2021

Broadly neutralizing antibodies target a hemagglutinin anchor epitope
Guthmiller, Jenna J.; Han, Julianna; Utset, Henry A.; Li, Lei; Lan, Linda Yu-Ling; Henry, Carole; Stamper, Christopher T.; McMahon, Meagan; O’Dell, George; Fernández-Quintero, Monica L.; Freyn, Alec W.; Amanat, Fatima; Stovicek, Olivia; Gentles, Lauren; Richey, Sara T.; de la Peña, Alba Torrents; Rosado, Victoria; Dugan, Haley L.; Zheng, Nai-Ying; Tepora, Micah E.; Bitar, Dalia J.; Changrob, Siriruk; Strohmeier, Shirin; Huang, Min; García-Sastre, Adolfo; Liedl, Klaus R.; Bloom, Jesse D.; Nachbagauer, Raffael; Palese, Peter; Krammer, Florian; Coughlan, Lynda; Ward, Andrew B.; Wilson, Patrick C.
Nature (2021doi
 
Structure-based classification predicts drug response in EGFR-mutant NSCLC
Robichaux, Jacqulyne P.; Le, Xiuning; Vijayan, R. S. K.; Hicks, J. Kevin; Heeke, Simon; Elamin, Yasir Y.; Lin, Heather Y.; Udagawa, Hibiki; Skoulidis, Ferdinandos; Tran, Hai; Varghese, Susan; He, Junqin; Zhang, Fahao; Nilsson, Monique B.; Hu, Lemei; Poteete, Alissa; Rinsurongkawong, Waree; Zhang, Xiaoshan; Ren, Chenghui; Liu, Xiaoke; Hong, Lingzhi; Zhang, Jianjun; Diao, Lixia; Madison, Russell; Schrock, Alexa B.; Saam, Jennifer; Raymond, Victoria; Fang, Bingliang; Wang, Jing; Ha, Min Jin; Cross, Jason B.; Gray, Jhanelle E.; Heymach, John V.
Nature (2021doi
 
Structural insights into the inhibition of glycine reuptake
Shahsavar, Azadeh; Stohler, Peter; Bourenkov, Gleb; Zimmermann, Iwan; Siegrist, Martin; Guba, Wolfgang; Pinard, Emmanuel; Sinning, Steffen; Seeger, Markus A.; Schneider, Thomas R.; Dawson, Roger J. P.; Nissen, Poul
Nature (2021doi
 
Mitochondrial sorting and assembly machinery operates by β-barrel switching
Takeda, Hironori; Tsutsumi, Akihisa; Nishizawa, Tomohiro; Lindau, Caroline; Busto, Jon V.; Wenz, Lena-Sophie; Ellenrieder, Lars; Imai, Kenichiro; Straub, Sebastian P.; Mossmann, Waltraut; Qiu, Jian; Yamamori, Yu; Tomii, Kentaro; Suzuki, Junko; Murata, Takeshi; Ogasawara, Satoshi; Nureki, Osamu; Becker, Thomas; Pfanner, Nikolaus; Wiedemann, Nils; Kikkawa, Masahide; Endo, Toshiya
Nature (2021doi
 
Combined inhibition of XIAP and BCL2 drives maximal therapeutic efficacy in genetically diverse aggressive acute myeloid leukemia
Hashimoto, Mari; Saito, Yoriko; Nakagawa, Ryo; Ogahara, Ikuko; Takagi, Shinsuke; Takata, Sadaaki; Amitani, Hanae; Endo, Mikiko; Yuki, Hitomi; Ramilowski, Jordan A.; Severin, Jessica; Manabe, Ri-ichiroh; Watanabe, Takashi; Ozaki, Kokoro; Kaneko, Akiko; Kajita, Hiroshi; Fujiki, Saera; Sato, Kaori; Honma, Teruki; Uchida, Naoyuki; Fukami, Takehiro; Okazaki, Yasushi; Ohara, Osamu; Shultz, Leonard D.; Yamada, Makoto; Taniguchi, Shuichi; Vyas, Paresh; de Hoon, Michiel; Momozawa, Yukihide; Ishikawa, Fumihiko
Nature Cancer 2 (3) (2021340-356 doi
 
The transcriptional corepressor CtBP2 serves as a metabolite sensor orchestrating hepatic glucose and lipid homeostasis
Sekiya, Motohiro; Kainoh, Kenta; Sugasawa, Takehito; Yoshino, Ryunosuke; Hirokawa, Takatsugu; Tokiwa, Hiroaki; Nakano, Shogo; Nagatoishi, Satoru; Tsumoto, Kouhei; Takeuchi, Yoshinori; Miyamoto, Takafumi; Matsuzaka, Takashi; Shimano, Hitoshi
Nature Communications 12 (1) (20216315 doi
 
Naturally-occurring spinosyn A and its derivatives function as argininosuccinate synthase activator and tumor inhibitor
Zou, Zizheng; Hu, Xiyuan; Luo, Tiao; Ming, Zhengnan; Chen, Xiaodan; Xia, Li; Luo, Wensong; Li, Jijia; Xu, Na; Chen, Ling; Cao, Dongsheng; Wen, Min; Kong, Fanrong; Peng, Kunjian; Xie, Yuanzhu; Li, Xuan; Ma, Dayou; Yang, Chuanyu; Chen, Ceshi; Yi, Wenjun; Liu, Ousheng; Liu, Suyou; Luo, Junli; Luo, Zhiyong
Nature Communications 12 (1) (20212263 doi
 
Creating enzymes and self-sufficient cells for biosynthesis of the non-natural cofactor nicotinamide cytosine dinucleotide
Wang, Xueying; Feng, Yanbin; Guo, Xiaojia; Wang, Qian; Ning, Siyang; Li, Qing; Wang, Junting; Wang, Lei; Zhao, Zongbao K.
Nature Communications 12 (1) (20212116 doi
 
Inhibitory mechanism of reveromycin A at the tRNA binding site of a class I synthetase
Chen, Bingyi; Luo, Siting; Zhang, Songxuan; Ju, Yingchen; Gu, Qiong; Xu, Jun; Yang, Xiang-Lei; Zhou, Huihao
Nature Communications 12 (1) (20211616 doi
 
Complete biosynthesis of a sulfated chondroitin in Escherichia coli
Badri, Abinaya; Williams, Asher; Awofiranye, Adeola; Datta, Payel; Xia, Ke; He, Wenqin; Fraser, Keith; Dordick, Jonathan S.; Linhardt, Robert J.; Koffas, Mattheos A. G.
Nature Communications 12 (1) (20211389 doi
 
Gilteritinib overcomes lorlatinib resistance in ALK-rearranged cancer
Mizuta, Hayato; Okada, Koutaroh; Araki, Mitsugu; Adachi, Jun; Takemoto, Ai; Kutkowska, Justyna; Maruyama, Kohei; Yanagitani, Noriko; Oh-hara, Tomoko; Watanabe, Kana; Tamai, Keiichi; Friboulet, Luc; Katayama, Kazuhiro; Ma, Biao; Sasakura, Yoko; Sagae, Yukari; Kukimoto-Niino, Mutsuko; Shirouzu, Mikako; Takagi, Satoshi; Simizu, Siro; Nishio, Makoto; Okuno, Yasushi; Fujita, Naoya; Katayama, Ryohei
Nature Communications 12 (1) (20211261 doi
 
Thioesterase-mediated side chain transesterification generates potent Gq signaling inhibitor FR900359
Hermes, Cornelia; Richarz, René; Wirtz, Daniel A.; Patt, Julian; Hanke, Wiebke; Kehraus, Stefan; Voß, Jan Hendrik; Küppers, Jim; Ohbayashi, Tsubasa; Namasivayam, Vigneshwaran; Alenfelder, Judith; Inoue, Asuka; Mergaert, Peter; Gütschow, Michael; Müller, Christa E.; Kostenis, Evi; König, Gabriele M.; Crüsemann, Max
Nature Communications 12 (1) (2021144 doi
 
Out-of-the-box deep learning prediction of pharmaceutical properties by broadly learned knowledge-based molecular representations
Shen, Wan Xiang; Zeng, Xian; Zhu, Feng; Wang, Ya li; Qin, Chu; Tan, Ying; Jiang, Yu Yang; Chen, Yu Zong
Nature Machine Intelligence (2021doi
 
Extraction of protein dynamics information from cryo-EM maps using deep learning
Matsumoto, Shigeyuki; Ishida, Shoichi; Araki, Mitsugu; Kato, Takayuki; Terayama, Kei; Okuno, Yasushi
Nature Machine Intelligence (2021doi
 
Monitoring protein conformational changes using fluorescent nanoantennas
Harroun, Scott G.; Lauzon, Dominic; Ebert, Maximilian C. C. J. C.; Desrosiers, Arnaud; Wang, Xiaomeng; Vallée-Bélisle, Alexis
Nature Methods (2021doi
 
Development of ProTx-II Analogues as Highly Selective Peptide Blockers of Nav1.7 for the Treatment of Pain
Adams, Gregory L.; Pall, Parul S.; Grauer, Steven M.; Zhou, Xiaoping; Ballard, Jeanine E.; Vavrek, Marissa; Kraus, Richard L.; Morissette, Pierre; Li, Nianyu; Colarusso, Stefania; Bianchi, Elisabetta; Palani, Anandan; Klein, Rebecca; John, Christopher T.; Wang, Deping; Tudor, Matthew; Nolting, Andrew F.; Biba, Mirlinda; Nowak, Timothy; Makarov, Alexey A.; Reibarkh, Mikhail; Buevich, Alexei V.; Zhong, Wendy; Regalado, Erik L.; Wang, Xiao; Gao, Qi; Shahripour, Aurash; Zhu, Yuping; de Simone, Daniele; Frattarelli, Tommaso; Pasquini, Nicolo’ Maria; Magotti, Paola; Iaccarino, Roberto; Li, Yuxing; Solly, Kelli; Lee, Keun-Joong; Wang, Weixun; Chen, Feifei; Zeng, Haoyu; Wang, Jixin; Regan, Hilary; Amin, Rupesh P.; Regan, Christopher P.; Burgey, Christopher S.; Henze, Darrell A.; Sun, Chengzao; Tellers, David M.
Journal of Medicinal Chemistry (2021doi
 
Fragment-to-Lead Medicinal Chemistry Publications in 2020
de Esch, Iwan J. P.; Erlanson, Daniel A.; Jahnke, Wolfgang; Johnson, Christopher N.; Walsh, Louise
Journal of Medicinal Chemistry (2021doi
 
Lead Optimization of Influenza Virus RNA Polymerase Inhibitors Targeting PA–PB1 Interaction
Mizuta, Satoshi; Otaki, Hiroki; Ishikawa, Takeshi; Makau, Juliann Nzembi; Yamaguchi, Tomoko; Fujimoto, Takuya; Takakura, Nobuyuki; Sakauchi, Nobuki; Kitamura, Shuji; Nono, Hikaru; Nishi, Ryota; Tanaka, Yoshimasa; Takeda, Kohsuke; Nishida, Noriyuki; Watanabe, Ken
Journal of Medicinal Chemistry (2021doi
 
Discovery of Novel BRD4 Ligand Scaffolds by Automated Navigation of the Fragment Chemical Space
Piticchio, Serena G.; Martínez-Cartró, Míriam; Scaffidi, Salvatore; Rachman, Moira; Rodriguez-Arevalo, Sergio; Sanchez-Arfelis, Ainoa; Escolano, Carmen; Picaud, Sarah; Krojer, Tobias; Filippakopoulos, Panagis; von Delft, Frank; Galdeano, Carles; Barril, Xavier
Journal of Medicinal Chemistry (2021doi
 
Relaxed Substrate Requirements of Sterol 14α-Demethylase from Naegleria fowleri Are Accompanied by Resistance to Inhibition
Hargrove, Tatiana Y.; Wawrzak, Zdzislaw; Rachakonda, Girish; Nes, W. David; Villalta, Fernando; Guengerich, F. Peter; Lepesheva, Galina I.
Journal of Medicinal Chemistry (2021doi
 
Integrative Modeling of PROTAC-Mediated Ternary Complexes
Weng, Gaoqi; Li, Dan; Kang, Yu; Hou, Tingjun
Journal of Medicinal Chemistry (2021doi
 
Lysine Covalent Antagonists of Melanoma Inhibitors of Apoptosis Protein
Udompholkul, Parima; Baggio, Carlo; Gambini, Luca; Alboreggia, Giulia; Pellecchia, Maurizio
Journal of Medicinal Chemistry (2021doi
 
Photosensitive and Photoswitchable TRPA1 Agonists Optically Control Pain through Channel Desensitization
Qiao, Zhen; Luo, Jiajie; Tang, Yi-Quan; Zhou, Qiqi; Qi, Hang; Yin, Zhengji; Tang, Xiaowen; Zhu, Wei; Zhang, Yanru; Wei, Ningning; Wang, KeWei
Journal of Medicinal Chemistry (2021doi
 
Development and Profiling of Inverse Agonist Tools for the Neuroprotective Transcription Factor Nurr1
Zaienne, Daniel; Willems, Sabine; Schierle, Simone; Heering, Jan; Merk, Daniel
Journal of Medicinal Chemistry (2021doi
 
Discovery of EEDi-5273 as an Exceptionally Potent and Orally Efficacious EED Inhibitor Capable of Achieving Complete and Persistent Tumor Regression
Rej, Rohan Kalyan; Wang, Changwei; Lu, Jianfeng; Wang, Mi; Petrunak, Elyse; Zawacki, Kaitlin P.; McEachern, Donna; Yang, Chao-Yie; Wang, Lu; Li, Ruiting; Chinnaswamy, Krishnapriya; Wen, Bo; Sun, Duxin; Stuckey, Jeanne A.; Zhou, Yunlong; Chen, Jianyong; Tang, Guozhi; Wang, Shaomeng
Journal of Medicinal Chemistry (2021doi
 
Optimization of Beclin 1-Targeting Stapled Peptides by Staple Scanning Leads to Enhanced Antiproliferative Potency in Cancer Cells
Yang, Qifan; Qiu, Xianxiu; Zhang, Xiaozhe; Yu, Yingting; Li, Na; Wei, Xing; Feng, Guoqin; Li, Yan; Zhao, Yanxiang; Wang, Renxiao
Journal of Medicinal Chemistry (2021doi
 
Novel Allosteric Inhibitors of Deoxyhypusine Synthase against Malignant Melanoma: Design, Synthesis, and Biological Evaluation
Liu, Kai-li; Li, Xin-yang; Wang, De-pu; Xue, Wen-han; Qian, Xin-hua; Li, Yu-heng; Lin, Qi-qi; Li, Shuai; Meng, Fan-hao
Journal of Medicinal Chemistry (2021doi
 
Discovery of ARD-2585 as an Exceptionally Potent and Orally Active PROTAC Degrader of Androgen Receptor for the Treatment of Advanced Prostate Cancer
Xiang, Weiguo; Zhao, Lijie; Han, Xin; Qin, Chong; Miao, Bukeyan; McEachern, Donna; Wang, Yu; Metwally, Hoda; Kirchhoff, Paul D.; Wang, Lu; Matvekas, Aleksas; He, Miao; Wen, Bo; Sun, Duxin; Wang, Shaomeng
Journal of Medicinal Chemistry (2021doi
 
Berotralstat (BCX7353): Structure-Guided Design of a Potent, Selective, and Oral Plasma Kallikrein Inhibitor to Prevent Attacks of Hereditary Angioedema (HAE)
Kotian, Pravin L.; Wu, Minwan; Vadlakonda, Satish; Chintareddy, Venkat; Lu, Pengcheng; Juarez, Luis; Kellogg-Yelder, Debra; Chen, Xilin; Muppa, Saritha; Chambers-Wilson, Ramanda; Davis Parker, Cynthia; Williams, Jason; Polach, Kevin J.; Zhang, Weihe; Raman, Krishnan; Babu, Yarlagadda S.
Journal of Medicinal Chemistry (2021doi
 
Fluorovinylsulfones and -Sulfonates as Potent Covalent Reversible Inhibitors of the Trypanosomal Cysteine Protease Rhodesain: Structure–Activity Relationship, Inhibition Mechanism, Metabolism, and In Vivo Studies
Jung, Sascha; Fuchs, Natalie; Johe, Patrick; Wagner, Annika; Diehl, Erika; Yuliani, Tri; Zimmer, Collin; Barthels, Fabian; Zimmermann, Robert A.; Klein, Philipp; Waigel, Waldemar; Meyr, Jessica; Opatz, Till; Tenzer, Stefan; Distler, Ute; Räder, Hans-Joachim; Kersten, Christian; Engels, Bernd; Hellmich, Ute A.; Klein, Jochen; Schirmeister, Tanja
Journal of Medicinal Chemistry (2021doi
 
[11C]CHDI-626, a PET Tracer Candidate for Imaging Mutant Huntingtin Aggregates with Reduced Binding to AD Pathological Proteins
Liu, Longbin; Johnson, Peter D.; Prime, Michael E.; Khetarpal, Vinod; Lee, Matthew R.; Brown, Christopher J.; Chen, Xuemei; Clark-Frew, Daniel; Coe, Samuel; Conlon, Mike; Davis, Randall; Ensor, Samantha; Esposito, Simone; Moren, Anton Forsberg; Gai, Xinjie; Green, Samantha; Greenaway, Catherine; Haber, James; Halldin, Christer; Hayes, Sarah; Herbst, Todd; Herrmann, Frank; Heßmann, Manuela; Hsai, Ming Min; Kotey, Adrian; Mangette, John E.; Mills, Matthew R.; Monteagudo, Edith; Nag, Sangram; Nibbio, Martina; Orsatti, Laura; Schaertl, Sabine; Scheich, Christoph; Sproston, Joanne; Stepanov, Vladimir; Varnäs, Katarina; Varrone, Andrea; Wityak, John; Mrzljak, Ladislav; Munoz-Sanjuan, Ignacio; Bard, Jonathan A.; Dominguez, Celia
Journal of Medicinal Chemistry (2021doi
 
Why All the Fury over Furin?
Osman, Essam Eldin A.; Rehemtulla, Alnawaz; Neamati, Nouri
Journal of Medicinal Chemistry (2021doi
 
NMR-Guided Design of Potent and Selective EphA4 Agonistic Ligands
Baggio, Carlo; Kulinich, Anna; Dennys, Cassandra N.; Rodrigo, Rochelle; Meyer, Kathrin; Ethell, Iryna; Pellecchia, Maurizio
Journal of Medicinal Chemistry (2021doi
 
Structure-Based Optimization of 3-Phenyl-N-(2-(3-phenylureido)ethyl)thiophene-2-sulfonamide Derivatives as Selective Mcl-1 Inhibitors
Li, Yan; Fan, Wenjie; Gong, Qineng; Tian, Jie; Zhou, Mi; Li, Qing; Uwituze, Laura B.; Zhang, Zhichao; Hong, Ran; Wang, Renxiao
Journal of Medicinal Chemistry (2021doi
 
A Photohormone for Light-Dependent Control of PPARα in Live Cells
Willems, Sabine; Morstein, Johannes; Hinnah, Konstantin; Trauner, Dirk; Merk, Daniel
Journal of Medicinal Chemistry (2021doi
 
Design, Synthesis, and Evaluation of VHL-Based EZH2 Degraders to Enhance Therapeutic Activity against Lymphoma
Tu, Yalin; Sun, Yameng; Qiao, Shuang; Luo, Yao; Liu, Panpan; Jiang, Zhong-Xing; Hu, Yumin; Wang, Zifeng; Huang, Peng; Wen, Shijun
Journal of Medicinal Chemistry (2021doi
 
Discovery of M-1121 as an Orally Active Covalent Inhibitor of Menin-MLL Interaction Capable of Achieving Complete and Long-Lasting Tumor Regression
Zhang, Meng; Aguilar, Angelo; Xu, Shilin; Huang, Liyue; Chinnaswamy, Krishnapriya; Sleger, Taryn; Wang, Bo; Gross, Stefan; Nicolay, Brandon N.; Ronseaux, Sebastien; Harvey, Kaitlin; Wang, Yu; McEachern, Donna; Kirchhoff, Paul D.; Liu, Zhaomin; Stuckey, Jeanne; Tron, Adriana E.; Liu, Tao; Wang, Shaomeng
Journal of Medicinal Chemistry (2021doi
 
Structure–Activity Relationship Analysis of Cocrystallized Gliptin-like Pyrrolidine, Trifluorophenyl, and Pyrimidine-2,4-Dione Dipeptidyl Peptidase-4 Inhibitors
Tomovic, Katarina; Ilic, Budimir S.; Smelcerovic, Andrija
Journal of Medicinal Chemistry (2021doi
 
Design of Negative and Positive Allosteric Modulators of the Cannabinoid CB2 Receptor Derived from the Natural Product Cannabidiol
Navarro, Gemma; Gonzalez, Angel; Sánchez-Morales, Adrià; Casajuana-Martin, Nil; Gómez-Ventura, Marc; Cordomí, Arnau; Busqué, Félix; Alibés, Ramon; Pardo, Leonardo; Franco, Rafael
Journal of Medicinal Chemistry (2021doi
 
Unraveling the Role of Linker Design in Proteolysis Targeting Chimeras
Bemis, Troy A.; La Clair, James J.; Burkart, Michael D.
Journal of Medicinal Chemistry (2021doi
 
Adenosine A2AR/A1R Antagonists Enabling Additional H3R Antagonism for the Treatment of Parkinson’s Disease
Hagenow, Stefanie; Affini, Anna; Pioli, Elsa Y.; Hinz, Sonja; Zhao, Yan; Porras, Gregory; Namasivayam, Vigneshwaran; Müller, Christa E.; Lin, Jian-Sheng; Bezard, Erwan; Stark, Holger
Journal of Medicinal Chemistry (2021doi
 
Computational Bioactivity Fingerprint Similarities To Navigate the Discovery of Novel Scaffolds
Xiong, Guo-Li; Zhao, Yue; Liu, Lu; Ma, Zhong-Ye; Lu, Ai-Ping; Cheng, Yan; Hou, Ting-Jun; Cao, Dong-Sheng
Journal of Medicinal Chemistry (2021doi
 
Thiazolidinedione “Magic Bullets” Simultaneously Targeting PPARγ and HDACs: Design, Synthesis, and Investigations of their In Vitro and In Vivo Antitumor Effects
Tilekar, Kalpana; Hess, Jessica D.; Upadhyay, Neha; Bianco, Alessandra Lo; Schweipert, Markus; Laghezza, Antonio; Loiodice, Fulvio; Meyer-Almes, Franz-Josef; Aguilera, Renato J.; Lavecchia, Antonio; C S, Ramaa
Journal of Medicinal Chemistry (2021doi
 
Discovery of New Imidazo[2,1-b]thiazole Derivatives as Potent Pan-RAF Inhibitors with Promising In Vitro and In Vivo Anti-melanoma Activity
Abdel-Maksoud, Mohammed S.; El-Gamal, Mohammed I.; Lee, Bong S.; Gamal El-Din, Mahmoud M.; Jeon, Hong R.; Kwon, Dow; Ammar, Usama M.; Mersal, Karim I.; Ali, Eslam M. H.; Lee, Kyung-Tae; Yoo, Kyung Ho; Han, Dong Keun; Lee, Jae Kyun; Kim, Garam; Choi, Hong Seok; Kwon, Young Jik; Lee, Kwan Hyi; Oh, Chang Hyun
Journal of Medicinal Chemistry (2021doi
 
Orally Active Peptide Vector Allows Using Cannabis to Fight Pain While Avoiding Side Effects
Gallo, Maria; Moreno, Estefanía; Defaus, Sira; Ortega-Alvaro, Antonio; Gonzalez, Angel; Robledo, Patricia; Cavaco, Marco; Neves, Vera; Castanho, Miguel A. R. B.; Casadó, Vicent; Pardo, Leonardo; Maldonado, Rafael; Andreu, David
Journal of Medicinal Chemistry (2021doi
 
Discovery of Dihydro-1,4-Benzoxazine Carboxamides as Potent and Highly Selective Inhibitors of Sirtuin-1
Spinck, Martin; Bischoff, Matthias; Lampe, Philipp; Meyer-Almes, Franz-Josef; Sievers, Sonja; Neumann, Heinz
Journal of Medicinal Chemistry (2021doi
 
Betulonic Acid Derivatives Interfering with Human Coronavirus 229E Replication via the nsp15 Endoribonuclease
Stevaert, Annelies; Krasniqi, Besir; Van Loy, Benjamin; Nguyen, Tien; Thomas, Joice; Vandeput, Julie; Jochmans, Dirk; Thiel, Volker; Dijkman, Ronald; Dehaen, Wim; Voet, Arnout; Naesens, Lieve
Journal of Medicinal Chemistry (2021doi
 
Progress toward B-Cell Lymphoma 6 BTB Domain Inhibitors for the Treatment of Diffuse Large B-Cell Lymphoma and Beyond
Ai, Yong; Hwang, Lucia; MacKerell, Alexander D.; Melnick, Ari; Xue, Fengtian
Journal of Medicinal Chemistry (2021doi
 
Three-Dimensional Proteome-Wide Scale Screening for the 5-Alpha Reductase Inhibitor Finasteride: Identification of a Novel Off-Target
Giatti, Silvia; Di Domizio, Alessandro; Diviccaro, Silvia; Falvo, Eva; Caruso, Donatella; Contini, Alessandro; Melcangi, Roberto Cosimo
Journal of Medicinal Chemistry (2021doi
 
Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion
Konteatis, Zenon; Travins, Jeremy; Gross, Stefan; Marjon, Katya; Barnett, Amelia; Mandley, Everton; Nicolay, Brandon; Nagaraja, Raj; Chen, Yue; Sun, Yabo; Liu, Zhixiao; Yu, Jie; Ye, Zhixiong; Jiang, Fan; Wei, Wentao; Fang, Cheng; Gao, Yi; Kalev, Peter; Hyer, Marc L.; DeLaBarre, Byron; Jin, Lei; Padyana, Anil K.; Dang, Lenny; Murtie, Joshua; Biller, Scott A.; Sui, Zhihua; Marks, Kevin M.
Journal of Medicinal Chemistry (2021doi
 
Tetrahydroquinoline-Capped Histone Deacetylase 6 Inhibitor SW-101 Ameliorates Pathological Phenotypes in a Charcot–Marie–Tooth Type 2A Mouse Model
Shen, Sida; Picci, Cristina; Ustinova, Kseniya; Benoy, Veronick; Kutil, Zsófia; Zhang, Guiping; Tavares, Maurício T.; Pavlíček, Jiří; Zimprich, Chad A.; Robers, Matthew B.; Van Den Bosch, Ludo; Bařinka, Cyril; Langley, Brett; Kozikowski, Alan P.
Journal of Medicinal Chemistry (2021doi
 
Illuminating a Dark Kinase: Structure-Guided Design, Synthesis, and Evaluation of a Potent Nek1 Inhibitor and Its Effects on the Embryonic Zebrafish Pronephros
Baumann, Georg; Meckel, Tobias; Böhm, Kevin; Shih, Yung-Hsin; Dickhaut, Mirco; Reichardt, Torben; Pilakowski, Johannes; Pehl, Ulrich; Schmidt, Boris
Journal of Medicinal Chemistry (2021doi
 
C@PA: Computer-Aided Pattern Analysis to Predict Multitarget ABC Transporter Inhibitors
Namasivayam, Vigneshwaran; Silbermann, Katja; Wiese, Michael; Pahnke, Jens; Stefan, Sven Marcel
Journal of Medicinal Chemistry (2021doi
 
Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective β-Secretase (BACE1) Inhibitors over BACE2
Fujimoto, Kazuki; Yoshida, Shuhei; Tadano, Genta; Asada, Naoya; Fuchino, Kouki; Suzuki, Shinji; Matsuoka, Eriko; Yamamoto, Takahiko; Yamamoto, Shiho; Ando, Shigeru; Kanegawa, Naoki; Tonomura, Yutaka; Ito, Hisanori; Moechars, Diederik; Rombouts, Frederik J. R.; Gijsen, Harrie J. M.; Kusakabe, Ken-ichi
Journal of Medicinal Chemistry (2021doi
 
Discovery of an Orally Efficacious Positive Allosteric Modulator of the Glucagon-like Peptide-1 Receptor
Willard, Francis S.; Wainscott, David B.; Showalter, Aaron D.; Stutsman, Cynthia; Ma, Wenzhen; Cardona, Guemalli R.; Zink, Richard W.; Corkins, Christopher M.; Chen, Qi; Yumibe, Nathan; Agejas, Javier; Cumming, Graham R.; Minguez, José Miguel; Jiménez, Alma; Mateo, Ana I.; Castaño, Ana M.; Briere, Daniel A.; Sloop, Kyle W.; Bueno, Ana B.
Journal of Medicinal Chemistry (2021doi
 
Conformational Constraint between Aromatic Residue Side Chains in the “Message” Sequence of the Peptide Arodyn Using Ring Closing Metathesis Results in a Potent and Selective Kappa Opioid Receptor Antagonist
Gisemba, Solomon A.; Ferracane, Michael J.; Murray, Thomas F.; Aldrich, Jane V.
Journal of Medicinal Chemistry (2021doi
 
Thermodynamic Dissection of Potency and Selectivity of Cytosolic Hsp90 Inhibitors
Yoshimura, Chihoko; Nagatoishi, Satoru; Kuroda, Daisuke; Kodama, Yasuo; Uno, Takao; Kitade, Makoto; Chong-Takata, Khoontee; Oshiumi, Hiromi; Muraoka, Hiromi; Yamashita, Satoshi; Kawai, Yuichi; Ohkubo, Shuichi; Tsumoto, Kouhei
Journal of Medicinal Chemistry (2021doi
 
Small-Molecule HSP27 Inhibitor Abolishes Androgen Receptors in Glioblastoma
Li, Yaxin; Orahoske, Cody M.; Geldenhuys, Werner J.; Bhattarai, Asmita; Sabbagh, Abboud; Bobba, Viharika; Salem, Fatma M.; Zhang, Wenjing; Shukla, Girish C.; Lathia, Justin D.; Wang, Bingcheng; Su, Bin
Journal of Medicinal Chemistry (2021doi
 
Structure- and Similarity-Based Survey of Allosteric Kinase Inhibitors, Activators, and Closely Related Compounds
Laufkötter, Oliver; Hu, Huabin; Miljković, Filip; Bajorath, Jürgen
Journal of Medicinal Chemistry (2021doi
 
Evaluation of the Structure–Activity Relationship of Microtubule-Targeting 1,2,4-Triazolo[1,5-a]pyrimidines Identifies New Candidates for Neurodegenerative Tauopathies
Oukoloff, Killian; Nzou, Goodwell; Varricchio, Carmine; Lucero, Bobby; Alle, Thibault; Kovalevich, Jane; Monti, Ludovica; Cornec, Anne-Sophie; Yao, Yuemang; James, Michael J.; Trojanowski, John Q.; Lee, Virginia M. Y.; Smith, Amos B.; Brancale, Andrea; Brunden, Kurt R.; Ballatore, Carlo
Journal of Medicinal Chemistry (2021doi
 
Generation of Highly Selective, Potent, and Covalent G Protein-Coupled Receptor Kinase 5 Inhibitors
Rowlands, Rachel A.; Chen, Qiuyan; Bouley, Renee A.; Avramova, Larisa V.; Tesmer, John J. G.; White, Andrew D.
Journal of Medicinal Chemistry (2021doi
 
Discovery of selective irreversible inhibitors of B-Lymphoid tyrosine kinase (BLK)
Fu, Tiancheng; Zuo, Yingying; Zhong, Zhenpeng; Chen, Xuan; Pan, Zhengying
European Journal of Medicinal Chemistry (2021114051 doi
 
Ligand-based rational design, synthesis and evaluation of novel potential chemical chaperones for opsin
Pasqualetto, Gaia; Pileggi, Elisa; Schepelmann, Martin; Varricchio, Carmine; Rozanowska, Malgorzata; Brancale, Andrea; Bassetto, Marcella
European Journal of Medicinal Chemistry 226 (2021113841 doi
 
Application of the dual-tail approach for the design and synthesis of novel Thiopyrimidine–Benzenesulfonamide hybrids as selective carbonic anhydrase inhibitors
Abdel-Mohsen, Heba T.; El Kerdawy, Ahmed M.; Omar, Mohamed A.; Petreni, Andrea; Allam, Rasha M.; El Diwani, Hoda I.; Supuran, Claudiu T.
European Journal of Medicinal Chemistry (2021114004 doi
 
Synthesis, biological evaluation, and in silico studies of potential activators of apoptosis and carbonic anhydrase inhibitors on isatin-5-sulfonamide scaffold
Krymov, Stepan K.; Scherbakov, Alexander M.; Salnikova, Diana I.; Sorokin, Danila V.; Dezhenkova, Lyubov G.; Ivanov, Ivan V.; Vullo, Daniela; De Luca, Viviana; Capasso, Clemente; Supuran, Claudiu T.; Shchekotikhin, Andrey E.
European Journal of Medicinal Chemistry (2021113997 doi
 
Identification of indole-based activators of insulin degrading enzyme
Kraupner, Nicolas; Dinh, Chau Phi; Wen, Xiaoan; Landry, Valérie; Herledan, Adrien; Leroux, Florence; Bosc, Damien; Charton, Julie; Maillard, Clara; Warenghem, Sandrine; Duplan, Isabelle; Piveteau, Catherine; Hennuyer, Nathalie; Staels, Bart; Deprez, Benoit; Deprez-Poulain, Rebecca
European Journal of Medicinal Chemistry (2021113982 doi
 
Novel nucleocapsid protein-targeting phenanthridine inhibitors of SARS-CoV-2
Wang, Yi-Ting; Long, Xin-Yan; Ding, Xiao; Fan, Shi-Rui; Cai, Jie-Yun; Yang, Bi-Juan; Zhang, Xin-Fang; Luo, Rong-hua; Yang, Lian; Ruan, Ting; Ren, Juan; Jing, Chen-Xu; Zheng, Yong-Tang; Hao, Xiao-Jiang; Chen, Duo-Zhi
European Journal of Medicinal Chemistry (2021113966 doi
 
Piperazine squaric acid diamides, a novel class of allosteric P2X7 receptor antagonists
Patberg, Marius; Isaak, Andreas; Füsser, Friederike; Ortiz Zacarías, Natalia V.; Vinnenberg, Laura; Schulte, Janine; Michetti, Lucia; Grey, Lucie; van der Horst, Cas; Hundehege, Petra; Koch, Oliver; Heitman, Laura H.; Budde, Thomas; Junker, Anna
European Journal of Medicinal Chemistry (2021113838 doi
 
Design, synthesis and biological evaluation of novel hybrids targeting mTOR and HDACs for potential treatment of hepatocellular carcinoma
Zhai, Shiyang; Zhang, Huimin; Chen, Rui; Wu, Jiangxia; Ai, Daiqiao; Tao, Shunming; Cai, Yike; Zhang, Ji-Quan; Wang, Ling
European Journal of Medicinal Chemistry (2021113824 doi
 
Further hit optimization of 6-(trifluoromethyl)pyrimidin-2-amine based TLR8 modulators: Synthesis, biological evaluation and structure–activity relationships
Dolšak, Ana; Šribar, Dora; Scheffler, Alexander; Grabowski, Maria; Švajger, Urban; Gobec, Stanislav; Holze, Janine; Weindl, Günther; Wolber, Gerhard; Sova, Matej
European Journal of Medicinal Chemistry (2021113809 doi
 
Synthesis, structure-activity relationships, cocrystallization and cellular characterization of novel smHDAC8 inhibitors for the treatment of schistosomiasis
Ghazy, Ehab; Heimburg, Tino; Lancelot, Julien; Zeyen, Patrik; Schmidtkunz, Karin; Truhn, Anne; Darwish, Salma; Simoben, Conrad V.; Shaik, Tajith B.; Erdmann, Frank; Schmidt, Matthias; Robaa, Dina; Romier, Christophe; Jung, Manfred; Pierce, Ray; Sippl, Wolfgang
European Journal of Medicinal Chemistry (2021113745 doi
 
Design and evaluation of novel piperidine HIV-1 protease inhibitors with potency against DRV-resistant variants
Zhu, Mei; Zhou, Huiyu; Ma, Ling; Dong, Biao; Zhou, Jinming; Zhang, Guoning; Wang, Minghua; Wang, Juxian; Cen, Shan; Wang, Yucheng
European Journal of Medicinal Chemistry 220 (2021113450 doi
 
Current trends in computer aided drug design and a highlight of drugs discovered via computational techniques: A review
Sabe, Victor T.; Ntombela, Thandokuhle; Jhamba, Lindiwe A.; Maguire, Glenn E. M.; Govender, Thavendran; Naicker, Tricia; Kruger, Hendrik G.
European Journal of Medicinal Chemistry (2021113705 doi
 
Novel 1,2,4-triazine-quinoline hybrids: The privileged scaffolds as potent multi-target inhibitors of LPS-induced inflammatory response via dual COX-2 and 15-LOX inhibition
Ghanim, Amany M.; Rezq, Samar; Ibrahim, Tarek S.; Romero, Damian G.; Kothayer, Hend
European Journal of Medicinal Chemistry 219 (2021113457 doi
 
A novel small-molecule fatty acid synthase inhibitor with antitumor activity by cell cycle arrest and cell division inhibition
Qu, Hongyan; Shan, Kai; Tang, Chunlei; Cui, Guozhen; Fu, Guoling; Qi, Yumin; Cui, Jing; Li, Jiaqi; Wang, Rong; Feng, Ninghan; Chen, Yong Q.
European Journal of Medicinal Chemistry 219 (2021113407 doi
 
Discovery of Novel 2,3,5-Trisubstituted Pyridine Analogs as Potent Inhibitors of IL-1β via Modulation of the p38 MAPK Signaling Pathway
Carrasco, Esther; Gomez-Gutierrez, Patricia; Campos, Pedro M.; Vega, Miguel; Messeguer, Angel; Perez, Juan J.
European Journal of Medicinal Chemistry (2021113620 doi
 
Fragment-based drug design targeting syntenin PDZ2 domain involved in exosomal release and tumour spread
Garcia, Manon; Hoffer, Laurent; Leblanc, Raphaël; Benmansour, Fatiha; Feracci, Mikael; Derviaux, Carine; Egea-Jimenez, Antonio Luis; Roche, Philippe; Zimmermann, Pascale; Morelli, Xavier; Barral, Karine
European Journal of Medicinal Chemistry (2021113601 doi
 
Halting colorectal cancer metastasis via novel dual nanomolar MMP-9/MAO-A quinoxaline-based inhibitors; Design, synthesis, and evaluation
Ayoup, Mohammed Salah; Abu-Serie, Marwa M.; Awad, Laila F.; Teleb, Mohamed; Ragab, Hanan M.; Amer, Adel
European Journal of Medicinal Chemistry (2021113558 doi
 
A first-in-class anticancer dual HDAC2/FAK inhibitors bearing hydroxamates/benzamides capped by pyridinyl-1,2,4-triazoles
Mustafa, Muhamad; Abd El-Hafeez, Amer Ali; Abdelhamid, Dalia; Katkar, Gajanan D.; Mostafa, Yaser A.; Ghosh, Pradipta; Hayallah, Alaa M.; Abuo-Rahma, Gamal El-Din A.
European Journal of Medicinal Chemistry (2021113569 doi
 
Design and Biological Evaluation of Cinnamic and Phenylpropionic Amide Derivatives as Novel Dual Inhibitors of HIV-1 Protease and Reverse Transcriptase
Zhu, Mei; Shan, Qi; Ma, Ling; Wen, Jiajia; Dong, Biao; Zhang, Guoning; Wang, Minghua; Wang, Juxian; Zhou, Jinming; Cen, Shan; Wang, Yucheng
European Journal of Medicinal Chemistry (2021113498 doi
 
Contemporary advances of cyclic molecules proposed for inflammation
Neha, Kumari; Wakode, Sharad
European Journal of Medicinal Chemistry (2021113493 doi
 
Beyond direct Nrf2 activation; reinvestigating 1,2,4-oxadiazole scaffold as a master key unlocking the antioxidant cellular machinery for cancer therapy
Ayoup, Mohammed Salah; Abu-Serie, Marwa M.; Abdel-Hamid, Hamida; Teleb, Mohamed
European Journal of Medicinal Chemistry (2021113475 doi
 
Identification of novel 1,3-diaryl-1,2,4-triazole-capped histone deacetylase 6 inhibitors with potential anti-gastric cancer activity
Zhang, Xin-Hui; Kang, Hui-Qin; Tao, Yuan-Yuan; Li, Yi-Han; Zhao, Jun-Ru; Ya, Gao; Ma, Li-Ying; Liu, Hong-Min
European Journal of Medicinal Chemistry (2021113392 doi
 
Structure Property Relationships of N-Acylsulfonamides and Related Bioisosteres
Francisco, Karol R.; Varricchio, Carmine; Paniak, Thomas J.; Kozlowski, Marisa C.; Brancale, Andrea; Ballatore, Carlo
European Journal of Medicinal Chemistry (2021113399 doi
 
Mechanistic selectivity investigation and 2D-QSAR study of some new antiproliferative pyrazoles and pyrazolopyridines as potential CDK2 inhibitors
Hassan, Ghaneya S.; Georgey, Hanan H.; Mohammed, Esraa Z.; George, Riham F.; Mahmoud, Walaa R.; Omar, Farghaly A.
European Journal of Medicinal Chemistry (2021113389 doi
 
Design, synthesis, and structure-activity relationship of programmed cell death-1/programmed cell death-ligand 1 interaction inhibitors bearing a benzo[d]isothiazole scaffold
Chen, Hao; Wang, Ke; Yang, Yang; Huang, Xupeng; Dai, Xinyan; Feng, Zhiqiang
European Journal of Medicinal Chemistry (2021113377 doi
 
Synthesis, biological evaluation, and docking studies of novel pyrrolo[2,3-b]pyridine derivatives as both ectonucleotide pyrophosphatase/phosphodiesterase inhibitors and antiproliferative agents
Ullah, Saif; El-Gamal, Mohammed I.; El-Gamal, Randa; Pelletier, Julie; Sévigny, Jean; Shehata, Mahmoud K.; Anbar, Hanan S.; Iqbal, Jamshed
European Journal of Medicinal Chemistry (2021113339 doi
 
Comprehensive research on potent and selective carbonic anhydrase inhibitors: Synthesis, bioactivities and molecular modelling studies of 4-(3-(2-arylidenehydrazine-1-carbonyl)-5-(thiophen-2-yl)-1H-pyrazole-1-yl) benzenesulfonamides
Yamali, Cem; Sakagami, Hiroshi; Uesawa, Yoshihiro; Kurosaki, Kota; Satoh, Keitaro; Masuda, Yoshiko; Yokose, Satoshi; Ece, Abdulilah; Bua, Silvia; Angeli, Andrea; Supuran, Claudiu T.; Gul, Halise Inci
European Journal of Medicinal Chemistry (2021113351 doi
 
Developing novel classes of protein kinase CK1δ inhibitors by fusing [1,2,4]triazole with different bicyclic heteroaromatic systems
Grieco, Ilenia; Bissaro, Maicol; Tiz, Davide Benedetto; Perez, Daniel I.; Perez, Conception; Martinez, Ana; Redenti, Sara; Mariotto, Elena; Bortolozzi, Roberta; Viola, Giampietro; Cozza, Giorgio; Spalluto, Giampiero; Moro, Stefano; Federico, Stephanie
European Journal of Medicinal Chemistry (2021113331 doi
 
Recent advances in development of hetero-bivalent kinase inhibitors
Lee, Seungbeom; Kim, Jisu; Jo, Jeyun; Chang, Jae Won; Sim, Jaehoon; Yun, Hwayoung
European Journal of Medicinal Chemistry (2021113318 doi
 
2,5-Disubstituted furan derivatives containing 1,3,4-thiadiazole moiety as potent α-glucosidase and E. coli β-glucuronidase inhibitors
Li, Ya-Sheng; He, Min; Zhou, Tao-Shun; Wang, Qin; He, Lulu; Wang, Si-Jia; Hu, Bei; Wei, Bin; Wang, Hong; Cui, Zi-Ning
European Journal of Medicinal Chemistry (2021113322 doi
 
Design, synthesis, and evaluation of a novel prodrug, a S-trityl-L-cysteine derivative targeting kinesin spindle protein
Fukai, Ryota; Ogo, Naohisa; Ichida, Taiki; Yamane, Masayoshi; Sawada, Jun-ichi; Miyoshi, Nao; Murakami, Hisashi; Asai, Akira
European Journal of Medicinal Chemistry (2021113288 doi
 
Design, synthesis, biological evaluation and structure-activity relationship study of quinazolin-4(3H)-one derivatives as novel USP7 inhibitors
Li, Peng; Liu, Ying; Yang, Hua; Liu, Hong-Min
European Journal of Medicinal Chemistry (2021113291 doi
 
6-(methylsulfinyl)hexyl isothiocyanate (6-MITC) from Wasabia japonica alleviates inflammatory bowel disease (IBD) by potential inhibition of glycogen synthase kinase 3 beta (GSK-3β)
Lohning, Anna; Kidachi, Yumi; Kamiie, Katsuyoshi; Sasaki, Kazuo; Ryoyama, Kazuo; Yamaguchi, Hideaki
European Journal of Medicinal Chemistry (2021113250 doi
 
An insight into the anticancer potential of carbamates and thiocarbamates of 10-demethoxy-10-methylaminocolchicine
Krzywik, Julia; Aminpour, Maral; Janczak, Jan; Maj, Ewa; Moshari, Mahshad; Mozga, Witold; Wietrzyk, Joanna; Tuszyński, Jack A.; Huczyński, Adam
European Journal of Medicinal Chemistry (2021113282 doi
 
Combretastatin A-4 sulfur-containing heterocyclic derivatives: synthesis, antiproliferative activities and molecular docking studies
Faouzi, Abdelfattah; Arnaud, Alexandre; Bancet, Alexandre; Barette, Caroline; Preto, Jordane; Do, Cong Viet; Jordheim, Lars Petter; Bousfiha, Zineb; Binh Nguyen, Thi Thanh; Verrière, Marion; Farce, Amaury; Fauvarque, Marie-Odile; Barret, Roland; Lomberget, Thierry
European Journal of Medicinal Chemistry (2021113275 doi
 
Design, synthesis, biological evaluation, and docking studies of novel (imidazol-5-yl)pyrimidine-based derivatives as dual BRAFV600E/p38α inhibitors
Ali, Eslam M. H.; El-Telbany, Rania Farag A.; Abdel-Maksoud, Mohammed S.; Ammar, Usama M.; Mersal, Karim I.; Zaraei, Seyed-Omar; El-Gamal, Mohammed I.; Choi, Se-In; Lee, Kyung-Tae; Kim, Hee-Kwon; Lee, Kwan Hyi; Oh, Chang-Hyun
European Journal of Medicinal Chemistry (2021113277 doi
 
A Facile Synthesis of Diaryl Pyrroles Led to the Discovery of Potent Colchicine Site Antimitotic Agents
Romagnoli, Romeo; Oliva, Paola; Salvador, Maria Kimatrai; Manfredini, Stefano; Padroni, Chiara; Brancale, Andrea; Ferla, Salvatore; Hamel, Ernest; Ronca, Roberto; Maccarinelli, Federica; Rruga, Fatlum; Mariotto, Elena; Viola, Giampietro; Bortolozzi, Roberta
European Journal of Medicinal Chemistry (2021113229 doi
 
Design, synthesis, and biological evaluation of novel xanthone-alkylbenzylamine hybrids as multifunctional agents for the treatment of Alzheimer’s disease
Zhang, Zhipeng; Guo, Jie; Cheng, Maojun; Zhou, Weixin; Wan, Yang; Wang, Rikang; Fang, Yuanying; Jin, Yi; Liu, Jin; Xie, Sai-Sai
European Journal of Medicinal Chemistry (2021113154 doi
 
Phenyl 4-(2-oxopyrrolidin-1-yl)benzenesulfonates and phenyl 4-(2-oxopyrrolidin-1-yl)benzenesulfonamides as new antimicrotubule agents targeting the colchicine-binding site
Gagné-Boulet, Mathieu; Bouzriba, Chahrazed; Chavez Alvarez, Atziri Corin; Fortin, Sébastien
European Journal of Medicinal Chemistry (2021113136 doi
 
New biologically dynamic hybrid pharmacophore triazinoindole-based-thiadiazole as potent α-glucosidase inhibitors: In vitro and in silico study
Ahmad Khan, Aftab; Rahim, Fazal; Taha, Muhammad; Rehman, Wajid; Iqbal, Naveed; Wadood, Abdul; Ahmad, Nisar; Adnan Ali Shah, Syed; Ghoneim, Mohammed M.; Alshehri, Sultan; Salahuddin, Mohammed; Mohammed Khan, Khalid
International Journal of Biological Macromolecules (2021doi
 
New acetylphenol-based acyl thioureas broaden the scope of drug candidates for urease inhibition: synthesis, in vitro screening and in silico analysis
Zahra, Urage; Zaib, Sumera; Saeed, Aamer; Rehman, Mujeeb ur; Shabir, Ghulam; Alsaab, Hashem O.; Khan, Imtiaz
International Journal of Biological Macromolecules (2021doi
 
An in silico, structural, and biological analysis of lactoferrin of different mammals
da S. Vieira, Dielson; Polveiro, Richard C.; Butler, Thomas J.; Hackett, Timothy A.; Braga, Camila P.; Puniya, Bhanwar Lal; Teixeira, Weslen F. P.; de M. Padilha, Pedro; Adamec, Jiri; Feitosa, Francisco L. F.
International Journal of Biological Macromolecules 187 (2021119-126 doi
 
Relationship between the structure of a highly regular fucoidan from Fucus evanescens and its ability to form nanoparticles
Rasin, Anton B.; Shevchenko, Natalia M.; Silchenko, Artem S.; Kusaykin, Mikhail I.; Likhatskaya, Galina N.; Zvyagintsevа, Tatyana N.; Ermakova, Svetlana P.
International Journal of Biological Macromolecules 185 (2021679-687 doi
 
Flavonoids in Ampelopsis grossedentata as covalent inhibitors of SARS-CoV-2 3CLpro: Inhibition potentials, covalent binding sites and inhibitory mechanisms
Xiong, Yuan; Zhu, Guang-Hao; Zhang, Ya-Ni; Hu, Qing; Wang, Hao-Nan; Yu, Hao-Nan; Qin, Xiao-Ya; Guan, Xiao-Qing; Xiang, Yan-Wei; Tang, Hui; Ge, Guang-Bo
International Journal of Biological Macromolecules (2021doi
 
Structural analysis of EhPSP in complex with 3-phosphoglyceric acid from Entamoeba histolytica reveals a basis for its lack of phosphoglycerate mutase activity
Kumari, Poonam; Vijayan, Ramachandran; Gourinath, Samudrala
International Journal of Biological Macromolecules 178 (20211-10 doi
 
Pyrazoles as novel protein tyrosine phosphatase 1B (PTP1B) inhibitors: An in vitro and in silico study
Rocha, Sónia; Lucas, Mariana; Silva, Vera L. M.; Gomes, Pedro M. O.; Silva, Artur M. S.; Araújo, Alberto N.; Aniceto, Natália; Guedes, Rita C.; Corvo, M. Luísa; Fernandes, Eduarda; Freitas, Marisa
International Journal of Biological Macromolecules (2021doi
 
A multifunctional α-amylase BSGH13 from Bacillus subtilis BS-5 possessing endoglucanase and xylanase activities
Liu, Zhaoxing; Li, Jiahuang; Jie, Chen; Wu, Bin; Hao, Ning
International Journal of Biological Macromolecules 171 (2021166-176 doi
 
Toxic mechanism of pyrene to catalase and protective effects of vitamin C: Studies at the molecular and cell levels
Sun, Ning; Li, Meifei; Liu, Guiliang; Jing, Mingyang; He, Falin; Cao, Zhaozhen; Zong, Wansong; Tang, Jingchun; Gao, Canzhu; Liu, Rutao
International Journal of Biological Macromolecules 171 (2021225-233 doi
 
Understanding the molecular interactions of inhibitors against Bla1 beta-lactamase towards unraveling the mechanism of antimicrobial resistance
Bhattacharya, Sourya; Padhi, Aditya K.; Junghare, Vivek; Das, Neeladrisingha; Ghosh, Debashish; Roy, Partha; Zhang, Kam Y. J.; Hazra, Saugata
International Journal of Biological Macromolecules (2021doi
 
Biochemical characterization and molecular docking analysis of novel esterases from Sphingobium chungbukense DJ77
Shin, Woo-Ri; Um, Hyun-Ju; Kim, Young-Chang; Kim, Sun Chang; Cho, Byung-Kwan; Ahn, Ji-Young; Min, Jiho; Kim, Yang-Hoon
International Journal of Biological Macromolecules 168 (2021403-411 doi
 
Instability of therapeutic proteins — An overview of stresses, stabilization mechanisms and analytical techniques involved in lyophilized proteins
Butreddy, Arun; Janga, Karthik Yadav; Ajjarapu, Srinivas; Sarabu, Sandeep; Dudhipala, Narendar
International Journal of Biological Macromolecules 167 (2021309-325 doi
 
Structure‐based identification of dual ligands at the A2AR and PDE10A with anti‐proliferative effects in lung cancer cell‐lines
Kalash, Leen; Winfield, Ian; Safitri, Dewi; Bermudez, Marcel; Carvalho, Sabrina; Glen, Robert; Ladds, Graham; Bender, Andreas
Journal of Cheminformatics 13 (1) (202117 doi
 
In silico evaluation of the interaction between ACE2 and SARS-CoV-2 Spike protein in a hyperglycemic environment
Sartore, Giovanni; Bassani, Davide; Ragazzi, Eugenio; Traldi, Pietro; Lapolla, Annunziata; Moro, Stefano
Scientific Reports 11 (1) (202122860 doi
 
A unique amphiphilic triblock copolymer, nontoxic to human blood and potential supramolecular drug delivery system for dexamethasone
Mushtaq, Irrum; Akhter, Zareen; Farooq, Muhammad; Jabeen, Farukh; Rehman, Ashfaq Ur; Rehman, Sadia; Ayub, Sidra; Mirza, Bushra; Siddiq, Muhammad; Zaman, Farasat
Scientific Reports 11 (1) (202121507 doi
 
Mutant Gossypium universal stress protein-2 (GUSP-2) gene confers resistance to various abiotic stresses in E. coli BL-21 and CIM-496-Gossypium hirsutum
Hafeez, Muhammad Nadeem; Khan, Mohsin Ahmad; Sarwar, Bilal; Hassan, Sameera; Ali, Qurban; Husnain, Tayyab; Rashid, Bushra
Scientific Reports 11 (1) (202120466 doi
 
Defined d-hexapeptides bind CUG repeats and rescue phenotypes of myotonic dystrophy myotubes in a Drosophila model of the disease
Rapisarda, Anna; Bargiela, Ariadna; Llamusi, Beatriz; Pont, Isabel; Estrada-Tejedor, Roger; Garcia-España, Enrique; Artero, Ruben; Perez-Alonso, Manuel
Scientific Reports 11 (1) (202119417 doi
 
Exploration of the structural requirements of Aurora Kinase B inhibitors by a combined QSAR, modelling and molecular simulation approach
Ashraf, Sajda; Ranaghan, Kara E.; Woods, Christopher J.; Mulholland, Adrian J.; Ul-Haq, Zaheer
Scientific Reports 11 (1) (202118707 doi
 
Antibacterial and molecular docking studies of newly synthesized nucleosides and Schiff bases derived from sulfadimidines
Amer, Hamada H.; Eldrehmy, Essam Hassan; Abdel-Hafez, Salama Mostafa; Alghamdi, Youssef Saeed; Hassan, Magdy Yassin; Alotaibi, Saad H.
Scientific Reports 11 (1) (202117953 doi
 
Distinct mutations in importin-β family nucleocytoplasmic transport receptors transportin-SR and importin-13 affect specific cargo binding
Kimura, Makoto; Imai, Kenichiro; Morinaka, Yuriko; Hosono-Sakuma, Yoshiko; Horton, Paul; Imamoto, Naoko
Scientific Reports 11 (1) (202115649 doi
 
Insights into the molecular properties underlying antibacterial activity of prenylated (iso)flavonoids against MRSA
Kalli, Sylvia; Araya-Cloutier, Carla; Hageman, Jos; Vincken, Jean-Paul
Scientific Reports 11 (1) (202114180 doi
 
Extended JAZ degron sequence for plant hormone binding in jasmonate co-receptor of tomato SlCOI1-SlJAZ
Saito, Rina; Hayashi, Kengo; Nomoto, Haruna; Nakayama, Misuzu; Takaoka, Yousuke; Saito, Hiroaki; Yamagami, Souhei; Muto, Toshiya; Ueda, Minoru
Scientific Reports 11 (1) (202113612 doi
 
Natural variants in SARS-CoV-2 Spike protein pinpoint structural and functional hotspots with implications for prophylaxis and therapeutic strategies
Pokhrel, Suman; Kraemer, Benjamin R.; Burkholz, Scott; Mochly-Rosen, Daria
Scientific Reports 11 (1) (202113120 doi
 
Taurine ameliorates thioacetamide induced liver fibrosis in rats via modulation of toll like receptor 4/nuclear factor kappa B signaling pathway
Younis, Nancy S.; Ghanim, Amal M. H.; Elmorsy, Mohammad A.; Metwaly, Heba A.
Scientific Reports 11 (1) (202112296 doi
 
Molecular insight into isoform specific inhibition of PI3K-α and PKC-η with dietary agents through an ensemble pharmacophore and docking studies
Bhaskar, Baki Vijaya; Rammohan, Aluru; Babu, Tirumalasetty Munichandra; Zheng, Gui Yu; Chen, Weibin; Rajendra, Wudayagiri; Zyryanov, Grigory V.; Gu, Wei
Scientific Reports 11 (1) (202112150 doi
 
Enhancement of protein thermostability by three consecutive mutations using loop-walking method and machine learning
Yoshida, Kazunori; Kawai, Shun; Fujitani, Masaya; Koikeda, Satoshi; Kato, Ryuji; Ema, Tadashi
Scientific Reports 11 (1) (202111883 doi
 
A study of deregulated MMR pathways and anticancer potential of curcuma derivatives using computational approach
Bhattacharya, Priyanjali; Patel, Trupti N.
Scientific Reports 11 (1) (202110110 doi
 
GPCR_LigandClassify.py; a rigorous machine learning classifier for GPCR targeting compounds
Ahmed, Marawan; Hasani, Horia Jalily; Kalyaanamoorthy, Subha; Barakat, Khaled
Scientific Reports 11 (1) (20219510 doi
 
Discovery of a novel RORγ antagonist with skin-restricted exposure for topical treatment of mild to moderate psoriasis
Liu, Suxing; Liu, Dong; Shen, Ru; Li, Di; Hu, Qiyue; Yan, Yinfa; Sun, Jiakang; Zhang, Fengqi; Wan, Hong; Dong, Ping; Feng, Jun; Zhang, Rumin; Li, Jing; Zhang, Lianshan; Tao, Weikang
Scientific Reports 11 (1) (20219132 doi
 
Anti-inflammatory activity of psoralen in human periodontal ligament cells via estrogen receptor signaling pathway
Li, Huxiao; Xu, Jianrong; Li, Xiaotian; Hu, Yi; Liao, Yue; Zhou, Wei; Song, Zhongchen
Scientific Reports 11 (1) (20218754 doi
 
Self-buffering capacity of a human sulfatase for central nervous system delivery
Wen, Yi; Salamat-Miller, Nazila; Jain, Keethkumar; Taylor, Katherine
Scientific Reports 11 (1) (20216727 doi
 
Crystal structures of non-oxidative decarboxylases reveal a new mechanism of action with a catalytic dyad and structural twists
Zeug, Matthias; Markovic, Nebojsa; Iancu, Cristina V.; Tripp, Joanna; Oreb, Mislav; Choe, Jun-yong
Scientific Reports 11 (1) (20213056 doi
 
Prediction of kinase inhibitors binding modes with machine learning and reduced descriptor sets
Abdelbaky, Ibrahim; Tayara, Hilal; Chong, Kil To
Scientific Reports 11 (1) (2021706 doi
 
Complex of human Melanotransferrin and SC57.32 Fab fragment reveals novel interdomain arrangement with ferric N-lobe and open C-lobe
Hayashi, Kristyn; Longenecker, Kenton L.; Liu, Yi-Liang; Faust, Bryan; Prashar, Aditi; Hampl, Johannes; Stoll, Vincent; Vivona, Sandro
Scientific Reports 11 (1) (2021566 doi
 
Ligand-based design of anticancer MMP2 inhibitors: a review
Sanyal, Saptarshi; Amin, Sk Abdul; Adhikari, Nilanjan; Jha, Tarun
Future Medicinal Chemistry (2021doi
 
Design and identification of two novel resveratrol derivatives as potential LSD1 inhibitors
Xu, Yongtao; Gao, Yunlong; Yang, Min; Wang, Meiting; Lu, Jiarui; Wu, Ziqing; Zhao, Junqiang; Yu, Yi; Wang, Chang; Zhao, Zongya; Gao, Qinghe; Duan, Yingchao; Han, Di
Future Medicinal Chemistry (2021doi
 
Synthesis of new hexahydropyrimido[1,2-a]azepine derivatives bearing functionalized aryl and heterocyclic moieties as anti-inflammatory agents
Hassanein, Hassanein H.; Abdel Rahman, Doaa E.; Fouad, Marwa A.; Ahmed, Rehab F.
Future Medicinal Chemistry (2021doi
 
Raloxifene, identified as a novel LSD1 inhibitor, suppresses the migration of renal cell carcinoma
Ma, Yuan; Zheng, Yan; Ji, Yanli; Wang, Xiuli; Ye, Baoxian
Future Medicinal Chemistry (2021doi
 
Computational repurposing of benzimidazole anthelmintic drugs as potential colchicine binding site inhibitors
Khattab, Muhammad; Al-Karmalawy, Ahmed A.
Future Medicinal Chemistry (2021doi
 
Engineering ‘Enzymelink’ for screening lead compounds to inhibit mPGES-1 while maintaining prostacyclin synthase activity
Ruan, Diana T.; Tang, Nanhong; Akasaka, Hironari; Lu, Renzhong; Ruan, Ke-He
Future Medicinal Chemistry (2021doi
 
Novel N-bridged pyrazole-1-carbothioamides with potential antiproliferative activity: design, synthesis, in vitro and in silico studies
El Azab, Islam H.; Saied, Essa M.; Osman, Alaa A.; Mehana, Amir E.; Saad, Hosam A.; Elkanzi, Nadia A. A.
Future Medicinal Chemistry (2021doi
 
Development and investigation of thiazolidinedione and pyrazoline compounds as antiangiogenic weapons targeting VEGFR-2
Upadhyay, Neha; Tilekar, Kalpana; Safuan, Sabreena; Kumar, Alan P.; Schweipert, Markus; Meyer-Almes, Franz-Josef; Ramaa, C. S.
Future Medicinal Chemistry (2021doi
 
Relative Binding Free-Energy Calculations at Lipid-Exposed Sites: Deciphering Hot Spots
Dickson, Callum J.; Hornak, Viktor; Duca, Jose S.
Journal of Chemical Information and Modeling (2021doi
 
Identification of Highly Selective Orexin 1 Receptor Antagonists Driven by Structure-Based Design
Lessel, Uta; Ferrara, Marco; Heine, Niklas; Marelli, Chiara; Carrettoni, Laura; Pfau, Roland; Schmidt, Esther; Riether, Doris
Journal of Chemical Information and Modeling (2021doi
 
Discovery of Diverse Natural Products as Inhibitors of SARS-CoV-2 Mpro Protease through Virtual Screening
Rubio-Martínez, Jaime; Jiménez-Alesanco, Ana; Ceballos-Laita, Laura; Ortega-Alarcón, David; Vega, Sonia; Calvo, Cristina; Benítez, Cristina; Abian, Olga; Velázquez-Campoy, Adrián; Thomson, Timothy M.; Granadino-Roldán, José Manuel; Gómez-Gutiérrez, Patricia; Pérez, Juan J.
Journal of Chemical Information and Modeling (2021doi
 
Mechanism-Based and Computational-Driven Covalent Drug Design
Luo, Yun Lyna
Journal of Chemical Information and Modeling (2021doi
 
Flexible CDOCKER: Hybrid Searching Algorithm and Scoring Function with Side Chain Conformational Entropy
Wu, Yujin; Brooks, Charles L.
Journal of Chemical Information and Modeling (2021doi
 
Cyclosporin A: Conformational Complexity and Chameleonicity
Ono, Satoshi; Naylor, Matthew R.; Townsend, Chad E.; Okumura, Chieko; Okada, Okimasa; Lee, Hsiau-Wei; Lokey, R. Scott
Journal of Chemical Information and Modeling (2021doi
 
Identification of Novel CD39 Inhibitors Based on Virtual Screening and Enzymatic Assays
Zhao, Yunshuo; Chen, Xiaotong; Ding, Zhe; He, Chuanjie; Gao, Guanfei; Lyu, Sifan; Gao, Yanfeng; Du, Jiangfeng
Journal of Chemical Information and Modeling (2021doi
 
Integrated Approach to Identify Selective PTP1B Inhibitors Targeting the Allosteric Site
Yang, Ying; Zhang, Lei; Tian, Jinying; Ye, Fei; Xiao, Zhiyan
Journal of Chemical Information and Modeling (2021doi
 
FEPrepare: A Web-Based Tool for Automating the Setup of Relative Binding Free Energy Calculations
Zavitsanou, Stamatia; Tsengenes, Alexandros; Papadourakis, Michail; Amendola, Giorgio; Chatzigoulas, Alexios; Dellis, Dimitris; Cosconati, Sandro; Cournia, Zoe
Journal of Chemical Information and Modeling (2021doi
 
A Decade of Indonesian Atmosphere in Computer-Aided Drug Design
Hariono, Maywan; Wijaya, Dominikus B. E.; Chandra, Teddy; Frederick, Nico; Putri, Agnes B.; Herawati, Erlia; Warastika, Luthfi A.; Permatasari, Merry; Putri, Agata D. A.; Ardyantoro, Satrio
Journal of Chemical Information and Modeling (2021doi
 
Strengths and Weaknesses of Docking Simulations in the SARS-CoV-2 Era: the Main Protease (Mpro) Case Study
Llanos, Manuel A.; Gantner, Melisa E.; Rodriguez, Santiago; Alberca, Lucas N.; Bellera, Carolina L.; Talevi, Alan; Gavernet, Luciana
Journal of Chemical Information and Modeling (2021doi
 
Large-Scale Membrane Permeability Prediction of Cyclic Peptides Crossing a Lipid Bilayer Based on Enhanced Sampling Molecular Dynamics Simulations
Sugita, Masatake; Sugiyama, Satoshi; Fujie, Takuya; Yoshikawa, Yasushi; Yanagisawa, Keisuke; Ohue, Masahito; Akiyama, Yutaka
Journal of Chemical Information and Modeling (2021doi
 
Reconstruction of the Fas-Based Death-Inducing Signaling Complex (DISC) Using a Protein–Protein Docking Meta-Approach
Mahdizadeh, Sayyed Jalil; Thomas, Melissa; Eriksson, Leif A.
Journal of Chemical Information and Modeling (2021doi
 
Data-Driven Ensemble Docking to Map Molecular Interactions of Steroid Analogs with Hepatic Organic Anion Transporting Polypeptides
Tuerkova, Alzbeta; Ungvári, Orsolya; Laczkó-Rigó, Réka; Mernyák, Erzsébet; Szakács, Gergely; Özvegy-Laczka, Csilla; Zdrazil, Barbara
Journal of Chemical Information and Modeling (2021doi
 
Analysis of the Binding Sites on BAX and the Mechanism of BAX Activators through Extensive Molecular Dynamics Simulations
Feng, Guoqin; Zhang, Xiangying; Li, Yan; Wang, Renxiao
Journal of Chemical Information and Modeling (2021doi
 
Lean-Docking: Exploiting Ligands’ Predicted Docking Scores to Accelerate Molecular Docking
Berenger, Francois; Kumar, Ashutosh; Zhang, Kam Y. J.; Yamanishi, Yoshihiro
Journal of Chemical Information and Modeling (2021doi
 
AUTOSTERE: Systematic Search for Scaffold Replacement Opportunities within Structural Databases
Heal, Jonathan R.; Sheridan, Joseph M.; Kulkarni, Manisha; Liptrott, Neill; Egan, Deirdre; Khoo, Saye; Matthews, Ian; Hamilton, William D. O.
Journal of Chemical Information and Modeling (2021doi
 
Identification of Phelligridin-Based Compounds as Novel Human CD73 Inhibitors
Lyu, Sifan; Zhao, Yunshuo; Zeng, Xiao; Chen, Xiaotong; Meng, Qingqing; Ding, Zhe; Zhao, Wenshan; Qi, Yuanming; Gao, Yanfeng; Du, Jiangfeng
Journal of Chemical Information and Modeling (2021doi
 
Machine Learning Models to Predict Inhibition of the Bile Salt Export Pump
McLoughlin, Kevin S.; Jeong, Claire G.; Sweitzer, Thomas D.; Minnich, Amanda J.; Tse, Margaret J.; Bennion, Brian J.; Allen, Jonathan E.; Calad-Thomson, Stacie; Rush, Thomas S.; Brase, James M.
Journal of Chemical Information and Modeling 61 (2) (2021587-602 doi
 
Identification of Cryptic Binding Sites Using MixMD with Standard and Accelerated Molecular Dynamics
Smith, Richard D.; Carlson, Heather A.
Journal of Chemical Information and Modeling (2021doi
 
Efficient In Silico Saturation Mutagenesis of a Member of the Caspase Protease Family
Öhlknecht, Christoph; Katz, Sonja; Kröß, Christina; Sprenger, Bernhard; Engele, Petra; Schneider, Rainer; Oostenbrink, Chris
Journal of Chemical Information and Modeling (2021doi
 
Bringing Structural Implications and Deep Learning-Based Drug Identification for KRAS Mutants
Mehmood, Aamir; Kaushik, Aman Chandra; Wang, Qiankun; Li, Cheng-Dong; Wei, Dong-Qing
Journal of Chemical Information and Modeling (2021doi
 
FMODB: The World’s First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method
Takaya, Daisuke; Watanabe, Chiduru; Nagase, Shunpei; Kamisaka, Kikuko; Okiyama, Yoshio; Moriwaki, Hirotomo; Yuki, Hitomi; Sato, Tomohiro; Kurita, Noriyuki; Yagi, Yoichiro; Takagi, Tatsuya; Kawashita, Norihito; Takaba, Kenichiro; Ozawa, Tomonaga; Takimoto-Kamimura, Midori; Tanaka, Shigenori; Fukuzawa, Kaori; Honma, Teruki
Journal of Chemical Information and Modeling (2021doi
 
General Purpose Structure-Based Drug Discovery Neural Network Score Functions with Human-Interpretable Pharmacophore Maps
Brown, Benjamin P.; Mendenhall, Jeffrey; Geanes, Alexander R.; Meiler, Jens
Journal of Chemical Information and Modeling (2021doi
 
Characterization of novel heterocyclic compounds based on 4-aryl-4H-chromene scaffold as anticancer agents: Design, synthesis, antiprofilerative activity against resistant cancer cells, dual β-tubulin/c-Src inhibition, cell cycle arrest and apoptosis induction
Abdelall, Eman K. A.; A. H. Elshemy, Heba; Labib, Madlen B.; E. A. Mohamed, Fatma
Bioorganic Chemistry (2021105591 doi
 
Synthesis, anticancer evaluation and molecular docking of new benzothiazole scaffolds targeting FGFR-1
Abd El-Meguid, Eman A.; Mohi El-Deen, Eman M.; Moustafa, Gaber O.; Awad, Hanem M.; Nossier, Eman S.
Bioorganic Chemistry (2021105504 doi
 
Discovery of N-(1,3,4-thiadiazol-2-yl)benzamide derivatives containing a 6,7-methoxyquinoline structure as novel EGFR/HER-2 dual-target inhibitors against cancer growth and angiogenesis
Li, Xin-yang; Wang, De-pu; Li, Shuai; Xue, Wen-han; Qian, Xin-hua; Liu, Kai-li; Li, Yu-heng; Lin, Qi-qi; Dong, Gang; Meng, Fan-hao; Jian, Ling-yan
Bioorganic Chemistry (2021105469 doi
 
Design, synthesis and mechanistic study of novel diarylpyrazole derivatives as anti-inflammatory agents with reduced cardiovascular side effects
Amin, Noha H.; Hamed, Mohammed I. A.; Abdel-Fattah, Maha M.; Abusabaa, Ahmed H. A.; El-Saadi, Mohammed T.
Bioorganic Chemistry 116 (2021105394 doi
 
A novel method to produce synthetic murine CXCL10 for efficient screening of functional variants
Decalf, Jérémie; Tom, Jeffrey; Mai, Elaine; Hernandez-Barry, Hilda; Noland, Cameron L.; Vollmar, Breanna S.; Li, Alice; Li, Hong; Xie, Daniel; Zhu, Lunchao; Payandeh, Jian; Wu, Cong; Comps-Agrar, Laetitia; Moussion, Christine; Albert, Matthew L.; Song, Aimin
Bioorganic Chemistry 116 (2021105376 doi
 
Design and synthesis of novel pyridopyrimidine derivatives with anchoring non-coplanar aromatic extensions of EGFR inhibitory activity
Eissa, Amal A. M.; Aljamal, Kholoud F. M.; Ibrahim, Hany S.; Abdelrasheed Allam, Heba
Bioorganic Chemistry 116 (2021105318 doi
 
Anticancer profile and anti-inflammatory effect of new N-(2-((4-(1,3-diphenyl-1H-pyrazol-4-yl)pyridine sulfonamide derivatives
Abdel-Maksoud, Mohammed S.; Mohamed Hassan, Rasha; Abdel-Sattar El-Azzouny, Aida; Nabil Aboul-Enein, Mohamed; Oh, Chang-Hyun
Bioorganic Chemistry (2021105424 doi
 
Continuous Sirtuin/HDAC (histone deacetylase) activity assay using thioamides as PET (Photoinduced Electron Transfer) -based fluorescence quencher
Zessin, Matthes; Meleshin, Marat; Simic, Zeljko; Kalbas, Diana; Arbach, Miriam; Gebhardt, Philip; Melesina, Jelena; Liebscher, Sandra; Bordusa, Frank; Sippl, Wolfgang; Barinka, Cyril; Schutkowski, Mike
Bioorganic Chemistry (2021105425 doi
 
Synthesis, biological evaluation and molecular docking of new sulfonamide-based indolinone derivatives as multitargeted kinase inhibitors against leukemia
El-Hussieny, Marwa; El-Sayed, Naglaa F.; Fouad, Marwa A.; Ewies, Ewies F.
Bioorganic Chemistry (2021105421 doi
 
Synthesis, biological evaluation, and molecular docking studies of deoxygenated C-glycosides as LpxC inhibitors
Dreger, Alexander; Hoff, Katharina; Agoglitta, Oriana; Bülbül, Emre F.; Melesina, Jelena; Sippl, Wolfgang; Holl, Ralph
Bioorganic Chemistry (2021105403 doi
 
Synthesis, in vitro anticancer activity and in silico studies of certain pyrazole-based derivatives as potential inhibitors of cyclin dependent kinases (CDKs)
Mohammed, Esraa Z.; Mahmoud, Walaa R.; George, Riham F.; Hassan, Ghaneya S.; Omar, Farghaly A.; Georgey, Hanan H.
Bioorganic Chemistry (2021105347 doi
 
Double-edged Swords: Diaryl Pyrazoline Thiazolidinediones Synchronously Targeting Cancer Epigenetics and Angiogenesis
Upadhyay, Neha; Tilekar, Kalpana; Safuan, Sabreena; Kumar, Alan P.; Schweipert, Markus; Meyer-Almes, Franz-Josef; C S, Ramaa
Bioorganic Chemistry (2021105350 doi
 
The design, synthesis and cellular imaging of a tumor-anchored, potent and cell-permeable BRD4-targeted fluorescent ligands
Zhang, Hang; Zhang, Mingliang; Zheng, Yi-Chao; Zhang, Jin-Ge; Xu, Haiwei
Bioorganic Chemistry 114 (2021105120 doi
 
Biological Evaluation and Synthesis of Calcitroic Acid
Yu, Olivia B.; Webb, Daniel A.; Di Milo, Elliot S.; Mutchie, Tania R.; Teske, Kelly A.; Chen, Taosheng; Lin, Wenwei; Peluso-Iltisc, Carole; Rochel, Natacha; Helmstädter, Moritz; Merk, Daniel; Arnold, Leggy A.
Bioorganic Chemistry (2021105310 doi
 
Discovery of a series of 5-phenyl-2-furan derivatives containing 1,3-thiazole moiety as potent Escherichia coli β-glucuronidase inhibitors
Zhou, Tao-Shun; He, Lu-Lu; He, Jing; Yang, Zhi-Kun; Zhou, Zhen-Yi; Du, Ao-Qi; Yu, Jin-Biao; Li, Ya-Sheng; Wang, Si-Jia; Wei, Bin; Cui, Zi-Ning; Wang, Hong
Bioorganic Chemistry (2021105306 doi
 
Transforming Type II to Type I c-Met kinase inhibitors via combined scaffold hopping and structure-guided synthesis of new series of 1,3,4-thiadiazolo[2,3-c]-1,2,4-triazin-4-one derivatives
El-Wakil, Marwa H.; Teleb, Mohamed
Bioorganic Chemistry (2021105304 doi
 
Synthesis, Molecular Docking, and Evaluation of Antibacterial Activity of 1,2,4-Triazole-Norfloxacin Hybrids
Yang, Ping; Luo, Jia-Bao; Wang, Zi-Zhou; Zhang, Li-Lei; Feng, Jin; Xie, Xiao-Bao; Shi, Qing-Shan; Zhang, Xin-Guo
Bioorganic Chemistry (2021105270 doi
 
Semicarbazones, thiosemicarbazone, thiazole and oxazole analogues as monoamine oxidase inhibitors: Synthesis, characterization, biological evaluation, molecular docking, and kinetic studies
Uroos Qazi, Syeda; Naz, Asia; Hameed, Abdul; Abdulrhman Osra, Faisal; Jalil, Saquib; Iqbal, Jamshed; Adnan Ali Shah, Syed; Zeeshan Mirza, Agha
Bioorganic Chemistry (2021105209 doi
 
Pyridazinones containing dithiocarbamoyl moieties as a new class of selective MAO-B inhibitors
Besada, Pedro; Viña, Dolores; Costas, Tamara; Carmen Costas-Lago, María; Vila, Noemí; Torres-Terán, Iria; Sturlese, Mattia; Moro, Stefano; Terán, Carmen
Bioorganic Chemistry (2021105203 doi
 
Synthesis, in vitro antiurease, in vivo antinematodal activity of quinoline analogs and their in-silico study
Zaman, Khalid; Rahim, Fazal; Taha, Muhammad; Sajid, Muhammad; Hayat, Shawkat; Nawaz, Muhammad; Salahuddin, Mohammed; Iqbal, Naveed; Ullah Khan, Naqeeb; Adnan Ali Shah, Syed; Khalid Farooqui, Rai; Bahadar, Ali; Wadood, Abdul; Mohammed Khan, Khalid
Bioorganic Chemistry (2021105199 doi
 
Design, synthesis, and biological evaluation of novel FXR agonists based on auraptene
Qiu, Qianqian; Wang, Yanjuan; Gu, Guolong; Zhang, Shichao; Zhao, Yining; Ling, Bai
Bioorganic Chemistry (2021105198 doi
 
Discovery of Small Molecule Acting as Multitarget Inhibitor of Colorectal Cancer by Simultaneous Blocking of the Key COX-2, 5-LOX and PIM-1 Kinase Enzymes
El-Miligy, Mostafa M. M.; Al-Kubeisi, Ahmed K.; El-Zemity, Saad R.; Nassra, Rasha A.; Abu-Serie, Marwa M.; Hazzaa, Aly A.
Bioorganic Chemistry (2021105171 doi
 
Discovery of 4-Benzyloxy and 4-(2-Phenylethoxy) Chalcone Fibrate Hybrids as Novel PPARα Agonists with Anti-hyperlipidemic and Antioxidant Activities: Design, Synthesis0020and in Vitro/in Vivo Biological Evaluation
Hassan, Rasha M.; Aboutabl, Mona E.; Bozzi, Manuela; El-Behairy, Mohammed F.; El Kerdawy, Ahmed M.; Sampaolese, Beatrice; Desiderio, Claudia; Vincenzoni, Federica; Sciandra, Francesca; A. Y. Ghannam, Iman
Bioorganic Chemistry (2021105170 doi
 
N-(3-cyano-1H-indol-5-yl)isonicotinamide and N-(3-cyano-1H-indol-5-yl)-1H-benzo[d]imidazole-5-carboxamide derivatives:novel amide-based xanthine oxidase inhibitors
Tu, Shun; Zhang, Ting-jian; Zhang, Yi; Zhang, Xu; Zhang, Zhen-hao; Meng, Fan-hao
Bioorganic Chemistry (2021105181 doi
 
Novel Thienopyrimidine-Aminothiazole Hybrids: Design, Synthesis, Antibacterial Screening, Anticancer activity, Effects on Cell Cycle Profile, Caspase-3 Mediated Apoptosis and VEGFR-2 Inhibition
El-Dash, Yara; Elzayat, Emad; M.Abdou, Amr; Hassan, Rasha A.
Bioorganic Chemistry (2021105137 doi
 
Optimization of pyrazole-based compounds with 1,2,4-triazole-3-thiol moiety as selective COX-2 inhibitors cardioprotective drug candidates: Design, synthesis, cyclooxygenase inhibition, anti-inflammatory, ulcerogenicity, cardiovascular evaluation, and molecular modeling studies
Abdellatif, Khaled R. A.; Abdelall, Eman K. A.; Elshemy, Heba A. H.; Philoppes, John N.; Hassanein, Emad H. M.; Kahk, Nesma M.
Bioorganic Chemistry (2021105122 doi
 
New pyrimidine and pyrazole-based compounds as potential EGFR inhibitors: synthesis, anticancer, antimicrobial evaluation and computational studies
M. M. Othman, Ismail; Alamshany, Zahra M.; Tashkandi, Nada Y.; Gad-Elkareem, Mohamed A. M.; Anwar, Manal M.; Nossier, Eman S.
Bioorganic Chemistry (2021105078 doi
 
Novel thienopyrimidine analogues as potential metabotropic glutamate receptors inhibitors and anticancer activity : Synthesis, In-vitro , In-silico, and SAR approaches
Khedr, Mohammed A.; Abu-Zied, Khadiga M.; Zaghary, Wafaa A.; Aly, Ahmed S.; Shouman, Dina N.; Haffez, Hesham
Bioorganic Chemistry (2021104729 doi
 
3,7-Bis-Benzylidene Hydrazide Ciprofloxacin Derivatives as Promising Antiproliferative dual TOP I & TOP II Isomerases Inhibitors
Samir, Mohamed; Ramadan, Mohamed; Abdelrahman, Mostafa H.; Abdelbaset, Mahmoud S.; Abourehab, Mohammed A. S.; Abdel-Aziz, Mohamed; Abuo-Rahma, Gamal El-Din A.
Bioorganic Chemistry (2021104698 doi
 
Design, synthesis and in silico insights of new 7,8-disubstituted-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione derivatives with potent anticancer and multi-kinase inhibitory activities
Mohamed, Abdalla R.; El Kerdawy, Ahmed M.; George, Riham F.; Georgey, Hanan H.; Abdel Gawad, Nagwa M.
Bioorganic Chemistry 107 (2021104569 doi
 
Encoding mu-opioid receptor biased agonism with interaction fingerprints
Hernández-Alvarado, R. Bruno; Madariaga-Mazón, Abraham; Cosme-Vela, Fernando; Marmolejo-Valencia, Andrés F.; Nefzi, Adel; Martinez-Mayorga, Karina
Journal of Computer-Aided Molecular Design (2021doi
 
In silico identification of noncompetitive inhibitors targeting an uncharacterized allosteric site of falcipain-2
Hernández González, Jorge Enrique; Salas-Sarduy, Emir; Hernández Alvarez, Lilian; Barreto Gomes, Diego Enry; Pascutti, Pedro Geraldo; Oostenbrink, Chris; Leite, Vitor B. P.
Journal of Computer-Aided Molecular Design (2021doi
 
In silico modeling of PAX8–PPARγ fusion protein in thyroid carcinoma: influence of structural perturbation by fusion on ligand-binding affinity
Sakaguchi, Kaori; Okiyama, Yoshio; Tanaka, Shigenori
Journal of Computer-Aided Molecular Design (2021doi
 
Comparing predictive ability of QSAR/QSPR models using 2D and 3D molecular representations
Sato, Akinori; Miyao, Tomoyuki; Jasial, Swarit; Funatsu, Kimito
Journal of Computer-Aided Molecular Design (2021doi
 
Phytochemical Profiling, In Vitro and In Silico Anti-Microbial and Anti-Cancer Activity Evaluations and Staph GyraseB and h-TOP-IIβ Receptor-Docking Studies of Major Constituents of Zygophyllum coccineum L. Aqueous-Ethanolic Extract and Its Subsequent Fractions: An Approach to Validate Traditional Phytomedicinal Knowledge
Mohammed, Hamdoon A.; Khan, Riaz A.; Abdel-Hafez, Atef A.; Abdel-Aziz, Marwa; Ahmed, Eman; Enany, Shymaa; Mahgoub, Sebaey; Al-Rugaie, Osamah; Alsharidah, Mansour; Aly, Mohamed S. A.; Mehany, Ahmed B. M.; Hegazy, Mostafa M.
Molecules 26 (3) (2021doi
 
Design, Synthesis, Molecular Docking, and Tumor Resistance Reversal Activity Evaluation of Matrine Derivative with Thiophene Structure
Wei, Jinrui; Liang, Yuehui; Wu, Lichuan
Molecules 26 (2) (2021doi
 
5-Methoxybenzothiophene-2-Carboxamides as Inhibitors of Clk1/4: Optimization of Selectivity and Cellular Potency
ElHady, Ahmed K.; El-Gamil, Dalia S.; Chen, Po-Jen; Hwang, Tsong-Long; Abadi, Ashraf H.; Abdel-Halim, Mohammad; Engel, Matthias
Molecules 26 (4) (2021doi
 
A New CDK2 Inhibitor with 3-Hydrazonoindolin-2-One Scaffold Endowed with Anti-Breast Cancer Activity: Design, Synthesis, Biological Evaluation, and In Silico Insights
Al-Sanea, Mohammad M.; Obaidullah, Ahmad J.; Shaker, Mohamed E.; Chilingaryan, Garri; Alanazi, Mohammed M.; Alsaif, Nawaf A.; Alkahtani, Hamad M.; Alsubaie, Sultan A.; Abdelgawad, Mohamed A.
Molecules 26 (2) (2021doi
 
Establishing an Analogue Based In Silico Pipeline in the Pursuit of Novel Inhibitory Scaffolds against the SARS Coronavirus 2 Papain-Like Protease
Hajbabaie, Roxanna; Harper, Matthew T.; Rahman, Taufiq
Molecules 26 (4) (2021doi
 
Oxazinethione Derivatives as a Precursor to Pyrazolone and Pyrimidine Derivatives: Synthesis, Biological Activities, Molecular Modeling, ADME, and Molecular Dynamics Studies
Abdellattif, Magda H.; Shahbaaz, Mohd; Arief, M. M. H.; Hussien, Mostafa A.
Molecules 26 (18) (2021doi
 
Synthesis of Computationally Designed 2,5(6)-Benzimidazole Derivatives via Pd-Catalyzed Reactions for Potential E. coli DNA Gyrase B Inhibition
Aroso, Rafael T.; Guedes, Rita C.; Pereira, Mariette M.
Molecules 26 (5) (2021doi
 
Identification of DNA Methyltransferase-1 Inhibitor for Breast Cancer Therapy through Computational Fragment-Based Drug Design
Alkaff, Ahmad H.; Saragih, Mutiara; Imana, Shabrina N.; Nasution, Mochammad A.; Tambunan, Usman S.
Molecules 26 (2) (2021doi
 
N-phenyl-6-chloro-4-hydroxy-2-quinolone-3-carboxamides: Molecular Docking, Synthesis, and Biological Investigation as Anticancer Agents
Sabbah, Dima A.; Haroon, Rawan A.; Bardaweel, Sanaa K.; Hajjo, Rima; Sweidan, Kamal
Molecules 26 (1) (2021doi
 
MetaTREE, a Novel Database Focused on Metabolic Trees, Predicts an Important Detoxification Mechanism: The Glutathione Conjugation
Mazzolari, Angelica; Sommaruga, Luca; Pedretti, Alessandro; Vistoli, Giulio
Molecules 26 (7) (2021doi
 
Quantum Chemical Microsolvation by Automated Water Placement
Steiner, Miguel; Holzknecht, Tanja; Schauperl, Michael; Podewitz, Maren
Molecules 26 (6) (2021doi
 
A Novel Dual Drug Approach That Combines Ivermectin and Dihydromyricetin (DHM) to Reduce Alcohol Drinking and Preference in Mice
Silva, Joshua; Carry, Eileen; Xue, Chen; Zhang, Jifeng; Liang, Jing; Roberge, Jacques Y.; Davies, Daryl L.
Molecules 26 (6) (2021doi
 
Identification of Potential SARS-CoV-2 Main Protease and Spike Protein Inhibitors from the Genus Aloe: An In Silico Study for Drug Development
Abouelela, Mohamed E.; Assaf, Hamdy K.; Abdelhamid, Reda A.; Elkhyat, Ehab S.; Sayed, Ahmed M.; Oszako, Tomasz; Belbahri, Lassaad; El Zowalaty, Ahmed E.; Abdelkader, Mohamed Salaheldin A.
Molecules 26 (6) (2021doi
 
Fast Identification of Adverse Drug Reactions (ADRs) of Digestive and Nervous Systems of Organic Drugs by In Silico Models
Chen, Meimei; Yang, Zhaoyang; Gao, Yuxing; Li, Candong
Molecules 26 (4) (2021doi
 
Synthesis of Highly Potent Anti-Inflammatory Compounds (ROS Inhibitors) from Isonicotinic Acid
Yaqoob, Sana; Nasim, Nourina; Khanam, Rahila; Wang, Yan; Jabeen, Almas; Qureshi, Urooj; Ul-Haq, Zaheer; El-Seedi, Hesham R.; Jiang, Zi-Hua; Khan, Farooq-Ahmad
Molecules 26 (5) (2021doi
 
Microwave-Assisted Synthesis of (Piperidin-1-yl)quinolin-3-yl)methylene)hydrazinecarbothioamides as Potent Inhibitors of Cholinesterases: A Biochemical and In Silico Approach
Munir, Rubina; Zia-ur-Rehman, Muhammad; Murtaza, Shahzad; Zaib, Sumera; Javid, Noman; Awan, Sana J.; Iftikhar, Kiran; Athar, Muhammad M.; Khan, Imtiaz
Molecules 26 (3) (2021doi
 
7-(2-Anilinopyrimidin-4-yl)-1-benzazepin-2-ones Designed by a “Cut and Glue” Strategy Are Dual Aurora A/VEGF-R Kinase Inhibitors
Karatas, Mehmet; Chaikuad, Apirat; Berger, Bianca; Kubbutat, Michael H. G.; Totzke, Frank; Knapp, Stefan; Kunick, Conrad
Molecules 26 (6) (2021doi
 
The Alkaloid-Enriched Fraction of Pachysandra terminalis (Buxaceae) Shows Prominent Activity against Trypanosoma brucei rhodesiense
Flittner, Dagmar; Kaiser, Marcel; Mäser, Pascal; Lopes, Norberto P.; Schmidt, Thomas J.
Molecules 26 (3) (2021doi
 
Naturally Available Flavonoid Aglycones as Potential Antiviral Drug Candidates against SARS-CoV-2
Al-Karmalawy, Ahmed A.; Farid, Mai M.; Mostafa, Ahmed; Ragheb, Alia Y.; H. Mahmoud, Sara; Shehata, Mahmoud; Shama, Noura M. Abo; GabAllah, Mohamed; Mostafa-Hedeab, Gomaa; Marzouk, Mona M.
Molecules 26 (21) (2021doi
 
5-Aryl-1-Arylideneamino-1H-Imidazole-2(3H)-Thiones: Synthesis and In Vitro Anticancer Evaluation
Abu Almaaty, Ali H.; Toson, Eslam E. M.; El-Sayed, El-Sherbiny H.; Tantawy, Mohamed A. M.; Fayad, Eman; Abu Ali, Ola A.; Zaki, Islam
Molecules 26 (6) (2021doi
 
In Silico and In Vitro Analysis of Major Cannabis-Derived Compounds as Fatty Acid Amide Hydrolase Inhibitors
Criscuolo, Emanuele; De Sciscio, Maria L.; Fezza, Filomena; Maccarrone, Mauro
Molecules 26 (1) (2021doi
 
Synthesis and Biological Evaluation of Bicalutamide Analogues for the Potential Treatment of Prostate Cancer
Kandil, Sahar B.; McGuigan, Christopher; Westwell, Andrew D.
Molecules 26 (1) (2021doi
 
Structure-Based Virtual Screening Identifies Multiple Stable Binding Sites at the RecA Domains of SARS-CoV-2 Helicase Enzyme
Ahmad, Sajjad; Waheed, Yasir; Ismail, Saba; Bhatti, Saadia; Abbasi, Sumra W.; Muhammad, Khalid
Molecules 26 (5) (2021doi
 
Augmenting structure-based design with experimental protein-ligand interaction data: molecular recognition, interactive visualization and rescoring
Tosstorff, Andreas; Cole, Jason C.; Bartelt, Richard; Kuhn, Bernd
ChemMedChem n/a (n/a) (2021doi
 
A structure-based engineering approach to abrogate pre-existing antibody binding to biotherapeutics
Lin, Joanne; Lee, Stacey L.; Russell, Anna M.; Huang, Rong Fong; Batt, Micheal A.; Chang, Shawn S.; Ferrante, Andrea; Verdino, Petra
PLOS ONE 16 (7) (2021e0254944 doi
 
Subtractive genomics and molecular docking approach to identify drug targets against Stenotrophomonas maltophilia
Saleem, Hira; Ashfaq, Usman Ali; Nadeem, Habibullah; Zubair, Muhammad; Siddique, Muhammad Hussnain; Rasul, Ijaz
PLOS ONE 16 (12) (2021e0261111 doi
 
Acetylcholine esterase inhibitory activity of green synthesized nanosilver by naphthopyrones isolated from marine-derived Aspergillus niger
Abdelwahab, Ghada Mahmoud; Mira, Amira; Cheng, Yuan-Bin; Abdelaziz, Tarek A.; Lahloub, Mohamed Farid I.; Khalil, Ashraf Taha
PLOS ONE 16 (9) (2021e0257071 doi
 
The ubiquinone synthesis pathway is a promising drug target for Chagas disease
Nara, Takeshi; Nakagawa, Yukari; Tsuganezawa, Keiko; Yuki, Hitomi; Sekimata, Katsuhiko; Koyama, Hiroo; Ogawa, Naoko; Honma, Teruki; Shirouzu, Mikako; Fukami, Takehiro; Matsuo, Yuichi; Inaoka, Daniel Ken; Kita, Kiyoshi; Tanaka, Akiko
PLOS ONE 16 (2) (2021e0243855 doi
 
An influenza HA stalk reactive polymeric IgA antibody exhibits anti-viral function regulated by binary interaction between HA and the antibody
Sano, Kaori; Saito, Shinji; Suzuki, Tadaki; Kotani, Osamu; Ainai, Akira; van Riet, Elly; Tabata, Koshiro; Saito, Kumpei; Takahashi, Yoshimasa; Yokoyama, Masaru; Sato, Hironori; Maruno, Takahiro; Usami, Kaede; Uchiyama, Susumu; Ogawa-Goto, Kiyoko; Hasegawa, Hideki
PLOS ONE 16 (1) (2021e0245244 doi
 
Computational drug repurposing strategy predicted peptide-based drugs that can potentially inhibit the interaction of SARS-CoV-2 spike protein with its target (humanACE2)
Egieyeh, Samuel; Egieyeh, Elizabeth; Malan, Sarel; Christofells, Alan; Fielding, Burtram
PLOS ONE 16 (1) (2021e0245258 doi
 
Phylogenetic analyses, protein modeling and active site prediction of two pathogenesis related (PR2 and PR3) genes from bread wheat
Numan, Muhammad; Bukhari, Shazia Anwer; Rehman, Mahmood-ur; Mustafa, Ghulam; Sadia, Bushra
PLOS ONE 16 (9) (2021e0257392 doi
 
SARS-CoV-2 uses major endothelial integrin αvβ3 to cause vascular dysregulation in-vitro during COVID-19
Nader, Danielle; Fletcher, Nicola; Curley, Gerard F.; Kerrigan, Steven W.
PLOS ONE 16 (6) (2021e0253347 doi
 
Chemical and biological investigations of Limonium axillare reveal mechanistic evidence for its antidiabetic activity
Abdel-Sattar, Essam; Shams, Manal M.; Abd-Rabo, Marwa M.; Mahmoud, Nehad; Mahrous, Engy A.
PLOS ONE 16 (8) (2021e0255904 doi
 
New sulphonamide pyrolidine carboxamide derivatives: Synthesis, molecular docking, antiplasmodial and antioxidant activities
Onoabedje, Efeturi A.; Ibezim, Akachukwu; Okoro, Uchechukwu C.; Batra, Sanjay
PLOS ONE 16 (2) (2021e0243305 doi
 
Increased elastase sensitivity and decreased intramolecular interactions in the more transmissible 501Y.V1 and 501Y.V2 SARS-CoV-2 variants’ spike protein–an in silico analysis
Pokhrel, Suman; Kraemer, Benjamin R.; Lee, Lucia; Samardzic, Kate; Mochly-Rosen, Daria
PLOS ONE 16 (5) (2021e0251426 doi
 
In Silico Drug Designing for ala438 Deleted Ribosomal Protein S1 (RpsA) on the Basis of the Active Compound Zrl15
Wadood, Abdul; Shareef, Azam; Ur Rehman, Ashfaq; Muhammad, Shabbir; Khurshid, Beenish; Khan, Raham Sher; Shams, Sulaiman; Afridi, Sahib Gul
ACS Omega (2021doi
 
Pharmacophore-Based Virtual Screening and Molecular Dynamics Simulation for Identification of a Novel DNA Gyrase B Inhibitor with Benzoxazine Acetamide Scaffold
Elseginy, Samia A.; Anwar, Manal M.
ACS Omega (2021doi
 
Structure-Based Epitope Design: Toward a Greater Antibody–SARS-CoV-2 RBD Affinity
Traboulsi, Hassan; Khedr, Mohammed A.; Al-Faiyz, Yasair S. S.; Elgorashe, Rafea; Negm, Amr
ACS Omega (2021doi
 
Synthesis, Biological, and Molecular Docking Studies on 4,5,6,7-Tetrahydrobenzo[b]thiophene Derivatives and Their Nanoparticles Targeting Colorectal Cancer
Kamal, Shimaa; Derbala, Hamed Ahmed; Alterary, Seham Soliman; Ben Bacha, Abir; Alonazi, Mona; El-Ashrey, Mohamed Kandeel; Eid El-Sayed, Nahed Nasser
ACS Omega (2021doi
 
Antidiabetic Activity of Ficusonolide, a Triterpene Lactone from Ficus foveolata (Wall. ex Miq.): In Vitro, In Vivo, and In Silico Approaches
Din, Ala Ud; Khan, Maria; Shah, Muhammad Zahir; Rauf, Abdur; Rashid, Umer; Khalil, Anees Ahmed; Zaman, Khair; Al-Awthan, Yahya S.; Al-Duais, Mohammed A.; Bahattab, Omar; Mujawah, Adil A. H.; Muhammad, Naveed
ACS Omega (2021doi
 
Synthesis, Characterization, and Photocatalytic, Bactericidal, and Molecular Docking Analysis of Cu–Fe/TiO2 Photocatalysts: Influence of Metallic Impurities and Calcination Temperature on Charge Recombination
Khan, Muhammad Saqib; García, Marcos Fernández; Javed, Mehraj; Kubacka, Anna; Caudillo-Flores, Uriel; Halim, Sobia Ahsan; Khan, Ajmal; Al-Harrasi, Ahmed; Riaz, Nadia
ACS Omega (2021doi
 
Prediction Model of Clearance by a Novel Quantitative Structure–Activity Relationship Approach, Combination DeepSnap-Deep Learning and Conventional Machine Learning
Mamada, Hideaki; Nomura, Yukihiro; Uesawa, Yoshihiro
ACS Omega (2021doi
 
Styracifoline from the Vietnamese Plant Desmodium styracifolium: A Potential Inhibitor of Diabetes-Related and Thrombosis-Based Proteins
Tran, Trong D.; Bui, Thanh Q.; Le, Tuan A.; Nguyen, Mau T.; Hai, Nguyen Thi Thanh; Pham, Ngoc H.; Phan, Minh N.; Healy, Peter C.; Pham, Ngoc B.; Quinn, Ronald J.; Quy, Phan Tu; Triet, Nguyen Thanh; Nguyen, Hanh N.; Le, N. Hung; Phung, Trung V.; Nhung, Nguyen Thi Ai
ACS Omega (2021doi
 
Substituted Benzimidazole Analogues as Potential α-Amylase Inhibitors and Radical Scavengers
Akande, Akinsola Adegboye; Salar, Uzma; Khan, Khalid Mohammed; Syed, Shazia; Aboaba, Sherifat Adeyinka; Chigurupati, Sridevi; Wadood, Abdul; Riaz, Muhammad; Taha, Muhammad; Bhatia, Saurabh; Kanwal; Shamim, Shahbaz; Perveen, Shahnaz
ACS Omega (2021doi
 
Apoptosome Formation through Disruption of the K192-D616 Salt Bridge in the Apaf-1 Closed Form
Sahebazzamani, Fatemeh; Hosseinkhani, Saman; Eriksson, Leif A.; Fearnhead, Howard O.
ACS Omega (2021doi
 
Phenolic Profiling and Therapeutic Potential of Certain Isolated Compounds from Parkia roxburghii against AChE Activity as well as GABAA α5, GSK-3β, and p38α MAP-Kinase Genes
El Gizawy, Heba A.; Abo-Salem, Heba M.; Ali, Ali A.; Hussein, Mohammed A.
ACS Omega (2021doi
 
Synthesis and Biological Evaluation of Thiazole-Based Derivatives as Potential Acetylcholinesterase Inhibitors
Hemaida, Aya Y.; Hassan, Ghada S.; Maarouf, Azza R.; Joubert, Jacques; El-Emam, Ali A.
ACS Omega (2021doi
 
Symmetry–Binding Correlations of Crown Ether Complexes with Li+ and Na+
Shalit, Yaffa; Tuvi-Arad, Inbal
ACS Omega (2021doi
 
Molecular Dynamics Study of Conformational Changes of Tankyrase 2 Binding Subsites upon Ligand Binding
Hirano, Yoshinori; Okimoto, Noriaki; Fujita, Shigeo; Taiji, Makoto
ACS Omega (2021doi
 
In Vivo and In Silico Studies of Flavonoids Isolated from Pistacia integerrima as Potential Antidiarrheal Agents
Alhumaydhi, Fahad A.; Rauf, Abdur; Rashid, Umer; Bawazeer, Saud; Khan, Khalid; Mubarak, Mohammad S.; Aljohani, Abdullah S. M.; Khan, Haroon; El-Saber Batiha, Gaber; El-Esawi, Mohamed A.; Mishra, Abhay P.
ACS Omega (2021doi
 
Isolation, Biological Evaluation, and Molecular Docking Studies of Compounds from Sophora mollis (Royle) Graham Ex Baker
Quradha, Mohammed Mansour; Khan, Rasool; Adhikari, Achyut; Rauf, Abdur; Rashid, Umer; Bawazeer, Sami; Al-Awthan, Yahya S.; Bahattab, Omar; Mubarak, Mohammad S.
ACS Omega (2021doi
 
N-Aryl-3,4-dihydroisoquinoline Carbothioamide Analogues as Potential Urease Inhibitors
Ali, Fayaz; Shamim, Shahbaz; Lateef, Mehreen; Khan, Khalid Mohammed; Taha, Muhammad; Salar, Uzma; Wadood, Abdul; Rehman, Ashfaq Ur; Nawaz, Noor Ul Ain; Perveen, Shahnaz
ACS Omega (2021doi
 
Binding of Per- and Polyfluoro-alkyl Substances to Peroxisome Proliferator-Activated Receptor Gamma
Almeida, Nuno M. S.; Eken, Yiğitcan; Wilson, Angela K.
ACS Omega (2021doi
 
Cyclobutanone Inhibitor of Cobalt-Functionalized Metallo-γ-Lactonase AiiA with Cyclobutanone Ring Opening in the Active Site
Reidl, Cory T.; Mascarenhas, Romila; Mohammad, Thahani S. Habeeb; Lutz, Marlon R.; Thomas, Pei W.; Fast, Walter; Liu, Dali; Becker, Daniel P.
ACS Omega (2021doi
 
Exploring the Effect of Cyclization of Histamine H1 Receptor Antagonists on Ligand Binding Kinetics
Wang, Zhiyong; Bosma, Reggie; Kuhne, Sebastiaan; van den Bor, Jelle; Garabitian, Wrej; Vischer, Henry F.; Wijtmans, Maikel; Leurs, Rob; de Esch, Iwan J. P.
ACS Omega (2021doi
 
Synthesis, Hemolytic Studies, and In Silico Modeling of Novel Acefylline–1,2,4-Triazole Hybrids as Potential Anti-cancer Agents against MCF-7 and A549
Shahzadi, Irum; Zahoor, Ameer Fawad; Rasul, Azhar; Mansha, Asim; Ahmad, Sajjad; Raza, Zohaib
ACS Omega (2021doi
 
Design, Synthesis, Anticancer Evaluation, Enzymatic Assays, and a Molecular Modeling Study of Novel Pyrazole–Indole Hybrids
Hassan, Ashraf S.; Moustafa, Gaber O.; Awad, Hanem M.; Nossier, Eman S.; Mady, Mohamed F.
ACS Omega (2021doi
 
Synthesis and Anti-Pancreatic Cancer Activity Studies of Novel 3-Amino-2-hydroxybenzofused 2-Phospha-γ-lactones
Balam, Satheesh Krishna; Soora Harinath, Jayaprakash; Krishnammagari, Suresh Kumar; Gajjala, Raghavendra Reddy; Polireddy, Kishore; Baki, Vijaya Bhaskar; Gu, Wei; Valasani, Koteswara Rao; Avula, Vijaya Kumar Reddy; Vallela, Swetha; Zyryanov, Grigory Vasilievich; Pasupuleti, Visweswara Rao; Cirandur, Suresh Reddy
ACS Omega (2021doi
 
Discovery of Novel CCR5 Ligands as Anticolorectal Cancer Agents by Sequential Virtual Screening
El-Zohairy, Mariam A.; Zlotos, Darius P.; Berger, Martin R.; Adwan, Hassan H.; Mandour, Yasmine M.
ACS Omega (2021doi
 
Antibacterial, Antifungal, Antioxidant, and Docking Studies of Potential Dinaphthodiospyrols from Diospyros lotus Linn Roots
Aljohny, Bassam Oudh; Rauf, Abdur; Anwar, Yasir; Naz, Saima; Wadood, Abdul
ACS Omega (2021doi
 
Synthesis and Cytotoxic Activity of Novel Metal Complexes Derived from Methyl-3-(4-chlorophenyl)-3-hydroxy-2,2-dimethylpropanoate as Potential CDK8 Kinase Inhibitors
Aboelmagd, Ahmed; El Rayes, Samir M.; Gomaa, Mohamed S.; Fathalla, Walid; Ali, Ibrahim A. I.; Nafie, Mohamed S.; Pottoo, Faheem H.; Khan, Firdos Alam; Ibrahim, Mohamed M.
ACS Omega (2021doi
 
Novel 4-Oxoquinazoline-Based N-Hydroxypropenamides as Histone Deacetylase Inhibitors: Design, Synthesis, and Biological Evaluation
Anh, Duong T.; Hai, Pham-The; Huy, Le D.; Ngoc, Hoang B.; Ngoc, Trinh T. M.; Dung, Do T. M.; Park, Eun J.; Song, In K.; Kang, Jong S.; Kwon, Joo-Hee; Tung, Truong T.; Han, Sang-Bae; Nam, Nguyen-Hai
ACS Omega (2021doi
 
Indole-3-acetamides: As Potential Antihyperglycemic and Antioxidant Agents; Synthesis, In Vitro α-Amylase Inhibitory Activity, Structure–Activity Relationship, and In Silico Studies
Kanwal; Khan, Khalid Mohammed; Chigurupati, Sridevi; Ali, Farman; Younus, Munissa; Aldubayan, Maha; Wadood, Abdul; Khan, Huma; Taha, Muhammad; Perveen, Shahnaz
ACS Omega (2021doi
 
In Vivo Antinociceptive, Muscle Relaxant, Sedative, and Molecular Docking Studies of Peshawaraquinone Isolated from Fernandoa adenophylla (Wall. ex G. Don) Steenis
Alhumaydhi, Fahad A.; Aljohani, Abdullah S. M.; Rashid, Umer; Shah, Zafar Ali; Rauf, Abdur; Muhammad, Naveed; Al-Awthan, Yahya S.; Bahattab, Omar Salem
ACS Omega (2021doi
 
Design, synthesis, molecular modeling, and antimicrobial potential of novel 3-[(1H-pyrazol-3-yl)imino]indolin-2-one derivatives as DNA gyrase inhibitors
Alzahrani, Abdullah Y.; Ammar, Yousry A.; Salem, Mohamed A.; Abu-Elghait, Mohammed; Ragab, Ahmed
Archiv der Pharmazie n/a (n/a) (2021e2100266 doi
 
Green synthesis of novel antifungal 1,2,4-triazoles effective against γ-irradiated Candida parapsilosis
El-Hazek, Reham M.; Elkenawy, Nora M.; Zaher, Nashwa H.; El-Gazzar, Marwa G.
Archiv der Pharmazie n/a (n/a) (2021e2100287 doi
 
Design, synthesis, and evaluation of novel (E)-N'-(3-allyl-2-hydroxy)benzylidene-2-(4-oxoquinazolin-3(4H)-yl)acetohydrazides as antitumor agents
Dung, Do T. M.; Park, Eun J.; Anh, Duong T.; Hai, Pham-The; Huy, Le D.; Jun, Hye W.; Kwon, Joo-Hee; Young Ji, A.; Kang, Jong S.; Tung, Truong T.; Dung, Phan T. P.; Han, Sang-Bae; Nam, Nguyen-Hai
Archiv der Pharmazie n/a (n/a) (2021e2100216 doi
 
Pharmacophore-linked pyrazolo[3,4-d]pyrimidines as EGFR-TK inhibitors: Synthesis, anticancer evaluation, pharmacokinetics, and in silico mechanistic studies
Gaber, Ahmed A.; El-Morsy, Ahmed M.; Sherbiny, Farag F.; Bayoumi, Ashraf H.; El-Gamal, Kamal M.; El-Adl, Khaled; Al-Karmalawy, Ahmed A.; Ezz Eldin, Rogy R.; Saleh, Marwa A.; Abulkhair, Hamada S.
Archiv der Pharmazie n/a (n/a) (2021e2100258 doi
 
New functionalized 6-thienylpyrimidine-5-carbonitriles as antiproliferative agents against human breast cancer cells
AboulWafa, Omaima M.; Daabees, Hoda M. G.; Hammad, Ali; Badawi, Waleed A.
Archiv der Pharmazie n/a (n/a) (2021e2100177 doi
 
Design, synthesis, and pharmacological characterization of some 2-substituted-3-phenyl-quinazolin-4(3H)-one derivatives as phosphodiesterase inhibitors
Amin, Kamilia M.; Hegazy, Gehan H.; George, Riham F.; Ibrahim, Nahla R.; Mohamed, Nada M.
Archiv der Pharmazie n/a (n/a) (2021e2100051 doi
 
Design and synthesis of hydrazinecarbothioamide sulfones as potential antihyperglycemic agents
Aly, Ashraf A.; Hassan, Alaa A.; Makhlouf, Maysa M.; Alshammari, Mohammed B.; Mohamed Naguib Abdel Hafez, Sara; Refaie, Marwa M. M.; Bräse, Stefan; Nieger, Martin; Ramadan, Mohamed
Archiv der Pharmazie n/a (n/a) (2021e2000336 doi
 
Synthesis, Characterization, Antioxidant, Antileishmanial, Anticancer, DNA and Theoretical SARS-CoV-2 Interaction Studies of Copper(II) Carboxylate Complexes
Muhammad, Niaz; Khan, Ishaq N.; Ali, Zafar; Ibrahim, Mohammad; Shujah, Shaukat; Ali, Saqib; Ikram, Muhammad; Rehman, Sadia; Khan, Gul Shahzada; Wadood, Abdul; Noor, Awal; Schulzke, Carola
Journal of Molecular Structure (2021132308 doi
 
In Silico Study to Identify New Monoamine Oxidase Type A (MAO-A) Selective Inhibitors from Natural Source by Virtual Screening and Molecular Dynamics Simulation
Jalal, Khurshid; Khan, Kanwal; Haleem, Darakhshan Jabeen; Uddin, Reaz
Journal of Molecular Structure (2021132244 doi
 
Novel piperazine based compounds as potential inhibitors for SARS-CoV-2 Protease Enzyme: Synthesis and molecular docking study
Omar, Alaa Z.; Mosa, Tawfik M.; El-sadany, Samer K.; Hamed, Ezzat A.; El-atawy, Mohamed
Journal of Molecular Structure 1245 (2021131020 doi
 
Novel Copper Nano-complex Based on Tetraazamacrocyclic Backbone: Template Synthesis, Structural Elucidation, Cytotoxic, DNA Binding and Molecular Docking Studies
Fouad, R.; Shebl, Magdy; Saif, M.; Gamal, S.
Journal of Molecular Structure (2021132021 doi
 
Prodrugs of Sulfacetamide: Synthesis, X-Ray structure, Hirshfeld Analysis, Antibacterial Assessment, and Docking Studies
Ayoup, Mohammed Salah; Soliman, Saied M.; Haukka, Matti; Harras, Marwa F.; Menofy, Nagwan G. El; Ismail, Magda M. F.
Journal of Molecular Structure (2021132017 doi
 
Synthesis, Molecular docking, Molecular Dynamic, Quantum calculation, and Antibacterial Activity of New Schiff base-metal Complexes
Hashem, Heba E.; Nath, Ashutosh; Kumer, Ajoy
Journal of Molecular Structure (2021131915 doi
 
Synthesis, anti-proliferative activity, gene expression, docking and DFT investigation of novel Pyrazol-1-yl-thiazol-4(5H)-one derivatives
Aboelnaga, Asmaa; Mansour, Eman; Fahim, Asmaa M.; Elsayed, Ghada H.
Journal of Molecular Structure (2021131945 doi
 
Synthesis of novel 1,2,3-triazole based acridine and benzothiazole scaffold N-glycosides with anti-proliferative activity, docking studies, and comparative computational studies
Fahim, Asmaa M.; Tolan, Hala; El-Sayed, Wael A.
Journal of Molecular Structure (2021131941 doi
 
Ferrocenylimine-based homoleptic metal(II) complexes: Theoretical, biocompatibility, in vitro anti-proliferative, and in silico molecular docking and pharmacokinetics studies
Jayathuna, Mugamathu Ali; Ahamed, Sumeer; Kim, Young Guk; Gajendiran, Mani; Kim, Kyobum; Rahiman, Aziz Kalilur
Journal of Molecular Structure (2021131905 doi
 
Identification of 1,3-thiazinan-4-one urea-Based Derivatives as Potent FLT3/VEGFR2 Dual Inhibitors for the Treatment of Acute Myeloid Leukemia
Xu, Xingwei; Hu, Liping; Fan, Mengmeng; Hu, Ziwei; Li, Qiming; He, Huan; Qi, Baohui
Journal of Molecular Structure (2021131862 doi
 
Synthesis, crystal and molecular structure, DFT, vibrational spectroscopic, hirshfeld surfaces analyses and molecular docking of a novel compound N-(3-((1-(5-bromo-2-(pyrrolidin-1-yl)phenyl)-5- oxo-[1,2,4]triazolo[4,3-a]quinazolin-4(5H)-yl)methyl)phenyl)- 2-thiomorpholinoacetamide
Chen, Yu-Mei; Wang, Zhong-Yuan; Chen, Dong-Mei; Ye, Wen-Jun; Liao, Tian-Hui; Zhao, Chun-Shen; Liao, Wei-Ke; Zhou, Zhi-Xu
Journal of Molecular Structure (2021131796 doi
 
Synthesis, bioinformatics and biological evaluation of novel α-aminophosphonates as antibacterial agents: DFT, Molecular Docking and ADME/T Studies
K'Tir, Hacène; Amira, Aïcha; Benzaid, Chahrazed; Aouf, Zineb; Benharoun, Souad; Chemam, Yasmine; Zerrouki, Rachida; Aouf, Nour-Eddine
Journal of Molecular Structure (2021131635 doi
 
Mono- and bimetallic complexes of pyrazolone based ligand: synthesis, characterization, antitumor and molecular docking studies
Alhasani, Mona A.; Farghaly, Thoraya A.; El-Ghamry, Hoda A.
Journal of Molecular Structure (2021131607 doi
 
Preparation, spectroscopic characterization and antitumor-antimicrobial studies of some Schiff base transition and inner transition mixed ligand complexes
Khalil, Eman A. M.; Mohamed, Gehad G.
Journal of Molecular Structure (2021131612 doi
 
Design, synthesis and biological evaluation of novel thiohydantoin derivatives as antiproliferative agents: A combined experimental and theoretical assessments
Elbadawi, Mostafa M.; Khodair, Ahmed I.; Awad, Mohamed K.; Kassab, Shaymaa E.; Elsaady, Mohammed T.; Abdellatif, Khaled R. A.
Journal of Molecular Structure (2021131574 doi
 
Discovery of Triaromatic Flexible Agents Bearing 1,2,3-Triazole with Selective and PotentAnti-breast Cancer Activity and CDK9 Inhibition Supported by Molecular Dynamics
Ihmaid, Saleh K.; Aljuhani, Ateyatallah; Alsehli, Mosa; Rezki, Nadjet; Alawi, M.; Adhafiri, Ahmed G.; Salama, Samir A.; Ahmed, Hany E. A.; Aouad, Mohamed R.
Journal of Molecular Structure (2021131568 doi
 
Synthesis, antibacterial, antioxidant, and molecular docking studies of 6-methylpyrimidin-4(3H)-one and oxo-1,2,4-triazolo[4,3-a]pyrimidine derivatives
El Ashry, El Sayed H.; Awad, Laila F.; Badawy, Mohamed E. I.; Rabea, Entsar I.; Ibrahim, Nihal A.; Al Moaty, Mohamed N. Abd
Journal of Molecular Structure (2021131551 doi
 
Synthesis of 1,4-dihydropyrano[2,3-c]pyrazole derivatives and exploring molecular and cytotoxic properties based on DFT and molecular docking studies
Fouda, Ahmed M.; El-Nassag, Mohammed A. A.; Elhenawy, Ahmed A.; Shati, Ali A.; Alfaifi, Mohammad Y.; Elbehairi, Serag Eldin I.; Alam, Mohammed M.; El-Agrody, Ahmed M.
Journal of Molecular Structure (2021131555 doi
 
Discovery of Tetrahydro-β-carboline- and Indole-based Derivatives as Promising Phosphodiesterase-4 Inhibitors: Synthesis, Biological Evaluation, and Molecular Modeling Studies
Darwish, Khaled M.; Abdelwaly, Ahmad; Atta, Asmaa M.; Helal, Mohamed A.
Journal of Molecular Structure (2021131491 doi
 
Potential bacterial biofilm, MRSA, and DHFR inhibitors based on new morpholine-linked chromene-thiazole hybrids: One-pot synthesis and in silico study
Sanad, Sherif M. H.; Mekky, Ahmed E. M.; El-Idreesy, Tamer T.
Journal of Molecular Structure (2021131476 doi
 
Recent Advancements and Developments in Search of Anti- tuberculosis Agents: A Quinquennial Update and Future Directions
Dhameliya, Tejas M.; Bhakhar, Kaushikkumar A.; Gajjar, Normi D.; Patel, Krupa A.; Devani, Aanal A.; Hirani, Rajvi V.
Journal of Molecular Structure (2021131473 doi
 
Isomeric nitro substituted symmetrical benzamides: Crystal Structures, Hirshfeld surface analysis, 3D energy frameworks, DNA binding and cell line studies
Ahmad, Atteeque; Arshad, Nasima; Perveen, Fouzia; Ujan, Rabail; Saeed, Aamer; Channar, Pervaiz A.; Farooqi, Shahid I.; Shabir, Ghulam; Hökelek, Tuncer; Bolte, Michael; Javed, Aneela; Javed, Salik
Journal of Molecular Structure (2021131396 doi
 
Molecular modeling and antioxidant evaluation of new di-2-thienyl ketones festooned with thiazole or pyridine moiety
Althagafi, Ismail
Journal of Molecular Structure (2021131287 doi
 
Design, synthesis, anticancer evaluation and molecular docking study of novel 2,4-dichlorophenoxymethyl-based derivatives linked to nitrogenous heterocyclic ring systems as potential CDK-2 inhibitors
El-Sayed, Amira A.; Nossier, Eman S.; Almehizia, Abdulrahman A.; Amr, Abd El-Galil E.
Journal of Molecular Structure (2021131285 doi
 
Representative Feature Selection of Molecular Descriptors in QSAR Modeling
Li, Jingshan; Luo, Dehan; Wen, Tengteng; Liu, Qi; Mo, Zhuofeng
Journal of Molecular Structure (2021131249 doi
 
Improved antifungal activity and reduced aquatic toxicity of fludioxonil by complexation with β-cyclodextrin
Geng, Qianqian; Sun, Pingyang; Tang, Gang; Li, Pingliang; Zhai, Yuxiu
Journal of Molecular Structure (2021131167 doi
 
Pharmacophore screening, molecular docking, ADMET prediction and MD simulations for identification of ALK and MEK potential dual inhibitors
Zhang, Haoran; Zhang, Lichuan; Gao, Chenglong; Yu, Rilei; Kang, Congmin
Journal of Molecular Structure (2021131066 doi
 
Alkyl 2-(2-(arylidene)alkylhydrazinyl)thiazole-4-carboxylates: Synthesis, Acetyl cholinesterase inhibition and docking studies
Haroon, Muhammad; Khalid, Muhammad; Shahzadi, Kiran; Akhtar, Tashfeen; Saba, Sumbal; Rafique, Jamal; Ali, Shebaz; Irfan, Muhammad; Alam, Mohammad Mujahid; Imran, Muhammad
Journal of Molecular Structure (2021131063 doi
 
Synthesis, in-vitro and in-silico studies of triazinoindole bearing bis-Schiff base as β-glucuronidase inhibitors
Ullah, Hayat; Ahmad, Shakeel; Khan, Fahad; Taha, Muhammad; Rahim, Fazal; Sarfraz, Maliha; Aziz, Aamir; Wadood, Abdul
Journal of Molecular Structure (2021131003 doi
 
Design synthesis and photophysical properties of a novel antitumor fluorescence agents
Cao, Jia; Lian, Guangchang; Qi, Xueyon; Jin, Guofan
Journal of Molecular Structure (2021130874 doi
 
One-pot strategy for thiazole tethered 7-ethoxy quinoline hybrids: synthesis and potential antimicrobial agents as dihydrofolate reductase (DHFR) inhibitors with molecular docking study
Ammar, Yousry A.; El-Hafez, Sondos M. A. Abd; Hessein, Sadia A.; Ali, Abeer M.; Askar, Ahmed A.; Ragab, Ahmed
Journal of Molecular Structure (2021130748 doi
 
Understanding the Guest Binding in the Cucurbit[7]uril Inclusion Complexes of CDK4/6 Inhibitors, Palbociclib, and Ribociclib from a Combined Experimental and Computational Study
Katiyar, Dharmendra; Ahamad, Shakir; Dash, Sibananda G.; Tripathi, Sarita; Arora, Ashish; Thakur, Tejender S.
Journal of Molecular Structure (2021130637 doi
 
Enzyme Inhibition and Antioxidant Potential of New Synthesized Sulfonamides; Synthesis, Single Crystal and Molecular Docking
Danish, Muhammad; Raza, Muhammad Asam; Rani, Hurria; Akhtar, Arusa; Arshad, Muhammad Nadeem; Asiri, Abdullah M.
Journal of Molecular Structure (2021130608 doi
 
Design, synthesis of new anti-inflammatory agents with a pyrazole core: COX-1/COX-2 inhibition assays, anti-inflammatory, ulcerogenic, histopathological, molecular Modeling, and ADME studies
Abdellatif, Khaled R. A.; Abdelall, Eman K. A.; Elshemy, Heba A. H.; Lamie, Phoebe F.; Elnahaas, Elshaymaa; Amin, Dina M. E.
Journal of Molecular Structure (2021130554 doi
 
Synthesis and Investigation of Heterocyclic Systems as Pharmacological Agents with Conformational Study and Surface Activity
El-Sayed, Refat; Althagafi, Ismail; Morada, Moataz; El-Bahy, Salah M.; El-Metwaly, Nashwa
Journal of Molecular Structure (2021130597 doi
 
Multi-Sensing Response, Molecular Docking, and Anticancer Activity of Donor–Acceptor Chalcone Containing Phenanthrene and Thiophene Moieties
El-Nahass, Marwa N.; Fayed, Tarek A.; Elazim, Saleh Abd; El-Gamil, Mohammed M.; Draz, Doaa F.; Hassan, Fathy
Journal of Molecular Structure (2021130581 doi
 
Design, Synthesis and Anti-inflammatory/Analgesic Evaluation of Novel Di-Substituted Urea Derivatives Bearing Diaryl-1,2,4-Triazole with Dual COX-2/sEH Inhibitory Activities
Abdelazeem, Ahmed H.; El-Din, Asmaa G. Safi; Arab, Hany H.; El-Saadi, Mohammed T.; El-Moghazy, Samir M.; Amin, Noha H.
Journal of Molecular Structure (2021130565 doi
 
In silico identification of RBD subdomain of spike protein from Pro322-Thr581 for applications in vaccine development against SARS-CoV2
Pagadala, Nataraj Sekhar; Landi, Abdolamir; Maturu, Paramahamsa; Tuszynski, Jack
Journal of Molecular Structure (2021130534 doi
 
A Theoretical Study on Structures of an Epigallocatechin-3-O-gallate/Caffeine Complex in Aqueous Solution
Ujihara, Tomomi; Hayashi, Nobuyuki
Journal of Molecular Structure (2021130434 doi
 
Design, synthesis, antiproliferative evaluation, and molecular docking study of new quinoxaline derivatives as apoptotic inducers and EGFR inhibitors
Fayed, Eman A.; Ammar, Yousry A.; Saleh, Marwa A.; Bayoumi, Ashraf H.; Belal, Amany; Mehany, Ahmed B. M.; Ragab, Ahmed
Journal of Molecular Structure (2021130317 doi
 
A New Insight into Non-covalent Interactions in 1,4-Disubstituted 1H-1,2,3-Triazole: Synthesis, X-ray structure, DFT calculations, in vitro Lipoxygenase Inhibition (LOX) and in silico Studies
Ahmed, Muhammad Naeem; Shabbir, Sadia; Batool, Bakhtawar; Mahmood, Tariq; Rashid, Umer; Yasin, Khawaja Ansar; Tahir, Muhammad Nawaz; Cassará, M. L. Arias; Gil, Diego M.
Journal of Molecular Structure (2021130283 doi
 
Host-Quest Inclusion Complex of Quinoxaline-1,4-Dioxide Derivative With 2-Hydroxypropyl-β-Cyclodextrin: Preparation, Characterization, and Antibacterial Activity
Chouker, Mohamad A.; Abdallah, Hiba; Zeiz, Ali; El-Dakdouki, Mohammad H.
Journal of Molecular Structure (2021130273 doi
 
Novel nanoparticle-size metal complexes derived from acyclovir. Spectroscopic characterization, thermal analysis, antitumor screening, and DNA cleavage, as well as 3D modeling, docking, and electrical conductivity studies
El-ghamry, Mosad A.; Nassir, Khadija M.; Elzawawi, Fatma M.; Aziz, Ayman A. Abdel; Abu-El-Wafa, Samy M.
Journal of Molecular Structure (2021130235 doi
 
Isatin-schiff's base and chalcone hybrids as chemically apoptotic inducers and EGFR inhibitors; design, synthesis, anti-proliferative activities and in silico evaluation
Fayed, Eman A.; Eldin, Rogy R. Ezz; Ragab, Ahmed; Bayoumi, Ashraf H.; Ammar, Yousry A.
Journal of Molecular Structure (2021130159 doi
 
Multicomponent Synthesis, DFT Calculations and Molecular Docking Studies of Novel Thiazolyl-Pyridazinones as Potential Antimicrobial Agents Against Antibiotic-Resistant Bacteria
Abu-Melha, Saraa; Muhammad, Zeinab A.; Abouzid, Amr S.; Edrees, Mastoura M.; Dena, Ahmed S. Abo; Nabil, Sara; Gomha, Sobhi M.
Journal of Molecular Structure (2021130180 doi
 
Syntheses, crystal structures, antioxidant, in silico DNA and SARS-CoV-2 interaction studies of triorganotin(IV) carboxylates
Ali, Tariq; Muhammad, Niaz; Ali, Zafar; Samad, Abdus; Ibrahim, Mohammad; Ikram, Muhammad; Rehman, Sadia; Shujah, Shaukat; Khan, Gul Shahzada; Wadood, Abdul; Ali, Saqib; Schulzke, Carola
Journal of Molecular Structure (2021130190 doi
 
Design and Synthesis of Thiobarbituric Acid Analogues as Potent Urease Inhibitors
Khan, Matee Ullah; Aslam, Misbah; Shahzad, Sohail Anjum; Khan, Zulfiqar Ali; Khan, Nazeer Ahmad; Ali, Muhammad; Naz, Sadia; Rahman, Jameel; Farooq, Umar
Journal of Molecular Structure (2021129959 doi
 
Characterizing the potentially neuronal acetylcholinesterase reactivity toward chiral pyraclofos: Enantioselective insights from spectroscopy, in silico docking, molecular dynamics simulation and per-residue energy decomposition studies
Peng, Wei; Wang, Tao; Liang, Xiang-Rong; Yang, Yu-Sen; Wang, Qi-Zhao; Cheng, Hong-Fei; Peng, Yu-Kui; Ding, Fei
Journal of Molecular Graphics and Modelling (2021108069 doi
 
Deciphering the Molecular Basis of the Kappa Opioid Receptor Selectivity: A Molecular Dynamics Study
Hamdy, Amr; Abdelwaly, Ahmad; Darwish, Khaled; Eissa, Amal A. H. M.; Chittiboyina, Amar; Helal, Mohamed
Journal of Molecular Graphics and Modelling (2021107940 doi
 
Structural insights from an in silico molecular docking simulation of complement component 3a receptor 1 with an antagonist
Misawa, Kensuke; Sugai, Yoshiya; Fujimori, Taketoshi; Hirokawa, Takatsugu
Journal of Molecular Graphics and Modelling (2021107914 doi
 
In silico approach for Post-SELEX DNA aptamers: A Mini-Review
Ahmad, Nor Azlina; Zulkifli, Razauden Mohamed; Hussin, Huszalina; Nadri, Muhammad Helmi
Journal of Molecular Graphics and Modelling (2021107872 doi
 
Scrutinizing the Feasibility of Nonionic Surfactants to Form Isotropic Bicelles of Curcumin: a Potential Antiviral Candidate Against COVID-19
Mahmoud, Dina B.; Bakr, Mohamed Mofreh; Al-karmalawy, Ahmed A.; Moatasim, Yassmin; El Taweel, Ahmed; Mostafa, Ahmed
AAPS PharmSciTech 23 (1) (202144 doi
 
Mechanistic Insights into a CDK9 Inhibitor Via Orthogonal Proteomics Methods
Hendricks, J. Adam; Beaton, Nigel; Chernobrovkin, Alexey; Miele, Eric; Hamza, Ghaith M.; Ricchiuto, Piero; Tomlinson, Ronald C.; Friman, Tomas; Borenstain, Cassandra; Barlaam, Bernard; Hande, Sudhir; Lamb, Michelle L.; De Savi, Chris; Davies, Rick; Main, Martin; Hellner, Joakim; Beeler, Kristina; Feng, Yuehan; Bruderer, Roland; Reiter, Lukas; Molina, Daniel Martinez; Castaldi, M. Paola
ACS Chemical Biology (2021doi
 
Selective Neutral pH Inhibitor of Cathepsin B Designed Based on Cleavage Preferences at Cytosolic and Lysosomal pH Conditions
Yoon, Michael C.; Solania, Angelo; Jiang, Zhenze; Christy, Mitchell P.; Podvin, Sonia; Mosier, Charles; Lietz, Christopher B.; Ito, Gen; Gerwick, William H.; Wolan, Dennis W.; Hook, Gregory; O’Donoghue, Anthony J.; Hook, Vivian
ACS Chemical Biology (2021doi
 
Identifying the Cellular Target of Cordyheptapeptide A and Synthetic Derivatives
Klein, Victoria G.; Bray, Walter M.; Wang, Hao-Yuan; Edmondson, Quinn; Schwochert, Joshua; Ono, Satoshi; Naylor, Matthew R.; Turmon, Alexandra C.; Faris, Justin H.; Okada, Okimasa; Taunton, Jack; Lokey, R. Scott
ACS Chemical Biology (2021doi
 
Real-Time Monitoring of Human Guanine Deaminase Activity by an Emissive Guanine Analog
Bucardo, Marcela S.; Wu, You; Ludford, Paul T.; Li, Yao; Fin, Andrea; Tor, Yitzhak
ACS Chemical Biology (2021doi
 
Targeting a Cryptic Pocket in a Protein–Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface
Nguyen, Dzung; Xie, Xiulan; Jakobi, Stephan; Terwesten, Felix; Metz, Alexander; Nguyen, T. X. Phong; Palchykov, Vitalii A.; Heine, Andreas; Reuter, Klaus; Klebe, Gerhard
ACS Chemical Biology (2021doi
 
Accelerated Molecular Dynamics to Explore the Binding of Transition Metals to Amyloid-β
Kennedy-Britten, Oliver D.; Alshammari, Nadiyah; Platts, James A.
ACS Chemical Neuroscience (2021doi
 
Structural Modification, In Vitro, In Vivo, Ex Vivo, and In Silico Exploration of Pyrimidine and Pyrrolidine Cores for Targeting Enzymes Associated with Neuroinflammation and Cholinergic Deficit in Alzheimer’s Disease
Javed, Muhammad Aamir; Ashraf, Nighat; Saeed Jan, Muhammad; Mahnashi, Mater H.; Alqahtani, Yahya S.; Alyami, Bandar A.; Alqarni, Ali O.; Asiri, Yahya I.; Ikram, Muhammad; Sadiq, Abdul; Rashid, Umer
ACS Chemical Neuroscience (2021doi
 
Tetrahydropalmatine Regulates BDNF through TrkB/CAM Interaction to Alleviate the Neurotoxicity Induced by Methamphetamine
Liu, Lian; Liu, Ming; Zhao, Wei; Zhao, Yuan-Ling; Wang, Yun
ACS Chemical Neuroscience (2021doi
 
Domain-Independent Inhibition of CBP/p300 Attenuates α-Synuclein Aggregation
Hlushchuk, Irena; Ruskoaho, Heikki; Domanskyi, Andrii; Airavaara, Mikko; Välimäki, Mika J.
ACS Chemical Neuroscience (2021doi
 
“Photo-Rimonabant”: Synthesis and Biological Evaluation of Novel Photoswitchable Molecules Derived from Rimonabant Lead to a Highly Selective and Nanomolar “Cis-On” CB1R Antagonist
Rodríguez-Soacha, Diego A.; Fender, Julia; Ramírez, Yesid A.; Collado, Juan Antonio; Muñoz, Eduardo; Maitra, Rangan; Sotriffer, Christoph; Lorenz, Kristina; Decker, Michael
ACS Chemical Neuroscience (2021doi
 
Novel Potent Dopamine–Norepinephrine and Triple Reuptake Uptake Inhibitors Based on Asymmetric Pyran Template and Their Molecular Interactions with Monoamine Transporters
Santra, Soumava; Kortagere, Sandhya; Vedachalam, Seenuvasan; Gogoi, Sanjib; Antonio, Tamara; Reith, Maarten E. A.; Dutta, Aloke K.
ACS Chemical Neuroscience (2021doi
 
Predicting Multi-Interfacial Binding Mechanisms of NLRP3 and ASC Pyrin Domains in Inflammasome Activation
Riaz, Muhammad; Rehman, Ashfaq Ur; Shah, Shahid Ali; Rafiq, Humaira; Lu, Shaoyong; Qiu, Yingying; Wadood, Abdul
ACS Chemical Neuroscience (2021doi
 
Probing the Surface of a Parasite Drug Target Thioredoxin Glutathione Reductase Using Small Molecule Fragments
Fata, Francesca; Silvestri, Ilaria; Ardini, Matteo; Ippoliti, Rodolfo; Di Leandro, Luana; Demitri, Nicola; Polentarutti, Maurizio; Di Matteo, Adele; Lyu, Haining; Thatcher, Gregory R. J.; Petukhov, Pavel A.; Williams, David L.; Angelucci, Francesco
ACS Infectious Diseases (2021doi
 
A Long Residence Time Enoyl-Reductase Inhibitor Explores an Extended Binding Region with Isoenzyme-Dependent Tautomer Adaptation and Differential Substrate-Binding Loop Closure
Eltschkner, Sandra; Kehrein, Josef; Le, Thien Anh; Davoodi, Shabnam; Merget, Benjamin; Basak, Sneha; Weinrich, Jonas D.; Schiebel, Johannes; Tonge, Peter J.; Engels, Bernd; Sotriffer, Christoph; Kisker, Caroline
ACS Infectious Diseases (2021doi
 
Selective Permeabilization of Gram-Negative Bacterial Membranes Using Multivalent Peptide Constructs for Antibiotic Sensitization
Chan, Leslie W.; Hern, Kelsey E.; Ngambenjawong, Chayanon; Lee, Katie; Kwon, Ester J.; Hung, Deborah T.; Bhatia, Sangeeta N.
ACS Infectious Diseases (2021doi
 
Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction
Ramanjulu, Joshi M.; Williams, Shawn P.; Lakdawala, Ami S.; DeMartino, Michael P.; Lan, Yunfeng; Marquis, Robert W.
ACS Medicinal Chemistry Letters (2021doi
 
A Putative Single-Photon Emission CT Imaging Tracer for Erythropoietin-Producing Hepatocellular A2 Receptor
Furukawa, Takenori; Kimura, Hiroyuki; Torimoto, Hanae; Yagi, Yusuke; Kawashima, Hidekazu; Arimitsu, Kenji; Yasui, Hiroyuki
ACS Medicinal Chemistry Letters (2021doi
 
Discovery of Irbesartan Derivatives as BLT2 Agonists by Virtual Screening
Hernandez-Olmos, Victor; Heering, Jan; Bischoff-Kont, Iris; Kaps, Alexander; Rajkumar, Rinusha; Liu, Ting; Fürst, Robert; Steinhilber, Dieter; Proschak, Ewgenij
ACS Medicinal Chemistry Letters (2021doi
 
Cell Permeability of Isomeric Macrocycles: Predictions and NMR Studies
Begnini, Fabio; Poongavanam, Vasanthanathan; Atilaw, Yoseph; Erdelyi, Mate; Schiesser, Stefan; Kihlberg, Jan
ACS Medicinal Chemistry Letters (2021doi
 
Semisynthesis and Biological Evaluation of Platencin Thioether Derivatives: Dual FabF and FabH Inhibitors against MRSA
Li, Yuling; Weng, Xiang; Deng, Youchao; Pan, Jian; Zhu, Saibin; Wen, Zhongqing; Yuan, Yanqiu; Li, Shaowen; Shen, Ben; Duan, Yanwen; Huang, Yong
ACS Medicinal Chemistry Letters (2021doi
 
Discovery of Hydroxyamidine Derivatives as Highly Potent, Selective Indoleamine-2,3-dioxygenase 1 Inhibitors
Jin, Fangfang; Hu, Qiyue; Fei, Hongbo; Lv, Hejun; Wang, Shenglan; Gui, Bin; Zhang, Junzhen; Tu, Wangyang; Zhang, Yun; Zhang, Lei; Wan, Hong; Zhang, Limin; Hu, Bin; Yang, Fanglong; Bai, Chang; He, Feng; Zhang, Lianshan; Tao, Weikang
ACS Medicinal Chemistry Letters (2021doi
 
Random Forest Model Prediction of Compound Oral Exposure in the Mouse
Mughal, Haseeb; Wang, Han; Zimmerman, Matthew; Paradis, Marc d; Freundlich, Joel S.
ACS Pharmacology & Translational Science (2021doi
 
“Turn-On” Quinoline-Based Fluorescent Probe for Selective Imaging of Tau Aggregates in Alzheimer’s Disease: Rational Design, Synthesis, and Molecular Docking
Elbatrawy, Ahmed A.; Hyeon, Seung Jae; Yue, Nan; Osman, Essam Eldin A.; Choi, Seung Hyeo; Lim, Sungsu; Kim, Yun Kyung; Ryu, Hoon; Cui, Mengchao; Nam, Ghilsoo
ACS Sensors (2021doi
 
Design of Spherical Crystallization of Active Pharmaceutical Ingredients via a Highly Efficient Strategy: From Screening to Preparation
Ma, Yiming; Sun, Mengmeng; Liu, Yanbo; Chen, Mingyang; Wu, Songgu; Wang, Mengwei; Wang, Lingyu; Gao, Zhenguo; Han, Dandan; Liu, Lande; Wang, Jingkang; Gong, Junbo
ACS Sustainable Chemistry & Engineering (2021doi
 
Molecular docking simulations of hemoglobin with acrylamide and its interference compounds in coffee sample: A preliminary study of biosensor application
Ainun, A.; Nasution, M. A. F.; Umar, A.; Ivandini, T. A.
AIP Conference Proceedings 2370 (1) (2021020033 doi
 
Microwave-assisted synthesis of a fluorinated pyrazoline, in silico study and in vitro cytotoxic evaluation against HeLa cell line
Jasril; Nurulita, Yuana; Desviana, Laila; Ikhtiarudin, Ihsan; Frimayanti, Neni
AIP Conference Proceedings 2331 (1) (2021040014 doi
 
Small molecule targeting amyloid fibrils inhibits Streptococcus mutans biofilm formation
Chen, Yuanyuan; Cui, Guxin; Cui, Yuqi; Chen, Dongru; Lin, Huancai
AMB Express 11 (1) (2021171 doi
 
Discovery of Macrolide Antibiotics Effective against Multi-Drug Resistant Gram-Negative Pathogens
Myers, Andrew G.; Clark, Roger B.
Accounts of Chemical Research (2021doi
 
Structural analysis of the sulfatase AmAS from Akkermansia muciniphila
Li, Chang-Cheng; Tang, Xin-Yue; Zhu, Yi-Bo; Song, Ying-Jie; Zhao, Ning-Lin; Huang, Qin; Mou, Xing-Yu; Luo, Gui-Hua; Liu, Tong-Gen; Tong, Ai-Ping; Tang, Hong; Bao, Rui
Acta Crystallographica Section D 77 (12) (20211614-1623 doi
 
Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking
Metz, Alexander; Wollenhaupt, Jan; Glockner, Steffen; Messini, Niki; Huber, Simon; Barthel, Tatjana; Mehrabed, Ahmed; Gerber, Hans-Dieter; Heine, Andreas; Klebe, Gerhard; Weiss, Manfred S.
Acta Crystallographica Section D 77 (9) (2021doi
 
XANTHINE OXIDASE INHIBITORY PROPERTIES OF  1,2,3,4-TETRAHYDROISOQUINOLINE DERIVATIVES
Gajić, Mihajlo; Ilić, Budimir S.; Bondžić, Bojan P.; Džambaski, Zdravko; Filipović, Ana; Kocić, Gordana; Šmelcerović, Andrija
Acta Medica Medianae 60 (202148-55 doi
 
Computer-aided approaches reveal trihydroxychroman and  pyrazolone derivatives as potential inhibitors of SARS-CoV-2 virus main protease
Atatreh, Noor; Hasan, Shaima; Ali, Bassam R; Ghattas, Mohammad A
Acta Pharm. 71 (2021325-333 doi
 
Atractylenolide-I covalently binds to CYP11B2, selectively inhibits aldosterone synthesis, and improves hyperaldosteronism
Liu, Wenjuan; Li, Zhenqiang; Chu, Simeng; Ma, Xiaoyao; Wang, Xiaoying; Jiang, Min; Bai, Gang
Acta Pharmaceutica Sinica B (2021doi
 
Super-sensitive bifunctional nanoprobe: Self-assembly of peptide-driven nanoparticles demonstrating tumor fluorescence imaging and therapy
Xiao, Han; Zhang, Rui; Fan, Xiaobo; Jiang, Xinglu; Zou, Mingyuan; Yan, Xuejiao; Hao, Haiping; Wu, Guoqiu
Acta Pharmaceutica Sinica B (2021doi
 
Identification of HMGCR as the anticancer target of physapubenolide against melanoma cells by in silico target prediction
Wang, Hai-yan; Yu, Pian; Chen, Xi-sha; Wei, Hui; Cao, Shi-jie; Zhang, Meng; Zhang, Yi; Tao, Yong-guang; Cao, Dong-sheng; Qiu, Feng; Cheng, Yan
Acta Pharmacologica Sinica (2021doi
 
Protein Engineering of D-Succinylase from Cupriavidus sp. for D-Amino Acid Synthesis and the Structural Implications
Sumida, Yosuke; Yamasaki, Masayuki; Nishiya, Yoshiaki; Kumagai, Shinya; Yamada, Toshihide; Azuma, Masayuki
Advanced Synthesis & Catalysis n/a (n/a) (2021doi
 
Immunoinformatics based prediction of recombinant multi-epitope vaccine for the control and prevention of SARS-CoV-2
Asif Rasheed, Muhammad; Raza, Sohail; Zohaib, Ali; Ilyas Riaz, Muhammad; Amin, Amina; Awais, Muhammad; Ullah Khan, Sami; Ijaz Khan, M.; Chu, Yu-Ming
Alexandria Engineering Journal (2021doi
 
SRD5A3-CDG: 3D structure modeling, clinical spectrum, and computer-based dysmorphic facial recognition
Ben Ayed, Ikhlas; Ouarda, Wael; Frikha, Fakher; Kammoun, Fatma; Souissi, Amal; Ben Said, Mariem; Bouzid, Amal; Elloumi, Ines; Hamdani, Tarak M.; Gharbi, Nourhene; Baklouti, Nesrine; Guirat, Manel; Mejdoub, Fatma; Kharrat, Najla; Boujelbene, Imene; Abdelhedi, Fatma; Belguith, Neila; Keskes, Leila; Gibriel, Abdullah Ahmed; Kamoun, Hassen; Triki, Chahnez; Alimi, Adel M.; Masmoudi, Saber
American Journal of Medical Genetics Part A n/a (n/a) (2021doi
 
Modelling Approaches for Chiral Chromatography on Polysaccharide-based and Macrocyclic Antibiotic Chiral Selectors: a Review
De Gauquier, Pieter; Vanommeslaeghe, Kenno; Heyden, Yvan Vander; Mangelings, Debby
Analytica Chimica Acta (2021338861 doi
 
Real-time monitoring and effector screening of APE1 based on rGO assisted DNA nanoprobe
Li, Fei; Xie, Qian; Qin, Yan; Tong, Chunyi; Liu, Bin; Wang, Wei
Analytical Biochemistry (2021114394 doi
 
Extended characterization of unpaired cysteines in an IgG1 monoclonal antibody by LC-MS analysis
Li, Xiaojuan; Xiao, Li; Kochert, Brent; Donnelly, Daniel P.; Gao, Xinliu; Richardson, Douglas
Analytical Biochemistry 622 (2021114172 doi
 
A Dual-Color Fluorescent Probe Allows Simultaneous Imaging of Main and Papain-like Proteases of SARS-CoV-2-Infected Cells for Accurate Detection and Rapid Inhibitor Screening
Jokerst, Jesse; Cheng, Yong; Borum, Raina M.; Clark, Alex E.; Jin, Zhicheng; Moore, Colman; Fajtová, Pavla; O’Donoghue, Anthony J.; Carlin, Aaron F.
Angewandte Chemie International Edition n/a (n/a) (2021doi
 
Rationalizing the unprecedented stereochemistry of an enzymatic nitrile synthesis through a combined computational and experimental approach
Gröger, Harald; Yavuzer, Hilmi; Asano, Yasuhisa
Angewandte Chemie International Edition n/a (n/a) (2021doi
 
New C2- and N3-Modified Thieno[2,3-d]Pyrimidine Conjugates with Cytotoxicity in the Nanomolar Range
Anelia Ts, Mavrova; Stefan, Dimov; Denitsa, Yancheva; Miroslav, Rangelov; Diana Wesselinova & Emilia, Naydenova
Anti-Cancer Agents in Medicinal Chemistry 21 (20211-1 doi
 
Back to Nature: Combating Candida albicans Biofilm, Phospholipase and Hemolysin Using Plant Essential Oils
El-Baz, Ahmed M.; Mosbah, Rasha A.; Goda, Reham M.; Mansour, Basem; Sultana, Taranum; Dahms, Tanya E. S.; El-Ganiny, Amira M.
Antibiotics 10 (1) (2021doi
 
Sulfaguanidine Hybrid with Some New Pyridine-2-One Derivatives: Design, Synthesis, and Antimicrobial Activity against Multidrug-Resistant Bacteria as Dual DNA Gyrase and DHFR Inhibitors
Ragab, Ahmed; Fouad, Sawsan A.; Ali, Ola A. Abu; Ahmed, Entsar M.; Ali, Abeer M.; Askar, Ahmed A.; Ammar, Yousry A.
Antibiotics 10 (2) (2021doi
 
Exploring the Antivirulence Activity of Pulverulentone A, a Phloroglucinol-Derivative from Callistemon citrinus Leaf Extract, against Multi-Drug Resistant Pseudomonas aeruginosa
Ismail, Maha M.; Hassan, Mariam; Moawad, Sawsan S.; Okba, Mona M.; Ashour, Rehab M.; Fayek, Nesrin M.; Saber, Fatema R.
Antibiotics 10 (8) (2021doi
 
Gastro-Protective Effects of Albizia anthelmintica Leaf Extract on Indomethacin-Induced Gastric Ulcer in Wistar Rats: In Silico and In Vivo Studies
Nabil, Mohamed; El Raey, Mohamed A.; Abdo, Walied; Abdelfattah, Mohamed A. O.; El-Shazly, Assem M.; Sobeh, Mansour; Mahmoud, Mona F.
Antioxidants 10 (2) (2021doi
 
Antioxidant and Anti-Inflammatory Activity of Cynanchum acutum L. Isolated Flavonoids Using Experimentally Induced Type 2 Diabetes Mellitus: Biological and In Silico Investigation for NF-κB Pathway/miR-146a Expression Modulation
Abdelhameed, Reda F. A.; Ibrahim, Amany K.; Elfaky, Mahmoud A.; Habib, Eman S.; Mahamed, Mayada I.; Mehanna, Eman T.; Darwish, Khaled M.; Khodeer, Dina M.; Ahmed, Safwat A.; Elhady, Sameh S.
Antioxidants 10 (11) (2021doi
 
Icaritin Provides Neuroprotection in Parkinson’s Disease by Attenuating Neuroinflammation, Oxidative Stress, and Energy Deficiency
Wu, Hao; Liu, Xi; Gao, Ze-Yu; Lin, Ming; Zhao, Xin; Sun, Yi; Pu, Xiao-Ping
Antioxidants 10 (4) (2021doi
 
ERO1-PDI redox signaling in health and disease
Jha, Vishwanath; Kumari, Tripti; Manickam, Vijayprakash; Assar, Zahra; Olson, Kirk L.; Min, Jeong-Ki; Cho, Jaehyung
Antioxidants & Redox Signaling (2021doi
 
Micromonospora species from rarely-exploited Egyptian habitats: chemical profile, antimicrobial, and antitumor activities through antioxidant property
Nafie, Mohamed S.; Awad, Noha M.; Tag, Hend M.; Abd El-Salam, Ibrahim M.; Diab, Mohamed K.; El-Shatoury, Sahar A.
Applied Microbiology and Biotechnology (2021doi
 
Coordination compounds of pyrazolone-based ligand: Design, characterization, biological evaluation, antitumor efficiency, and DNA binding evaluation supported by in silico studies
Ibrahim, Seham A.; Ragab, Ahmed; El-Ghamry, Hoda A.
Applied Organometallic Chemistry n/a (n/a) (2021e6508 doi
 
Copper(II) species with 1-(o-tolyl)biguanide: Structural characterization, ROS scavenging, antibacterial activity, biocompatibility and in silico studies
Maxim, Catalin; Badea, Mihaela; Rostas, Arpad Mihai; Chifiriuc, Mariana Carmen; Pircalabioru, Gratiela Gradisteanu; Avram, Speranța; Olar, Rodica
Applied Organometallic Chemistry n/a (n/a) (2021e6471 doi
 
Characterization, theoretical investigation, and biological applications of Mn(II), Co(II), Ni(II), Cu(II), and Zn(II) complexes of a triazene ligand containing a benzothiazole ring
Alamri, Mona A.; Al-Jahdali, Mutlaq; Al-Radadi, Najlaa S.; Hussien, Mostafa A.
Applied Organometallic Chemistry n/a (n/a) (2021e6466 doi
 
New solvatochromic complexes of 1,2-bis[(5,6-diphenyl-1,2,4-triazin3-yl)hydrazinylidene-methyl]benzene: Synthesis, spectroscopic, biological, docking, and theoretical studies
Samy, Fatma; Taha, Ali; Omar, Fouz M.
Applied Organometallic Chemistry n/a (n/a) (2021e6375 doi
 
Spectroscopic, density functional theory, nonlinear optical properties and in vitro biological studies of Co(II), Ni(II), and Cu(II) complexes of hydrazide Schiff base derivatives
Ramadan, Ramadan M.; El-Medani, Samir M.; Makhlouf, Abdelmoneim; Moustafa, Hussein; Afifi, Manal A.; Haukka, Matti; Abdel Aziz, Ayman
Applied Organometallic Chemistry n/a (n/a) (2021e6246 doi
 
Coordinating behavior of hydrazone ligand bearing chromone moiety towards Cu(II) ions: Synthesis, spectral, density functional theory (DFT) calculations, antitumor, and docking studies
Abdelrhman, Ebtesam M.; El-Shetary, B. A.; Shebl, Magdy; Adly, Omima M. I.
Applied Organometallic Chemistry n/a (n/a) (2021e6183 doi
 
Insight on Ni(II) and Cu(II) complexes of biguanide derivatives developed as effective antimicrobial and antitumour agents
Badea, Mihaela; Grecu, Maria Nicoleta; Chifiriuc, Mariana Carmen; Bleotu, Coralia; Popa, Marcela; Iorgulescu, Emilia Elena; Avram, Speranța; Uivarosi, Valentina; Munteanu, Alexandra-Cristina; Ghica, Daniela; Olar, Rodica
Applied Organometallic Chemistry n/a (n/a) (2021e6155 doi
 
Collective residue interactions in trimer complexes of SARS-CoV-2 spike proteins analyzed by fragment molecular orbital method
Okuwaki, Koji; Akisawa, Kazuki; Hatada, Ryo; Mochizuki, Yuji; Fukuzawa, Kaori; Komeiji, Yuto; Tanaka, Shigenori
Applied Physics Express (2021doi
 
Statistical interaction analyses between SARS-CoV-2 main protease and inhibitor N3 by combining molecular dynamics simulation and fragment molecular orbital calculation
Hatada, Ryo; Okuwaki, Koji; Akisawa, Kazuki; Mochizuki, Yuji; Handa, Yuma; Fukuzawa, Kaori; Komeiji, Yuto; Okiyama, Yoshio; Tanaka, Shigenori
Applied Physics Express (2021doi
 
Extraction, purification and radioiodination of Khellin as cancer theranostic agent
Selim, Adli A.; Essa, Basma M.; Abdelmonem, Islam M.; Amin, Mohamed A.; Sarhan, Mona O.
Applied Radiation and Isotopes 178 (2021109970 doi
 
Dicyanoanilines as potential and dual inhibitors of α-amylase and α-glucosidase enzymes: Synthesis, characterization, in vitro, in silico, and kinetics studies
Saleem, Faiza; Kanwal; Mohammed Khan, Khalid; Chigurupati, Sridevi; Andriani, Yosie; Solangi, Mehwish; Hameed, Shehryar; Abdel Monem Abdel Hafez, Atef; Begum, Farida; Arif Lodhi, Muhammad; Taha, Muhammad; Rahim, Fazal; Sifzizul bin Tengku Muhammad, Tengku; Perveen, Shahnaz
Arabian Journal of Chemistry (2021103651 doi
 
Development of superior antibodies against the S-protein of SARS-Cov-2 using macrocyclic epitopes
Traboulsi, Hassan; Khedr, Mohammed A.; Elgorashe, Rafea; Al-Faiyz, Yasair; Negm, Amr
Arabian Journal of Chemistry (2021103631 doi
 
Synthesis, in-silico, and in-vitro study of novel chloro methylquinazolinones as PI3K-δ inhibitors, cytotoxic agents
Elfeky, Sherin M.; Almehmadi, Samar J.; Tawfik, Samar S.
Arabian Journal of Chemistry (2021103614 doi
 
Synthesis and In-silico Studies of New Bis-thiazole Derivatives and Their Preliminary Antimicrobial Activity
Kassab, Refaie M.; Gomha, Sobhi M.; Al-Hussain, Sami A.; Abo Dena, Ahmed S.; Abdel-Aziz, Marwa M.; Zaki, Magdi E. A.; Muhammad, Zeinab A.
Arabian Journal of Chemistry (2021103396 doi
 
Apple leaves and their major secondary metabolite phlorizin exhibit distinct neuroprotective activities: Evidence from in vivo and in silico studies
El-Hawary, Seham S.; Hammam, Walaa E.; El-Mahdy El-Tantawi, Mona; A. Z. Yassin, Nemat; Kirollos, Farid N.; Abdelhameed, Mohamed F.; Abdelfattah, Mohamed A. O.; Wink, Michael; Sobeh, Mansour
Arabian Journal of Chemistry (2021103188 doi
 
Phytochemical profiling and anti-aging activities of Euphorbia retusa extract: in silico and in vitro studies
Elgamal, Abdelbaset M.; El Raey, Mohamed A.; Gaara, Ahmed; Abdelfattah, Mohamed A. O.; Sobeh, Mansour
Arabian Journal of Chemistry (2021103159 doi
 
Cytoprotective organoselenium compounds for oligodendrocytes
Shaaban, Saad; Zarrouk, Amira; Vervandier-Fasseur, Dominique; S.Al-Faiyz, Yasair; El-Sawy, Hany; Althagafi, Ismail; Andreoletti, Pierre; Cherkaoui-Malki, Mustapha
Arabian Journal of Chemistry (2021103051 doi
 
Ensemble machine learning to evaluate the in vivo acute oral toxicity and in vitro human acetylcholinesterase inhibitory activity of organophosphates
Wang, Liangliang; Ding, Junjie; Shi, Peichang; Fu, Li; Pan, Li; Tian, Jiahao; Cao, Dongsheng; Jiang, Hui; Ding, Xiaoqin
Archives of Toxicology (2021doi
 
Identification of bile salt export pump inhibitors using machine learning: Predictive safety from an industry perspective
Rodríguez-Pérez, Raquel; Gerebtzoff, Grégori
Artificial Intelligence in the Life Sciences (2021100027 doi
 
Computational prediction of frequent hitters in target-based and cell-based assays
Stork, Conrad; Mathai, Neann; Kirchmair, Johannes
Artificial Intelligence in the Life Sciences (2021100007 doi
 
Amphiphilic small molecular mates match hydrophobic drugs to form nanoassemblies based on drug-mate strategy
Han, Leiqiang; Liang, Shuang; Mu, Weiwei; Zhang, Zipeng; Wang, Limin; Ouyang, Shumin; Yao, Bufan; Liu, Yongjun; Zhang, Na
Asian Journal of Pharmaceutical Sciences (2021doi
 
Molecular Docking Compounds of Cinnamaldehyde Derivatives as Anticancer Agents
Warsito, Warsito; Murlistyarini, Shinta; Suratmo, Suratmo; Azzahra, Vina O.; Sucahyo, Andrian
Asian Pacific Journal of Cancer Prevention 22 (8) (20212409-2419 doi
 
Mammalian BCAS3 and C16orf70 associate with the phagophore assembly site in response to selective and non-selective autophagy
Kojima, Waka; Yamano, Koji; Kosako, Hidetaka; Imai, Kenichiro; Kikuchi, Reika; Tanaka, Keiji; Matsuda, Noriyuki
Autophagy (20211-26 doi
 
Design, computational studies, synthesis and in vitro antimicrobial evaluation of benzimidazole based thio-oxadiazole and thio-thiadiazole analogues
Noureldin, Nada A.; Richards, Jennifer; Kothayer, Hend; Baraka, Mohammed M.; Eladl, Sobhy M.; Wootton, Mandy; Simons, Claire
BMC Chemistry 15 (1) (202158 doi
 
Crude extract and isolated bioactive compounds from Notholirion thomsonianum (Royale) Stapf as multitargets antidiabetic agents: in-vitro and molecular docking approaches
Mahnashi, Mater H.; Alqahtani, Yahya S.; Alqarni, Ali O.; Alyami, Bandar A.; Jan, Muhammad Saeed; Ayaz, Muhammad; Ullah, Farhat; Rashid, Umer; Sadiq, Abdul
BMC Complementary Medicine and Therapies 21 (1) (2021270 doi
 
Neuroprotective potentials of selected natural edible oils using enzyme inhibitory, kinetic and simulation approaches
Mahnashi, Mater H.; Alyami, Bandar A.; Alqahtani, Yahya S.; Alqarni, Ali O.; Jan, Muhammad Saeed; Ayaz, Muhammad; Ullah, Farhat; Shahid, Muhammad; Rashid, Umer; Sadiq, Abdul
BMC Complementary Medicine and Therapies 21 (1) (2021248 doi
 
Myrtenal and β-caryophyllene oxide screened from Liquidambaris Fructus suppress NLRP3 inflammasome components in rheumatoid arthritis
Li, Wen-xuan; Qian, Ping; Guo, Yi-tong; Gu, Li; Jurat, Jessore; Bai, Yang; Zhang, Dong-fang
BMC Complementary Medicine and Therapies 21 (1) (2021242 doi
 
A computational multi-targeting approach for drug repositioning for psoriasis treatment
Ibezim, Akachukwu; Onah, Emmanuel; Dim, Ebubechukwu N.; Ntie-Kang, Fidele
BMC Complementary Medicine and Therapies 21 (1) (2021193 doi
 
In Silico Screening of Marine Compounds as an Emerging and Promising Approach against Estrogen Receptor Alpha-Positive Breast Cancer
Alamri, Abdulwahab; Rauf, Abdur; Khalil, Anees Ahmed; Alghamdi, Adel; Alafnan, Ahmed; Alshammari, Abdulrahman; Alshammari, Farhan; Malik, Jonaid Ahmed; Anwar, Sirajudheen
BioMed Research International 2021 (20219734279 doi
 
Identification of Peptides as Novel Inhibitors to Target IFN-γ, IL-3, and TNF-α in Systemic Lupus Erythematosus
Mustafa, Ghulam; Mahrosh, Hafiza Salaha; Salman, Mahwish; Sharif, Sumaira; Jabeen, Raheela; Majeed, Tanveer; Tahir, Hafsah
BioMed Research International 2021 (20211124055 doi
 
Molecular Docking and Simulation Studies of Antidiabetic Agents Devised from Hypoglycemic Polypeptide-P of Momordica charantia
Arif, Rawaba; Ahmad, Sajjad; Mustafa, Ghulam; Mahrosh, Hafiza Salaha; Ali, Muhammad; Tahir ul Qamar, Muhammad; Dar, Hafiza Rabia
BioMed Research International 2021 (20215561129 doi
 
In Silico Drug Screening Analysis against the Overexpression of PGAM1 Gene in Different Cancer Treatments
Fareed, Muhammad Mazhar; El-Esawi, Mohamed A.; El-Ballat, Enas M.; Batiha, Gaber El-Saber; Rauf, Abdur; El-Demerdash, Fatma M.; Alhumaydhi, Fahad A.; Alsagaby, Suliman A.
BioMed Research International 2021 (20215515692 doi
 
Designing of Potential Polyvalent Vaccine Model for Respiratory Syncytial Virus by System Level Immunoinformatics Approaches
Naqvi, Syeda Tahira Qousain; Yasmeen, Mamoona; Ismail, Mehreen; Muhammad, Syed Aun; Nawazish-i-Husain, Syed; Ali, Amjad; Munir, Fahad; Zhang, QiYu
BioMed Research International 2021 (20219940010 doi
 
Computer-Aided Prediction and Identification of Phytochemicals as Potential Drug Candidates against MERS-CoV
Mahrosh, Hafiza Salaha; Tanveer, Muhammad; Arif, Rawaba; Mustafa, Ghulam
BioMed Research International 2021 (20215578689 doi
 
In Silico Characterization of Growth Differentiation Factors as Inhibitors of TNF-Alpha and IL-6 in Immune-Mediated Inflammatory Disease Rheumatoid Arthritis
Mustafa, Ghulam; Mahrosh, Hafiza Salaha; Arif, Rawaba
BioMed Research International 2021 (20215538535 doi
 
Investigation of Hypoglycemic Peptides Derived from Conserved Regions of adMc1 to Reveal Their Antidiabetic Activities
Mahrosh, Hafiza Salaha; Mehmood, Rizwan; Bukhari, Shazia Anwer; Afzal, Gulnaz; Arif, Rawaba
BioMed Research International 2021 (20215550180 doi
 
Missense Variant of Endoplasmic Reticulum Region of WFS1 Gene Causes Autosomal Dominant Hearing Loss without Syndromic Phenotype
Li, Jinying; Xu, Hongen; Sun, Jianfeng; Tian, Yongan; Liu, Danhua; Qin, Yaping; Liu, Huanfei; Li, Ruijun; Neng, Lingling; Deng, Xiaohua; Xue, Binbin; Yu, Changyun; Tang, Wenxue
BioMed Research International 2021 (20216624744 doi
 
Immunoinformatics and Molecular Docking Studies Predicted Potential Multiepitope-Based Peptide Vaccine and Novel Compounds against Novel SARS-CoV-2 through Virtual Screening
Waqas, Muhammad; Haider, Ali; Rehman, Abdur; Qasim, Muhammad; Umar, Ahitsham; Sufyan, Muhammad; Akram, Hafiza Nisha; Mir, Asif; Razzaq, Roha; Rasool, Danish; Tahir, Rana Adnan; Sehgal, Sheikh Arslan
BioMed Research International 2021 (20211596834 doi
 
Consequences of NaCT/SLC13A5/mINDY deficiency: good versus evil, separated only by the blood–brain barrier
Kopel, Jonathan J.; Bhutia, Yangzom D.; Sivaprakasam, Sathish; Ganapathy, Vadivel
Biochemical Journal 478 (3) (2021463-486 doi
 
Identification of dihydrotanshinone I as an ERp57 inhibitor with anti-breast cancer properties via the UPR pathway
Shi, Wei; Han, Han; Zou, Jia; Zhang, Ying; Li, Haitao; Zhou, Hefeng; Cui, Guozhen
Biochemical Pharmacology (2021114637 doi
 
Merbromin is a mixed-type inhibitor of 3-chyomotrypsin like protease of SARS-CoV-2
Chen, Junjie; Zhang, Yaya; Zeng, Dequan; Zhang, Bingchang; Ye, Xiaohong; Zeng, Zhiping; Zhang, Xiao-kun; Wang, Zhanxiang; Zhou, Hu
Biochemical and Biophysical Research Communications (2021doi
 
Role of active site arginine residues in substrate recognition by PPM1A
Tani, Itsumi; Ito, Shogo; Shirahata, Yukiko; Matsuyama, Yutaka; Omichinski, James G.; Shimohigashi, Yasuyuki; Kamada, Rui; Sakaguchi, Kazuyasu
Biochemical and Biophysical Research Communications 581 (20211-5 doi
 
Oncogenic mutations Q61L and Q61H confer active form-like structural features to the inactive state (state 1) conformation of H-Ras protein
Matsumoto, Shigeyuki; Taniguchi-Tamura, Haruka; Araki, Mitsugu; Kawamura, Takashi; Miyamoto, Ryo; Tsuda, Chiemi; Shima, Fumi; Kumasaka, Takashi; Okuno, Yasushi; Kataoka, Tohru
Biochemical and Biophysical Research Communications 565 (202185-90 doi
 
Morpholino-based peptide oligomers: Synthesis and DNA binding properties
Contini, Alessandro; Erba, Emanuela; Bondavalli, Valeria; Barbiroli, Alberto; Gelmi, Maria Luisa; Romanelli, Alessandra
Biochemical and Biophysical Research Communications 549 (20218-13 doi
 
In-vitro acetylation of SARS-CoV and SARS-CoV-2 nucleocapsid proteins by human PCAF and GCN5
Hatakeyama, Dai; Masuda, Takeshi; Miki, Ryosuke; Ohtsuki, Sumio; Kuzuhara, Takashi
Biochemical and Biophysical Research Communications (2021doi
 
An expanded genetic code facilitates antibody chemical conjugation involving the lambda light chain
Kato, Akifumi; Ohtake, Kazumasa; Tanaka, Yoshitaka; Yokoyama, Shigeyuki; Sakamoto, Kensaku; Shiraishi, Yasuhisa
Biochemical and Biophysical Research Communications 546 (202135-39 doi
 
Targeted design of drug binding sites in the main protease of SARS-CoV-2 reveals potential signatures of adaptation
Padhi, Aditya K.; Tripathi, Timir
Biochemical and Biophysical Research Communications (2021doi
 
Probing the Diacylglycerol Binding Site of Presynaptic Munc13-1
You, Youngki; Katti, Sachin; Yu, Binhan; Igumenova, Tatyana I.; Das, Joydip
Biochemistry (2021doi
 
Monoclonal Antibody Targeting the HA191/199 Region of H1N1 Influenza Virus Mediates the Damage of Neural Cells
Guo, Chun-Yan; Feng, Qing; Yan, Li-Ting; Xie, Xin; Liang, Dao-Yan; Li, Yan; Feng, Yang-Meng; Sun, Li-Jun; Hu, Jun
Biochemistry (Moscow) 86 (11) (20211469-1476 doi
 
In silico identification and study of potential anti-mosquito juvenile hormone binding protein (MJHBP) compounds as candidates for dengue virus
Ononamadu, Chimaobi James; Abdalla, Mohnad; Ihegboro, Godwin Okwudiri; Li, Jin; Owolarafe, Tajudeen Alowonle; John, Timothy Datit; Tian, Qiang
Biochemistry and Biophysics Reports 28 (2021101178 doi
 
Cryptic splicing events result in unexpected protein products from calpain-10 (CAPN10) cDNA
Ono, Yasuko; Doi, Naoko; Shindo, Mayumi; Pánico, Pablo; Salazar, Ana María
Biochimica et Biophysica Acta (BBA) (2021119188 doi
 
Light chain subunit of a poorly soluble human IgG2λ crystallizes in physiological pH environment both in cellulo and in vitro
Hasegawa, Haruki; Wei, Kathy Y.; Thomas, Melissa; Li, Peng; Kinderman, Francis; Franey, Heather; Liu, Ling; Jacobsen, Frederick
Biochimica et Biophysica Acta (BBA) (2021119078 doi
 
Radiation-Responsive Amino Acid Nanosensor Gel (RANG) for Radiotherapy Monitoring and Trauma Care
Pushpavanam, Karthik; Dutta, Subhadeep; Zhang, Ni; Ratcliff, Tyree; Bista, Tomasz; Sokolowski, Thaddeus; Boshoven, Eric; Sapareto, Stephen; Breneman, Curt M.; Rege, Kaushal
Bioconjugate Chemistry (2021doi
 
Bioconjugate Supramolecular Pd2+ Metallacages Penetrate the Blood Brain Barrier In Vitro and In Vivo
Woods, Ben; Silva, Rúben D. M.; Schmidt, Claudia; Wragg, Darren; Cavaco, Marco; Neves, Vera; Ferreira, Vera F. C.; Gano, Lurdes; Morais, Tânia S.; Mendes, Filipa; Correia, João D. G.; Casini, Angela
Bioconjugate Chemistry (2021doi
 
Machine learning study of the molecular drivers of natural product prices
Blay, Vincent; Dong, Jie; Moya, Andrés
Biofuels, Bioproducts and Biorefining n/a (n/a) (2021doi
 
Comparing transmembrane protein structures with ATOLL
Jacquemard, Célien; Bret, Guillaume; Grutter, Thomas; Kellenberger, Esther
Bioinformatics (2021btab860 doi
 
Plasma protein binding prediction focusing on residue-level features and circularity of cyclic peptides by deep learning
Li, Jianan; Yanagisawa, Keisuke; Yoshikawa, Yasushi; Ohue, Masahito; Akiyama, Yutaka
Bioinformatics (2021doi
 
Explainable multimodal machine learning model for classifying pregnancy drug safety
Shtar, Guy; Rokach, Lior; Shapira, Bracha; Kohn, Elkana; Berkovitch, Matitiahu; Berlin, Maya
Bioinformatics (2021doi
 
Role of Persistent Organic Pollutants in Breast Cancer Progression and Identification of Estrogen Receptor Alpha Inhibitors Using In-Silico Mining and Drug-Drug Interaction Network Approaches
Zainab, Bibi; Ayaz, Zainab; Rashid, Umer; Al Farraj, Dunia A.; Alkufeidy, Roua M.; AlQahtany, Fatmah S.; Aljowaie, Reem M.; Abbasi, Arshad M.
Biology 10 (7) (2021doi
 
Molecular Docking and Dynamics Simulation Study of Hyrtios erectus Isolated Scalarane Sesterterpenes as Potential SARS-CoV-2 Dual Target Inhibitors
Elhady, Sameh S.; Abdelhameed, Reda F. A.; Malatani, Rania T.; Alahdal, Abdulrahman M.; Bogari, Hanin A.; Almalki, Ahmad J.; Mohammad, Khadijah A.; Ahmed, Safwat A.; Khedr, Amgad I. M.; Darwish, Khaled M.
Biology 10 (5) (2021doi
 
Molecular Insights into Site-Specific Interferon-α2a Bioconjugates Originated from PEG, LPG, and PEtOx
Hauptstein, Niklas; Pouyan, Paria; Kehrein, Josef; Dirauf, Michael; Driessen, Marc D.; Raschig, Martina; Licha, Kai; Gottschaldt, Michael; Schubert, Ulrich S.; Haag, Rainer; Meinel, Lorenz; Sotriffer, Christoph; Lühmann, Tessa
Biomacromolecules (2021doi
 
Sulfonated cryogel scaffolds for focal delivery in ex-vivo brain tissue cultures
Eigel, Dimitri; Schuster, Romy; Männel, Max J.; Thiele, Julian; Panasiuk, Martyna J.; Andreae, Laura C.; Varricchio, Carmine; Brancale, Andrea; Welzel, Petra B.; Huttner, Wieland B.; Werner, Carsten; Newland, Ben; Long, Katherine R.
Biomaterials (2021120712 doi
 
Antioxidant Activity and In-Silico Study of Anthraquinone Glycosides Extracted from Cassia Fistula Against the Main Protease (7BUY) In SARS-COV2
Dawood, Yessar A.; Al.Fadal, Sabaa Ali Mohammed; Almousawi, Ula M. Noor; Hejjaj, Murtakab Y. Al
Biomedical and Pharmacology Journal 14 (20211669+
 
Sedative-hypnotic effect and in silico study of dinaphthodiospyrols isolated from Diospyros lotus Linn
Al-Awthan, Yahya S.; Rauf, Abdur; Rashid, Umer; Bawazeer, Sami; Naz, Saima; Bahattab, Omar; Bawazeer, Saud; Muhammad, Naveed; Waggas, Dania Saad; Batiha, Gaber El-Saber; Shariati, Mohammad Ali; Derkho, Marina; Suleria, Hafiz Ansar Rasul
Biomedicine & Pharmacotherapy 140 (2021111745 doi
 
Network pharmacology identifies IL6 as an important hub and target of tibolone for drug repurposing in traumatic brain injury
McGovern, Andrew J.; Barreto, George E.
Biomedicine & Pharmacotherapy 140 (2021111769 doi
 
8-Formylophiopogonanone B antagonizes doxorubicin-induced cardiotoxicity by suppressing heme oxygenase-1-dependent myocardial inflammation and fibrosis
Qin, Dan; Yue, Rongchuan; Deng, Ping; Wang, Xiaobo; Zheng, Zaiyong; Lv, Mingming; Zhang, Yulong; Pu, Jun; Xu, Jiqian; Liang, Yidan; Pi, Huifeng; Yu, Zhengping; Hu, Houxiang
Biomedicine & Pharmacotherapy 140 (2021111779 doi
 
Syzygium samarangense leaf extract mitigates indomethacin-induced gastropathy via the NF-κB signaling pathway in rats
Mahmoud, Mona F.; Nabil, Mohamed; Abdo, Walied; Abdelfattah, Mohamed A. O.; El-Shazly, Assem M.; El Kharrassi, Youssef; Sobeh, Mansour
Biomedicine & Pharmacotherapy 139 (2021111675 doi
 
Eugenia uniflora and Syzygium samarangense extracts exhibit anti-trypanosomal activity: Evidence from in-silico molecular modelling, in vitro, and in vivo studies
Abdelfattah, Mohamed A. O.; Ibrahim, Mohammed Auwal; Abdullahi, Hadiza Lawal; Aminu, Raphael; Saad, Saad Bello; Krstin, Sonja; Wink, Michael; Sobeh, Mansour
Biomedicine & Pharmacotherapy 138 (2021111508 doi
 
Morin alleviates hepatic ischemia/reperfusion-induced mischief: In vivo and in silico contribution of Nrf2, TLR4, and NLRP3
Gendy, Abdallah; Elnagar, Mohamed R.; Soubh, Ayman; Al-Mokaddem, Asmaa; El-Haddad, Alaadin; El-Sayed, Mohamed Kotb
Biomedicine & Pharmacotherapy 138 (2021111539 doi
 
OMA1520 and OMA1774, novel 1,2,4-triazole bearing analogs of combretastatin A-4, inhibit hepatocellular carcinoma: Histological and immunohistochemical studies
Nofal, Amany E.; Shatla, Ibrahim M.; Abdelhafeez, Dalia A.; Mustafa, Muhamad; Aly, Omar M.
Biomedicine & Pharmacotherapy 138 (2021111417 doi
 
Screening of SIRT6 inhibitors and activators: A novel activator has an impact on breast cancer cells
Tenhunen, Jonna; Kučera, Tomáš; Huovinen, Marjo; Küblbeck, Jenni; Bisenieks, Egils; Vigante, Brigita; Ogle, Zaiga; Duburs, Gunars; Doležal, Martin; Moaddel, Ruin; Lahtela-Kakkonen, Maija; Rahnasto-Rilla, Minna
Biomedicine & Pharmacotherapy 138 (2021111452 doi
 
Therapeutic potentiality of a new flavonoid against ketamine induced glutamatergic dysregulation in schizophrenia: In vivo and in silico approach
Venkataramaiah, Chintha; Payani, Sholapuri; Priya, Bandila Lakshmi; Pradeepkiran, Jangampalli Adi
Biomedicine & Pharmacotherapy 138 (2021111453 doi
 
Functional Characterization of Spinocerebellar Ataxia Associated Dynorphin A Mutant Peptides
Lieb, Andreas; Thaler, Germana; Fogli, Barbara; Trovato, Olga; Posch, Mitja A.; Kaserer, Teresa; Zangrandi, Luca
Biomedicines 9 (12) (2021doi
 
Nutraceuticals and Herbs in Reducing the Risk and Improving the Treatment of COVID-19 by Targeting SARS-CoV-2
Tagde, Priti; Tagde, Sandeep; Tagde, Pooja; Bhattacharya, Tanima; Monzur, Shams M.; Rahman, Md H.; Otrisal, Pavel; Behl, Tapan; ul Hassan, Syed S.; Abdel-Daim, Mohamed M.; Aleya, Lotfi; Bungau, Simona
Biomedicines 9 (9) (2021doi
 
Effects of Sponge-Derived Alkaloids on Activities of the Bacterial α-D-Galactosidase and Human Cancer Cell α-N-Acetylgalactosaminidase
Utkina, Natalia; Likhatskaya, Galina; Malyarenko, Olesya; Ermakova, Svetlana; Balabanova, Larisa; Slepchenko, Lubov; Bakunina, Irina
Biomedicines 9 (5) (2021doi
 
In Silico Drug Repurposing by Structural Alteration after Induced Fit: Discovery of a Candidate Agent for Recovery of Nucleotide Excision Repair in Xeroderma Pigmentosum Group D Mutant (R683W)
Takaoka, Yutaka; Ohta, Mika; Tateishi, Satoshi; Sugano, Aki; Nakano, Eiji; Miura, Kenji; Suzuki, Takashi; Nishigori, Chikako
Biomedicines 9 (3) (2021doi
 
Valine-279 Deletion–Mutation on Arginine Vasopressin Receptor 2 Causes Obstruction in G-Protein Binding Site: A Clinical Nephrogenic Diabetes Insipidus Case and Its Sub-Molecular Pathogenic Analysis
Chen, Ming-Chun; Hsiao, Yu-Chao; Chang, Chun-Chun; Pan, Sheng-Feng; Peng, Chih-Wen; Li, Ya-Tzu; Liu, Cheng-Der; Liou, Je-Wen; Hsu, Hao-Jen
Biomedicines 9 (3) (2021doi
 
Novel Pharmaceutical Strategy for Selective Abrogation of TSP1-Induced Vascular Dysfunction by Decoy Recombinant CD47 Soluble Receptor in Prophylaxis and Treatment Models
Yao, Molly; Sturdivant, Jalicia; Ebrahimi, Aren; Ganguly, Samayita; Elbayoumi, Tamer
Biomedicines 9 (6) (2021doi
 
Computational Study of Potential Galectin-3 Inhibitors in the Treatment of COVID-19
Aminpour, Maral; Cannariato, Marco; Zucco, Angelica; Di Gregorio, Elisabetta; Israel, Simone; Perioli, Annalisa; Tucci, Davide; Rossi, Francesca; Pionato, Sara; Marino, Silvia; Deriu, Marco A.; Velpula, Kiran K.; Tuszynski, Jack A.
Biomedicines 9 (9) (2021doi
 
Multivalent Display of SARS-CoV-2 Spike (RBD Domain) of COVID-19 to Nanomaterial, Protein Ferritin Nanocages
Kalathiya, Umesh; Padariya, Monikaben; Fahraeus, Robin; Chakraborti, Soumyananda; Hupp, Ted R.
Biomolecules 11 (2) (2021doi
 
Synthesis and In Vitro Evaluation of Novel Dopamine Receptor D2 3,4-dihydroquinolin-2(1H)-one Derivatives Related to Aripiprazole
Juza, Radomir; Stefkova, Kristyna; Dehaen, Wim; Randakova, Alena; Petrasek, Tomas; Vojtechova, Iveta; Kobrlova, Tereza; Pulkrabkova, Lenka; Muckova, Lubica; Mecava, Marko; Prchal, Lukas; Mezeiova, Eva; Musilek, Kamil; Soukup, Ondrej; Korabecny, Jan
Biomolecules 11 (9) (2021doi
 
Interfaces with Structure Dynamics of the Workhorses from Cells Revealed through Cross-Linking Mass Spectrometry (CLMS)
Kalathiya, Umesh; Padariya, Monikaben; Faktor, Jakub; Coyaud, Etienne; Alfaro, Javier A.; Fahraeus, Robin; Hupp, Ted R.; Goodlett, David R.
Biomolecules 11 (3) (2021doi
 
Synthesis and In Vitro Evaluation of Novel Dopamine Receptor D2 3,4-dihydroquinolin-2(1H)-one Derivatives Related to Aripiprazole
Juza, Radomir; Stefkova, Kristyna; Dehaen, Wim; Randakova, Alena; Petrasek, Tomas; Vojtechova, Iveta; Kobrlova, Tereza; Pulkrabkova, Lenka; Muckova, Lubica; Mecava, Marko; Prchal, Lukas; Mezeiova, Eva; Musilek, Kamil; Soukup, Ondrej; Korabecny, Jan
Biomolecules 11 (9) (2021doi
 
Advanced Bioinformatics Tools in the Pharmacokinetic Profiles of Natural and Synthetic Compounds with Anti-Diabetic Activity
Udrea, Ana M.; Gradisteanu Pircalabioru, Gratiela; Boboc, Anca A.; Mares, Catalina; Dinache, Andra; Mernea, Maria; Avram, Speranta
Biomolecules 11 (11) (2021doi
 
A Molecular Modeling Approach to Identify Potential Antileishmanial Compounds Against the Cell Division Cycle (cdc)-2-Related Kinase 12 (CRK12) Receptor of Leishmania donovani
Broni, Emmanuel; Kwofie, Samuel K.; Asiedu, Seth O.; Miller, Whelton A.; Wilson, Michael D.
Biomolecules 11 (3) (2021doi
 
In Silico Approaches to Identify Polyphenol Compounds as α-Glucosidase and α-Amylase Inhibitors against Type-II Diabetes
Riyaphan, Jirawat; Pham, Dinh-Chuong; Leong, Max K.; Weng, Ching-Feng
Biomolecules 11 (12) (2021doi
 
Structure-Based Virtual Screening of Tumor Necrosis Factor-α Inhibitors by Cheminformatics Approaches and Bio-Molecular Simulation
Halim, Sobia A.; Sikandari, Almas G.; Khan, Ajmal; Wadood, Abdul; Fatmi, Muhammad Q.; Csuk, René; Al-Harrasi, Ahmed
Biomolecules 11 (2) (2021doi
 
Modulation of Human Phenylalanine Hydroxylase by 3-Hydroxyquinolin-2(1H)-One Derivatives
Lopes, Raquel R.; Tomé, Catarina S.; Russo, Roberto; Paterna, Roberta; Leandro, João; Candeias, Nuno R.; Gonçalves, Lídia M. D.; Teixeira, Miguel; Sousa, Pedro M. F.; Guedes, Rita C.; Vicente, João B.; Gois, Pedro M. P.; Leandro, Paula
Biomolecules 11 (3) (2021doi
 
Functional Interfaces, Biological Pathways, and Regulations of Interferon-Related DNA Damage Resistance Signature (IRDS) Genes
Padariya, Monikaben; Sznarkowska, Alicja; Kote, Sachin; Gómez-Herranz, Maria; Mikac, Sara; Pilch, Magdalena; Alfaro, Javier; Fahraeus, Robin; Hupp, Ted; Kalathiya, Umesh
Biomolecules 11 (5) (2021doi
 
Small-Molecule Anti-HIV-1 Agents Based on HIV-1 Capsid Proteins
Kobayakawa, Takuya; Yokoyama, Masaru; Tsuji, Kohei; Fujino, Masayuki; Kurakami, Masaki; Boku, Sayaka; Nakayama, Miyuki; Kaneko, Moemi; Ohashi, Nami; Kotani, Osamu; Murakami, Tsutomu; Sato, Hironori; Tamamura, Hirokazu
Biomolecules 11 (2) (2021doi
 
Molecular Simulation-Based Investigation of Highly Potent Natural Products to Abrogate Formation of the nsp10–nsp16 Complex of SARS-CoV-2
Mohammad, Anwar; Alshawaf, Eman; Marafie, Sulaiman K.; Abu-Farha, Mohamed; Al-Mulla, Fahd; Abubaker, Jehad
Biomolecules 11 (4) (2021doi
 
Repositioning Azelnidipine as a Dual Inhibitor Targeting CD47/SIRPα and TIGIT/PVR Pathways for Cancer Immuno-Therapy
Zhou, Xiuman; Jiao, Ling; Qian, Yuzhen; Dong, Qingyu; Sun, Yixuan; Zheng, Wei V.; Zhao, Wenshan; Zhai, Wenjie; Qiu, Lu; Wu, Yahong; Wang, Hongfei; Gao, Yanfeng; Chen, Junhui
Biomolecules 11 (5) (2021doi
 
Macrocyclic BACE1 inhibitors with hydrophobic cross-linked structures: Optimization of ring size and ring structure
Otani, Takuya; Hattori, Yasunao; Akaji, Kenichi; Kobayashi, Kazuya
Bioorganic & Medicinal Chemistry (2021116517 doi
 
Direct evidence of edge-to-face CH/π interaction for PAR-1 thrombin receptor activation
Asai, Daisuke; Inoue, Naoko; Sugiyama, Makiko; Fujita, Tsugumi; Matsuyama, Yutaka; Liu, Xiaohui; Matsushima, Ayami; Nose, Takeru; Costa, Tommaso; Shimohigashi, Yasuyuki
Bioorganic & Medicinal Chemistry (2021116498 doi
 
Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors
Bessho, Yuki; Akaki, Tatsuo; Hara, Yoshinori; Yamakawa, Maki; Obika, Shingo; Mori, Genki; Ubukata, Minoru; Yasue, Katsutaka; Nakane, Yoshitomi; Terasako, Yasuo; Orita, Takuya; Doi, Satoki; Iwanaga, Tomoko; Fujishima, Ayumi; Adachi, Tsuyoshi; Ueno, Hiroshi; Motomura, Takahisa
Bioorganic & Medicinal Chemistry (2021116514 doi
 
The reorganization energy of compounds upon binding to proteins, from dynamic and solvated bound and unbound states
Foloppe, Nicolas; Chen, I. Jen
Bioorganic & Medicinal Chemistry (2021116464 doi
 
Synthesis of Norgestomet and its 17β-isomer and evaluation of their agonistic activities against progesterone receptor
Kurohara, Takashi; Ito, Takahito; Tsuji, Genichiro; Misawa, Takashi; Yokoo, Hidetomo; Yanase, Yuta; Shoda, Takuji; Sakai, Takatoshi; Hosoe, Junko; Uchiyama, Nahoko; Akiyama, Hiroshi; Demizu, Yosuke
Bioorganic & Medicinal Chemistry (2021116425 doi
 
Evaluation of γ-carboline-phenothiazine conjugates as simultaneous NMDA receptor blockers and cholinesterase inhibitors
Schwarthoff, Sigrid; Tischer, Nicolas; Sager, Henrike; Schätz, Bianca; Rohrbach, Marius M.; Raztsou, Ihar; Robaa, Dina; Gaube, Friedemann; Arndt, Hans-Dieter; Winckler, Thomas
Bioorganic & Medicinal Chemistry 46 (2021116355 doi
 
CYPlebrity: Machine learning models for the prediction of inhibitors of cytochrome P450 enzymes
Plonka, Wojciech; Stork, Conrad; Šícho, Martin; Kirchmair, Johannes
Bioorganic & Medicinal Chemistry (2021116388 doi
 
Structural insights in galectin-1-glycan recognition: Relevance of the glycosidic linkage and the N-acetylation pattern of sugar moieties
Porciúncula-González, Cecilia; Cagnoni, Alejandro J.; Fontana, Carolina; Mariño, Karina V.; Saenz-Méndez, Patricia; Giacomini, Cecilia; Irazoqui, Gabriela
Bioorganic & Medicinal Chemistry 44 (2021116309 doi
 
Virtual Screening and Biological Evaluation of PPARγ Antagonists as Potential Anti-Prostate Cancer Agents
Almahmoud, Suliman; Elix, Catherine C.; Jones, Jeremy O.; Hopkins, Corey R.; Vennerstrom, Jonathan L.; Zhong, Haizhen A.
Bioorganic & Medicinal Chemistry (2021116368 doi
 
Design, Synthesis, and Biological Evaluation of novel 6-(pyridin-3-yl) quinazolin-4(3H)-one Derivatives as Potential Anticancer Agents via PI3K Inhibition
Yang, Huarong; Li, Qing; Su, Mingzhi; Luo, Fang; Liu, Yahua; Wang, Daoping; Fan, Yanhua
Bioorganic & Medicinal Chemistry (2021116346 doi
 
Design, synthesis and biological evaluation of novel 2,4-disubstituted quinazoline derivatives targeting H1975 cells via EGFR-PI3K signaling pathway
Wang, Zhengjie; Liu, Limin; Dai, Honglin; Si, Xiaojie; Zhang, Luye; Li, Erdong; Yang, Zhang; Chao, Gao; Zheng, Jiaxin; Ke, Yu; Lihong, Shan; Zhang, Qiurong; Liu, Hongmin
Bioorganic & Medicinal Chemistry 43 (2021116265 doi
 
Designed, synthesized and biological evaluation of proteolysis targeting chimeras (PROTACs) as AR degraders for prostate cancer treatment
Liang, Jian-Jia; Xie, Hang; Yang, Rui-Hua; Wang, Ni; Zheng, Zi-Jun; Zhou, Chen; Wang, Ya-Lei; Wang, Zhi-Jia; Liu, Hong-Min; Shan, Li-Hong; Ke, Yu
Bioorganic & Medicinal Chemistry (2021116331 doi
 
Proposal for the binding mode of the 23-mer inhibitory peptide to myostatin
Asari, Tomo; Ikeyama, Hiroaki; Taguchi, Akihiro; Taniguchi, Atsuhiko; Hayashi, Yoshio; Takayama, Kentaro
Bioorganic & Medicinal Chemistry 40 (2021116181 doi
 
Intracellular Bioorthogonal Labeling of Glucagon Receptor via Tetrazine Ligation
Tian, Yulin; Fang, Ming; Lin, Qing
Bioorganic & Medicinal Chemistry (2021116256 doi
 
From triazolophthalazines to triazoloquinazolines: A bioisosterism-guided approach toward the identification of novel PCAF inhibitors with potential anticancer activity
El-Shershaby, Mohamed H.; Ghiaty, Adel; Bayoumi, Ashraf H.; Al-Karmalawy, Ahmed A.; Husseiny, Ebtehal M.; El-Zoghbi, Mona S.; Abulkhair, Hamada S.
Bioorganic & Medicinal Chemistry (2021116266 doi
 
Synthesis and biological evaluation of 3-styrylchromone derivatives as selective monoamine oxidase B inhibitors
Takao, Koichi; Takemura, Yuri; Nagai, Junko; Kamauchi, Hitoshi; Hoshi, Kaori; Mabashi, Ryo; Uesawa, Yoshihiro; Sugita, Yoshiaki
Bioorganic & Medicinal Chemistry (2021116255 doi
 
Discovery of a Novel Series of GPR119 Agonists: Design, Synthesis, and Biological Evaluation of N-(Piperidin-4-yl)-N-(trifluoromethyl)pyrimidin-4-amine Derivatives
Kubo, Osamu; Takami, Kazuaki; Kamaura, Masahiro; Watanabe, Koji; Miyashita, Hirohisa; Abe, Shinichi; Matsuda, Kae; Tsujihata, Yoshiyuki; Odani, Tomoyuki; Iwasaki, Shinji; Kitazaki, Tomoyuki; Murata, Toshiki; Sato, Kenjiro
Bioorganic & Medicinal Chemistry (2021116208 doi
 
Design, synthesis and lipid-lowering activities of penipyridone derivatives
Li, Liping; Duan, Zhongwei; Bai, Donghui; Lu, Fang; Hao, Jiejie; Zhu, Tianjiao; Li, Deihai
Bioorganic & Medicinal Chemistry (2021116192 doi
 
Novel 4-(piperazin-1-yl)quinolin-2(1H)-one bearing thiazoles with antiproliferative activity through VEGFR-2-TK inhibition
Hassan, Abdelfattah; Badr, Mohamed; Hassan, Heba A.; Abdelhamid, Dalia; Abuo-Rahma, Gamal El-Din A.
Bioorganic & Medicinal Chemistry (2021116168 doi
 
Structural modifications on indole and pyrimidine rings of osimertinib lead to high selectivity towards L858R/T790M double mutant enzyme and potent antitumor activity
Liu, Qiao; Luo, Yanli; Li, Zerui; Chen, Chen; Fang, Lei
Bioorganic & Medicinal Chemistry 36 (2021116094 doi
 
Amphiphilic peptide-based MMP3 inhibitors for intra-articular treatment of knee OA
Guarise, Cristian; Ceradini, Davide; Tessari, Martina; Pavan, Mauro; Moro, Stefano; Salmaso, Veronica; Barbera, Carlo; Beninatto, Riccardo; Galesso, Devis
Bioorganic & Medicinal Chemistry (2021116132 doi
 
Synthesis and structure-activity relationships of pyrimidine derivatives as potent and orally active FGFR3 inhibitors with both increased systemic exposure and enhanced in vitro potency
Kuriwaki, Ikumi; Kameda, Minoru; Iikubo, Kazuhiko; Hisamichi, Hiroyuki; Kawamoto, Yuichiro; Kikuchi, Shigetoshi; Moritomo, Hiroyuki; Kondoh, Yutaka; Terasaka, Tadashi; Amano, Yasushi; Tateishi, Yukihiro; Echizen, Yuka; Iwai, Yoshinori; Noda, Atsushi; Tomiyama, Hiroshi; Nakazawa, Taisuke; Hirano, Masaaki
Bioorganic & Medicinal Chemistry 33 (2021116019 doi
 
Potential inhibitors interacting in Neuropilin-1 to develop an adjuvant drug against COVID-19, by molecular docking
Vique-Sánchez, José Luis
Bioorganic & Medicinal Chemistry 33 (2021116040 doi
 
Synthesis, anticancer and antimicrobial evaluation of new benzofuran based derivatives: PI3K inhibition, quorum sensing and molecular modeling study
El-Khouly, Omar A.; Henen, Morkos A.; El-Sayed, Magda A. A.; Shabaan, Mona I.; El-Messery, Shahenda M.
Bioorganic & Medicinal Chemistry 31 (2021115976 doi
 
Synthetic 1,4-Naphthoquinones inhibit P2X7 receptors in murine neuroblastoma cells
Pislyagin, Evgeny; Kozlovskiy, Sergey; Menchinskaya, Ekaterina; Chingizova, Ekaterina; Likhatskaya, Galina; Gorpenchenko, Tatiana; Sabutski, Yuri; Polonik, Sergey; Aminin, Dmitry
Bioorganic & Medicinal Chemistry 31 (2021115975 doi
 
Lead optimization of 2-hydroxymethyl imidazoles as non-hydroxamate LpxC inhibitors: Discovery of TP0586532
Ushiyama, Fumihito; Takashima, Hajime; Matsuda, Yohei; Ogata, Yuya; Sasamoto, Naoki; Kurimoto-Tsuruta, Risa; Ueki, Kaori; Tanaka-Yamamoto, Nozomi; Endo, Mayumi; Mima, Masashi; Fujita, Kiyoko; Takata, Iichiro; Tsuji, Satoshi; Yamashita, Haruhiro; Okumura, Hirotoshi; Otake, Katsumasa; Sugiyama, Hiroyuki
Bioorganic & Medicinal Chemistry 30 (2021115964 doi
 
Design, synthesis and biological evaluation of novel aminopyrazole- and 7-azaindole-based Nek1 inhibitors and their effects on zebrafish kidney development
Pilakowski, Johannes; Baumann, Georg; Shih, Yung-Hsin; Meckel, Tobias; Schmidt, Boris
Bioorganic & Medicinal Chemistry Letters 53 (2021128418 doi
 
Design, synthesis, and cholinesterase inhibition assay of liquiritigenin derivatives as anti-Alzheimer's activity
Guan, Liping; Peng, Dingxin; Zhang, Li; Jia, Jinjing; Jiang, Haiying
Bioorganic & Medicinal Chemistry Letters (2021128306 doi
 
Homology modelling, molecular dynamics simulation and docking evaluation of β-tubulin of Schistosoma mansoni
El-Shehabi, Fouad; Mansour, Basem; Bayoumi, Waleed A.; El Bialy, Serry A.; Elmorsy, Mohammad A.; Essa, Hassan M.; Taman, Amira
Biophysical Chemistry (2021106660 doi
 
IgG1 conformational behavior: elucidation of the N-glycosylation role via molecular dynamics
Saporiti, Simona; Parravicini, Chiara; Pergola, Carlo; Guerrini, Uliano; Rossi, Mara; Centola, Fabio; Eberini, Ivano
Biophysical Journal (2021doi
 
Ion-pair interactions between voltage-sensing domain IV and pore domain I regulate
El Ghaleb, Yousra; Fernández-Quintero, Monica L.; Monteleone, Stefania; Tuluc, Petronel; Campiglio, Marta; Liedl, Klaus R.; Flucher, Bernhard E.
Biophysical Journal (2021doi
 
Multiple mutations in RNA polymerase β-Subunit gene (rpoB) in Streptomyces incarnatus NRRL8089 enhance production of antiviral antibiotic sinefungin: modeling rif cluster region by density functional theory
Ogawa, Saori; Shimidzu, Hitomi; Fukuda, Koji; Tsunekawa, Naoki; Hirano, Toshiyuki; Sato, Fumitoshi; Yura, Kei; Hasunuma, Tomohisa; Ochi, Kozo; Yamamoto, Michio; Sakamoto, Wataru; Hashimoto, Kentaro; Ogata, Hiroyuki; Kanao, Tadayoshi; Nemoto, Michiko; Inagaki, Kenji; Tamura, Takashi
Bioscience, Biotechnology, and Biochemistry (2021doi
 
Concise synthesis and in vitro anticancer activity of benzo[g][1]benzopyrano[4,3-b]indol-6(13H)-ones (BBPIs), topoisomerase I inhibitors based on the marine alkaloid lamellarin
Ishibashi, Fumito; Fukuda, Tsutomu; Zha, Shijiao; Hashirano, Aya; Hirao, Shotaro; Iwao, Masatomo
Bioscience, Biotechnology, and Biochemistry 85 (1) (2021181-191 doi
 
Sea urchin gangliosides exhibit neuritogenic effects in neuronal PC12 cells via TrkA- and TrkB-related pathways
Wang, Xiaoxu; Li, Yiyang; Wang, Yuliu; Liu, Yanjun; Xue, Changhu; Cong, Peixu; Xu, Jie
Bioscience, Biotechnology, and Biochemistry (2021doi
 
Systematic Workflow for Studying Domain Contributions of Bispecific Antibodies to Selectivity in Multimodal Chromatography
Parasnavis, Siddharth S.; Niu, Ben; Aspelund, Matthew; Chung, Wai Keen; Snyder, Mark; Cramer, Steven M.
Biotechnology and Bioengineering n/a (n/a) (2021doi
 
Reversal of behavioural phenotype by the cannabinoid-like compound VSN16R in fragile X syndrome mice
Hurley, Michael J.; Deacon, Robert M. J.; Chan, A. W. Edith; Baker, David; Selwood, David L.; Cogram, Patricia
Brain (2021doi
 
Defective phosphatidylethanolamine biosynthesis leads to a broad ataxia-spasticity spectrum
Kaiyrzhanov, Rauan; Wortmann, Saskia; Reid, Taryn; Dehghani, Mohammadreza; Vahidi Mehrjardi, Mohammad Yahya; Alhaddad, Bader; Wagner, Matias; Deschauer, Marcus; Cordts, Isabell; Fernandez-Murray, J. Pedro; Treffer, Veronika; Metanat, Zahra; Pitman, Alan; Houlden, Henry; Meitinger, Thomas; Carroll, Christopher; McMaster, Christopher R.; Maroofian, Reza
Brain (2021doi
 
QSAR-assisted-MMPA to expand chemical transformation space for lead optimization
Fu, Li; Yang, Zi-Yi; Yang, Zhi-Jiang; Yin, Ming-Zhu; Lu, Ai-Ping; Chen, Xiang; Liu, Shao; Hou, Ting-Jun; Cao, Dong-Sheng
Briefings in Bioinformatics (2021doi
 
DeepDRK: a deep learning framework for drug repurposing through kernel-based multi-omics integration
Wang, Yongcui; Yang, Yingxi; Chen, Shilong; Wang, Jiguang
Briefings in Bioinformatics (2021doi
 
A comprehensive comparative assessment of 3D molecular similarity tools in ligand-based virtual screening
Jiang, Zhenla; Xu, Jianrong; Yan, Aixia; Wang, Ling
Briefings in Bioinformatics (2021doi
 
Systematic comparison of ligand-based and structure-based virtual screening methods on poly (ADP-ribose) polymerase-1 inhibitors
Zhao, Yue; Wang, Xiang-Gui; Ma, Zhong-Ye; Xiong, Guo-Li; Yang, Zhi-Jiang; Cheng, Yan; Lu, Ai-Ping; Huang, Zhi-Jun; Cao, Dong-Sheng
Briefings in Bioinformatics (2021doi
 
Structure-based drug repurposing against COVID-19 and emerging infectious diseases: methods, resources and discoveries
Masoudi-Sobhanzadeh, Yosef; Salemi, Aysan; Pourseif, Mohammad M.; Jafari, Behzad; Omidi, Yadollah; Masoudi-Nejad, Ali
Briefings in Bioinformatics (2021doi
 
An integrated computational pipeline for designing high-affinity nanobodies with expanded genetic codes
Padhi, Aditya K.; Kumar, Ashutosh; Haruna, Ken-ichi; Sato, Haruna; Tamura, Hiroko; Nagatoishi, Satoru; Tsumoto, Kouhei; Yamaguchi, Atushi; Iraha, Fumie; Takahashi, Mihoko; Sakamoto, Kensaku; Zhang, Kam Y. J.
Briefings in Bioinformatics (2021doi
 
Characterisation of a novel KRAS G12C inhibitor ASP2453 that shows potent anti-tumour activity in KRAS G12C-mutated preclinical models
Nakayama, Ayako; Nagashima, Takeyuki; Nishizono, Yoshihiro; Kuramoto, Kazuyuki; Mori, Kenichi; Homboh, Kazuya; Yuri, Masatoshi; Shimazaki, Masashi
British Journal of Cancer (2021doi
 
Synthesis, characterization and urease inhibitory activities of Zn(II) complexes bearing C1-symmetric ligands derived from (R)-phenylethanamine
Nayab, Saira; Alam, Aftab; Khan, Hidayatullah; Khan, Shahnaz; Khan, Farman Ali
Bull. Chem. Soc. Ethiop. 35 (2021301-314 doi
 
Synthesis, characterization, POM analyses and biological evaluation of n-[(2-methoxy-5- nitrophenyl)]-4-oxo-4-[oxy] butenamide based zinc(II) carboxylate complexes
Khan, Muhammad Salam; Sirajuddin, Muhammad; Zubair, Muhammad; Khan, Hizbullah; Tariq, Muhammad; Mehwish, Shaila; Ullah, Nazif
Bull. Chem. Soc. Ethiop. 35 (2021365-380 doi
 
Computational ab initio interaction analyses between neutralizing antibody and SARS-CoV-2 variant spike proteins using the fragment molecular orbital method
Watanabe, Kazuki; Watanabe, Chiduru; Honma, Teruki; Tian, Yu-Shi; Kawashima, Yusuke; Kawashita, Norihito; Fukuzawa, Kaori; Takagi, Tatsuya
Bulletin of the Chemical Society of Japan (2021doi
 
Phenothiazines as dual inhibitors of SARS-CoV-2 main protease and COVID-19 inflammation
Forrestall, Katrina L.; Burley, Darcy E.; Cash, Meghan Kirsten; Pottie, Ian; Darvesh, Sultan
Canadian Journal of Chemistry (2021doi
 
Enhancing the activity of platinum-based drugs by improved inhibitors of ERCC1–XPF-mediated DNA repair
Ciniero, Gloria; Elmenoufy, Ahmed H.; Gentile, Francesco; Weinfeld, Michael; Deriu, Marco A.; West, Frederick G.; Tuszynski, Jack A.; Dumontet, Charles; Cros-Perrial, Emeline; Jordheim, Lars Petter
Cancer Chemotherapy and Pharmacology (2021doi
 
An antitumor peptide RS17-targeted CD47, design, synthesis, and antitumor activity
Wang, Xinmin; Wang, Ying; Hu, Jialiang; Xu, Hanmei
Cancer Medicine n/a (n/a) (2021doi
 
In vitro and in silico anti-osteoporosis activities and underlying mechanisms of a fructan, ABW90-1, from Achyranthes bidentate
Li, Tianyu; Hou, Xin; Huang, Yihua; Wang, Changsheng; Chen, Haiyun; Yan, Chunyan
Carbohydrate Polymers (2021118730 doi
 
In silico formulation prediction of drug/cyclodextrin/polymer ternary complexes by machine learning and molecular modeling techniques
Li, Junjun; Gao, Hanlu; Ye, Zhuyifan; Deng, Jiayin; Ouyang, Defang
Carbohydrate Polymers (2021118712 doi
 
Application of molecular docking in elaborating molecular mechanisms and interactions of supramolecular cyclodextrin
Li, Tiancheng; Guo, Ranran; Zong, Qida; Ling, Guixia
Carbohydrate Polymers (2021118644 doi
 
Comparative chemical examination of inclusion complexes formed with β-cyclodextrin derivatives and basis amino acids
Esmaeilpour, D.; Shityakov, S.; Tamaddon, A. M.; Bordbar, A. K.
Carbohydrate Polymers (2021117868 doi
 
Design of a New Gemini Lipoaminoacid with Immobilized Lipases Based on an Eco-Friendly Biosynthetic Process
Carvalho, Patrícia M.; Guedes, Rita C.; Bronze, M. R.; Faustino, Célia M. C.; Ribeiro, Maria H. L.
Catalysts 11 (2) (2021doi
 
Iron-Zinc Co-Doped Titania Nanocomposite: Photocatalytic and Photobiocidal Potential in Combination with Molecular Docking Studies
Riaz, Nadia; Fen, Debra A.; Khan, Muhammad S.; Naz, Sadia; Sarwar, Rizwana; Farooq, Umar; Bustam, Mohamad A.; Batiha, Gaber E.; El Azab, Islam H.; Uddin, Jalal; Khan, Ajmal
Catalysts 11 (9) (2021doi
 
Endogenous vitamin E metabolites mediate allosteric PPARγ activation with unprecedented co-regulatory interactions
Willems, Sabine; Gellrich, Leonie; Chaikuad, Apirat; Kluge, Stefan; Werz, Oliver; Heering, Jan; Knapp, Stefan; Lorkowski, Stefan; Schubert-Zsilavecz, Manfred; Merk, Daniel
Cell Chemical Biology (2021doi
 
Computer-aided design of PVR mutants with enhanced binding affinity to TIGIT
Zhou, Xiaowen; Du, Jiangfeng; Zhou, Xiuman; Niu, Xiaoshuang; Li, Wanqiong; Chen, Chunxia; Lv, Sifan; Wu, Aijun; Gou, Shanshan; Sun, Yixuan; Zhai, Wenjie; Qiu, Lu; Qi, Yuanming; Zhao, Wenshan; Gao, Yanfeng
Cell Communication and Signaling 19 (1) (202112 doi
 
Antioxidant and food additive BHA prevents TNF cytotoxicity by acting as a direct RIPK1 inhibitor
Delanghe, Tom; Huyghe, Jon; Lee, Seungheon; Priem, Dario; Van Coillie, Samya; Gilbert, Barbara; Choi, Sze Men; Vandenabeele, Peter; Degterev, Alexei; Cuny, Gregory D.; Dondelinger, Yves; Bertrand, Mathieu J. M.
Cell Death & Disease 12 (7) (2021699 doi
 
In Silico Designing of a Multitope Vaccine against Rhizopus microsporus with Potential Activity against Other Mucormycosis Causing Fungi
Soltan, Mohamed A.; Eldeen, Muhammad A.; Elbassiouny, Nada; Kamel, Hasnaa L.; Abdelraheem, Kareem M.; El-Gayyed, Hanaa A.; Gouda, Ahmed M.; Sheha, Mohammed F.; Fayad, Eman; Ali, Ola A. Abu; Ghany, Khalid A.; El-damasy, Dalia A.; Darwish, Khaled M.; Elhady, Sameh S.; Sileem, Ashraf E.
Cells 10 (11) (2021doi
 
Design, Synthesis and Molecular Modeling of Quinoline Based Derivatives as Anti-Breast Cancer Agents Targeting EGFR/AKT Signaling Pathway
Batran, Rasha Z.; El-Daly, Sherien M.; El-Kashak, Walaa A.; Ahmed, Eman Y.
Chemical Biology & Drug Design n/a (n/a) (2021doi
 
Radiosynthesis and in silico bioevaluation of 131I-Sulfasalazine as a highly selective radiotracer for imaging of ulcerative colitis
Sanad, Mahmoud H.; Rizvi, Syed Faheem Askari; Farag, Ayman B.
Chemical Biology & Drug Design n/a (n/a) (2021doi
 
Dithiocarbamate derivatives inhibit α-glucosidase through an apparent allosteric site on the enzyme
Ghani, Usman; Ashraf, Sajda; Ul-Haq, Zaheer; Mujamammi, Ahmed H.; Özkay, Yusuf; Demirci, Fatih; Kaplancikli, Zafer Asim
Chemical Biology & Drug Design n/a (n/a) (2021doi
 
Carboxyboranylamino ethanol: Unprecedented discovery of boron agent for neutron capture therapy in cancer treatment
Zhu, Yinghuai; Cai, Jianghong; Hosmane, Narayan S.; Suzuki, Minoru; Uno, Kazuko; Zhang, Yingjun; Takagaki, Mao
Chemical Communications (2021doi
 
Synthesis of substituted benzohydrazide derivatives: in vitro urease activities and their molecular docking studies
Ullah, Hayat; Uddin, Imad; Misbah; Khan, Fahad; Taha, Muhammad; Rahim, Fazal; Sarfraz, Maliha; Shams, Sulaiman; Nabi, Muhammad; Wadood, Abdul
Chemical Data Collections (2021100778 doi
 
Synthesis and characterization for new Zn(II) complexes and their optimizing fertilization performance in planting corn hybrid
Althagafi, Ismail; Morad, Moataz; Al-dawood, Aisha Y.; Ibraheem, Farag; Yarkandy, Naema; Katouah, Hanadi A.; Hossan, Aisha S.; Khedr, Abdalla M.; El-Metwaly, Nashwa M.
Chemical Papers (2021doi
 
Asperuloside suppressing oxidative stress and inflammation in DSS-induced chronic colitis and RAW 264.7 macrophages via Nrf2/HO-1 and NF-κB pathways
Chen, Yong-er; Xu, Shi-jie; Lu, Ying-yu; Chen, Shu-xian; Du, Xian-hua; Hou, Shao-zhen; Huang, Hai-yang; Liang, Jian
Chemico-Biological Interactions 344 (2021109512 doi
 
Synthesis and analysis of 4-oxothiazolidines as potential dual inhibitors of deoxyribonuclease I and xanthine oxidase
Gajić, Mihajlo; Džambaski, Zdravko; Ilić, Budimir S.; Kocić, Gordana; Bondžić, Bojan P.; Šmelcerović, Andrija
Chemico-Biological Interactions (2021109536 doi
 
Design, synthesis, and antitumor activity of PLGA nanoparticles incorporating a discovered benzimidazole derivative as EZH2 inhibitor
Elkot, Hoda A.; Ragab, Ibrahim; Saleh, Noha M.; Amin, Mohamed N.; Al-Rashood, Sara T.; El-Messery, Shahenda M.; Hassan, Ghada S.
Chemico-Biological Interactions (2021109530 doi
 
In silico interactions of statins with cell death-inducing DNA fragmentation factor-like effector A (CIDEA)
Barreto, George E.; Gonzalez, Janneth; Reiner, Željko; Jamialahmadi, Tannaz; Echeverria, Valentina; Ashraf, Ghulam Md; Sahebkar, Amirhossein
Chemico-Biological Interactions (2021109528 doi
 
Design, Synthesis, Cytotoxic Screening and Molecular Docking Studies of Novel Hybrid Thiosemicarbazone Derivatives as Anticancer Agents
Mohammed, Faten Zahran; Rizzk, Youstina William; El-Deen, Ibrahim Mohey; Mourad, Ahmed A. E.; El Behery, Mohammed
Chemistry & Biodiversity n/a (n/a) (2021doi
 
1,2,3,4-Tetrahydroisoquinoline Derivatives as a Novel Deoxyribonuclease I Inhibitors
Gajić, Mihajlo; Ilić, Budimir S.; Bondžić, Bojan P.; Džambaski, Zdravko; Kojić, Vesna V.; Jakimov, Dimitar S.; Kocić, Gordana; Smelcerovic, Andrija
Chemistry & Biodiversity n/a (n/a) (2021doi
 
α-Glucosidase Inhibition by Usnic Acid Derivatives
Truong Huy, Nguyen; Paramita Devi, Asshaima; Nguyen, Tran-Van-Anh; Chavasiri, Warinthorn; Pham, Duc Dung; Sichaem, Jirapast; Nguyen, Ngoc-Hong; Huynh, Bui-Linh-Chi; Nguyen, Van-Kieu; Duong, Thuc Huy
Chemistry & Biodiversity n/a (n/a) (2021doi
 
Quantum chemical descriptors in quantitative structure–activity relationship models and their applications
Wang, Liangliang; Ding, Junjie; Pan, Li; Cao, Dongsheng; Jiang, Hui; Ding, Xiaoqin
Chemometrics and Intelligent Laboratory Systems 217 (2021104384 doi
 
Discovery of novel p90 ribosomal S6 kinase 2 inhibitors for potential cancer treatment through ligand-based and structure-based virtual screening methods
Zhao, Yue; Chen, Rui-fang; Deng, Zhen-Ke; Zhang, Liu-Xia; Cheng, Yan; Chen, Alex F.; Cao, Dong-Sheng
Chemometrics and Intelligent Laboratory Systems 217 (2021104402 doi
 
Organism and molecular-level responses of superoxide dismutase interaction with 2-pentanone
Sun, Kailun; Li, Meifei; Song, Yan; Tang, Jingchun; Liu, Rutao
Chemosphere (2021131707 doi
 
Multi-step structure-activity relationship screening efficiently predicts diverse PPARγ antagonists
Koh, Dong-Hee; Song, Woo-Seon; Kim, Eun-young
Chemosphere (2021131540 doi
 
Systems pharmacology dissection of action mechanisms for herbs in osteoporosis treatment
Huai, Ying; Zhang, Wen-juan; Wang, Wei; Dang, Kai; Jiang, Shan-feng; Li, Dan-ming; Li, Meng; Hao, Qiang; Miao, Zhi-ping; Li, Yu; Qian, Ai-rong
Chinese Herbal Medicines (2021doi
 
LXH254, a Potent and Selective ARAF-Sparing Inhibitor of BRAF and CRAF for the Treatment of MAPK-Driven Tumors
Monaco, Kelli-Ann; Delach, Scott; Yuan, Jing; Mishina, Yuji; Fordjour, Paul; Labrot, Emma; McKay, Daniel; Guo, Ribo; Higgins, Stacy; Wang, Hui Qin; Liang, Jinsheng; Bui, Karen; Green, John; Aspesi, Peter; Ambrose, Jessi; Mapa, Felipa; Griner, Lesley; Jaskelioff, Mariela; Fuller, John; Crawford, Kenneth; Pardee, Gwynn; Widger, Stephania; Hammerman, Peter S.; Engelman, Jeffrey A.; Stuart, Darrin D.; Cooke, Vesselina G.; Caponigro, Giordano
Clinical Cancer Research 27 (7) (20212061 doi
 
Inhibition mechanisms of humic acid and protein on the degradation of sulfamethazine by horseradish peroxidase
Liu, Hong; Qi, Zheng; Liu, Chunguang
Colloids and Surfaces A: Physicochemical and Engineering Aspects (2021127473 doi
 
Cryo-EM structures of inhibitory antibodies complexed with arginase 1 provide insight into mechanism of action
Palte, Rachel L.; Juan, Veronica; Gomez-Llorente, Yacob; Bailly, Marc Andre; Chakravarthy, Kalyan; Chen, Xun; Cipriano, Daniel; Fayadat-Dilman, Laurence; Gathiaka, Symon; Greb, Heiko; Hall, Brian; Handa, Mas; Hsieh, Mark; Kofman, Esther; Lin, Heping; Miller, J. Richard; Nguyen, Nhung; O’Neil, Jennifer; Shaheen, Hussam; Sterner, Eric; Strickland, Corey; Sun, Angie; Taremi, Shane; Scapin, Giovanna
Communications Biology 4 (1) (2021927 doi
 
Full-length in meso structure and mechanism of rat kynurenine 3-monooxygenase inhibition
Mimasu, Shinya; Yamagishi, Hiroaki; Kubo, Satoshi; Kiyohara, Mie; Matsuda, Toshihiro; Yahata, Toshiko; Thomson, Heather A.; Hupp, Christopher D.; Liu, Julie; Okuda, Takao; Kakefuda, Kenichi
Communications Biology 4 (1) (2021159 doi
 
Identification of 3-chymotrypsin like protease (3CLPro) inhibitors as potential anti-SARS-CoV-2 agents
Mody, Vicky; Ho, Joanna; Wills, Savannah; Mawri, Ahmed; Lawson, Latasha; Ebert, Maximilian C. C. J. C.; Fortin, Guillaume M.; Rayalam, Srujana; Taval, Shashidharamurthy
Communications Biology 4 (1) (202193 doi
 
Decrypting a cryptic allosteric pocket in H. pylori glutamate racemase
Chheda, Pratik Rajesh; Cooling, Grant T.; Dean, Sondra F.; Propp, Jonah; Hobbs, Kathryn F.; Spies, M. Ashley
Communications Chemistry 4 (1) (2021172 doi
 
The bifunctional 6-phosphofructokinase-2/fructose-2,6-bisphosphatase from the shrimp Litopenaeus vannamei: Molecular characterization and down-regulation of expression in response to severe hypoxia
Flores-Sauceda, Marissa; Camacho-Jiménez, Laura; Peregrino-Uriarte, Alma B.; Leyva-Carrillo, Lilia; Arvizu-Flores, Aldo; Yepiz-Plascencia, Gloria
Comparative Biochemistry and Physiology Part A: Molecular & Integrative Physiology (2021111095 doi
 
Forcefield evaluation and accelerated molecular dynamics simulation of Zn(II) binding to N-terminus of amyloid-β
Al-Shammari, Nadiyah; Savva, Loizos; Kennedy-Britten, Oliver; Platts, James A.
Computational Biology and Chemistry (2021107540 doi
 
In silico and in vitro assessment of androgen receptor antagonists
Serçinoğlu, Onur; Bereketoglu, Ceyhun; Olsson, Per-Erik; Pradhan, Ajay
Computational Biology and Chemistry (2021107490 doi
 
Molecular Docking Study of the Binding Interaction of Hydroxychloroquine, Dexamethasone and Other Anti-Inflammatory Drugs with SARS-CoV-2 Protease and SARS-CoV-2 Spikes Glycoprotein
Adebambo, Kassim F.; Haji, Nadia
Computational Molecular Bioscience 11 (202119-49 doi
 
Quantitative Structure-Activity Relationship (QSAR) Modeling to Predict the Transfer of Environmental Chemicals Across the Placenta
Lévêque, Laura; Tahiri, Nadia; Goldsmith, Michael-Rock; Verner, Marc-André
Computational Toxicology (2021100211 doi
 
Screening of Prospective Plant Compounds as H1R and CL1R Inhibitors and Its Antiallergic Efficacy through Molecular Docking Approach
Zulfiqar, Hasan; Masoud, Muhammad Shareef; Yang, Hui; Han, Shu-Guang; Wu, Cheng-Yan; Lin, Hao
Computational and Mathematical Methods in Medicine 2021 (20216683407 doi
 
Binding mode analysis of ABCA7 for the prediction of novel alzheimer's disease therapeutics
Namasivayam, Vigneshwaran; Stefan, Katja; Pahnke, Jens; Stefan, Sven Marcel
Computational and Structural Biotechnology Journal (2021doi
 
Scaffold fragmentation and substructure hopping reveal potential, robustness, and limits of computer-aided pattern analysis (C@PA)
Namasivayam, Vigneshwaran; Silbermann, Katja; Pahnke, Jens; Wiese, Michael; Marcel Stefan, Sven
Computational and Structural Biotechnology Journal (2021doi
 
Contrasting roles of bond orbital interactions contributing to conformational stabilities of flavan-3-ol structures
Hayashi, Nobuyuki; Ujihara, Tomomi; Ikeda, Hirotaka
Computational and Theoretical Chemistry (2021113362 doi
 
In vitro and computational insights revealing the potential inhibitory effect of Tanshinone IIA against influenza A virus
Elebeedy, Dalia; Badawy, Ingy; Elmaaty, Ayman Abo; Saleh, Moustafa M.; Kandeil, Ahmed; Ghanem, Aml; Kutkat, Omnia; Alnajjar, Radwan; Abd El Maksoud, Ahmed I.; Al-karmalawy, Ahmed A.
Computers in Biology and Medicine (2021105149 doi
 
Translational suppression of SARS-COV-2 ORF8 protein mRNA as a Viable therapeutic target against COVID-19: Computational studies on potential roles of isolated compounds from Clerodendrum volubile leaves
Erukainure, Ochuko L.; Atolani, Olubunmi; Muhammad, Aliyu; Ravichandran, Rahul; Abarshi, Musa M.; Katsayal, Sanusi B.; Chukwuma, Chika I.; Preissner, Robert; Banerjee, Priyanka; Mesaik, M. Ahmed
Computers in Biology and Medicine 139 (2021104964 doi
 
Computational insights into differential interaction of mammalian angiotensin-converting enzyme 2 with the SARS-CoV-2 spike receptor binding domain
Lupala, Cecylia Severin; Kumar, Vikash; Su, Xiao-dong; Wu, Chun; Liu, Haiguang
Computers in Biology and Medicine (2021105017 doi
 
In silico methods and tools for drug discovery
Shaker, Bilal; Ahmad, Sajjad; Lee, Jingyu; Jung, Chanjin; Na, Dokyun
Computers in Biology and Medicine 137 (2021104851 doi
 
Identifying compounds that prevent the binding of the SARS-CoV-2 S-protein to ACE2
Benítez-Cardoza, Claudia Guadalupe; Vique-Sánchez, José Luis
Computers in Biology and Medicine (2021104719 doi
 
Natural products for treatment of Plasmodium falciparum malaria: An integrated computational approach
Muhseen, Ziyad Tariq; Hameed, Alaa R.; Al-Bhadly, Ola; Ahmad, Sajjad; Li, Guanglin
Computers in Biology and Medicine 134 (2021104415 doi
 
Facilitating SARS CoV-2 RNA-Dependent RNA Polymerase (RdRp) Drug Discovery by the Aid of HCV NS5B Palm Subdomain Binders: In Silico Approaches and Benchmarking
Elghoneimy, Laila K.; Ismail, Muhammad I.; Boeckler, Frank M.; Azzazy, Hassan M. E.; Ibrahim, Tamer M.
Computers in Biology and Medicine (2021104468 doi
 
Screening of potent phytochemical inhibitors against SARS-CoV-2 protease and its two Asian mutants
Muhammad, Ijaz; Rahman, Noor; Gul e, Nayab; Niaz, Sadaf; Basharat, Zarrin; Rastrelli, Luca; Jayanthi, Sivaraman; Efferth, Thomas; Khan, Haroon
Computers in Biology and Medicine (2021104362 doi
 
Targeting Multiple Conformations of SARS-CoV2 Papain-Like Protease for Drug Repositioning: An In-silico Study
Ismail, Muhammad I.; Ragab, Hanan M.; Bekhit, Adnan A.; Ibrahim, Tamer M.
Computers in Biology and Medicine (2021104295 doi
 
Entry-inhibitory role of catechins against SARS-CoV-2 and its UK variant
Mhatre, Susmit; Gurav, Nitisha; Shah, Mansi; Patravale, Vandana
Computers in Biology and Medicine (2021104560 doi
 
Potential Inhibitory Effect of Vitamins Against COVID-19
Junaid, Kashaf; Qasim, Sumera; Yasmeen, Humaira; Ejaz, Hasan; Alsrhani, Abdullah; Ullah, Muhammad Ikram; Ahmad, Fahad; Rehman, Abdul
Computers, Materials \& Continua 66 (1) (2021doi
 
Virtual Screening and Molecular Docking Studies for Discovery of Potential RNA-Dependent RNA Polymerase Inhibitors
Ghazwani, Mohammed Y.; Bakheit, Ahmed H.; Hakami, Abdulrahim R.; Alkahtani, Hamad M.; Almehizia, Abdulrahman A.
Crystals 11 (5) (2021doi
 
Synthesis, Structural Studies, and Anticancer Properties of [CuBr(PPh3)2(4,6-Dimethyl-2-Thiopyrimidine-κS]
Babgi, Bandar A.; Alsayari, Jalal H.; Davaasuren, Bambar; Emwas, Abdul-Hamid; Jaremko, Mariusz; Abdellattif, Magda H.; Hussien, Mostafa A.
Crystals 11 (6) (2021doi
 
Development of multisensory integration following prolonged early-onset visual deprivation
Senna, Irene; Andres, Elena; McKyton, Ayelet; Ben-Zion, Itay; Zohary, Ehud; Ernst, Marc O.
Current Biology (2021doi
 
Phage-based target discovery and its exploitation towards novel antibacterial molecules
Wan, Xing; Hendrix, Hanne; Skurnik, Mikael; Lavigne, Rob
Current Opinion in Biotechnology 68 (20211-7 doi
 
Prediction of Prophylactic Peptide Vaccine Candidates for Human Papillomavirus (HPV): Immunoinformatics and Reverse Vaccinology Approaches
Mehreen, Ismail; Zureesha, Sajid; Amjad, Ali; Xiaogang, Wu; Syed Aun Muhammad* & Rehan Sadiq, Shaikh
Current Proteomics 18 (2) (2021178-192 doi
 
Calmodulin complexes with brain and muscle creatine kinase peptides
Sprenger, Janina; Trifan, Anda; Patel, Neal; Vanderbeck, Ashley; Bredtfelt, Jenny; Tajkhorshid, Emad; Rowlett, Roger; Lo Leggio, Leila; Åkerfeldt, Karin S.; Linse, Sara
Current Research in Structural Biology (2021doi
 
Data set of competitive and allosteric protein kinase inhibitors confirmed by X-ray crystallography
Hu, Huabin; Laufkötter, Oliver; Miljković, Filip; Bajorath, Jürgen
Data in Brief 35 (2021106816 doi
 
Anti-tuberculosis Compound Screen using a Zebrafish Infection Model identifies an Aspartyl-tRNA Synthetase Inhibitor
Habjan, Eva; Ho, Vien Q. T.; Gallant, James; Van Stempvoort, Gunny; Jim, Kin Ki; Kuijl, Coen; Geerke, Daan P.; Bitter, Wilbert; Speer, Alexander
Disease Models & Mechanisms (2021doi
 
Design, Synthesis, Molecular Modelling, and Biological Evaluation of Oleanolic Acid-Arylidene Derivatives as Potential Anti-Inflammatory Agents
Hassan Mir, Reyaz; Godavari, Goutami; Siddiqui, Nasir Ali; Ahmad, Bilal; Mothana, Ramzi A; Ullah, Riaz; Almarfadi, Omer M; Jachak, Sanjay M; Masoodi, Mubashir Hussain
Drug Design, Development and Theory 15 (2021385-397 doi
 
Charge-Transfer Complex of Linifanib with 2,3-dichloro-3,5-dicyano-1,4-benzoquinone: Synthesis, Spectroscopic Characterization, Computational Molecular Modelling and Application in the Development of Novel 96-microwell Spectrophotometric Assay
Darwish, Ibrahim A; Khalil, Nasr Y; Alsaif, Nawaf A; Herqash, Rashed N; Sayed, Ahmed Y A; Abdel-Rahman, Hamdy M
Drug Design, Development and Therapy 15 (20211167—1180 doi
 
Synthesis of Michael Adducts as Key Building Blocks for Potential Analgesic Drugs: In vitro, in vivo and in silico Explorations
Ahmad, Sajjad; Mahnashi, Mater H; Alyami, Bandar A; Alqahtani, Yahya S; Ullah, Farhat; Ayaz, Muhammad; Tariq, Muhammad; Sadiq, Abdul; Rashid, Umer
Drug Design, Development and Therapy 15 (20211299-1313 doi
 
Nα-1, 3-Benzenedicarbonyl-Bis-(Amino Acid) and Dipeptide Candidates: Synthesis, Cytotoxic, Antimicrobial and Molecular Docking Investigation
Naglah, Ahmed M; Moustafa, Gaber O; Elhenawy, Ahmed A; Mounier, Marwa M; El-Sayed, Heba; Al-Omar, Mohamed A; Almehizia, Abdulrahman A; Bhat, Mashooq A
Drug Design, Development and Therapy 15 (20211315—1332 doi
 
A quinazoline-based bromodomain inhibitor, CN210, ameliorates indomethacin-induced ileitis in mice by inhibiting inflammatory cytokine expression
Noguchi, Takehisa; Hidaka, Kyosuke; Kobayashi, Satsuki; Matsumoto, Kenjiro; Yoshioka, Makoto; Hu, Xin; Maloney, David J.; Yang, Shyh-Ming; Kato, Shinichi
Drug Development Research n/a (n/a) (2021doi
 
In silico design and synthesis of N-arylalkanyl 2-naphthamides as a new class of non-purine xanthine oxidase inhibitors
Ho, Sheau Ling; Lin, Ching-Ting; Lee, Shoei-Sheng
Drug Development Research n/a (n/a) (2021doi
 
Boosting the mechanical strength and solubility-enhancement properties of hydroxypropyl-β-cyclodextrin nanofibrous films
Khalil, Noha K.; Abo Dena, Ahmed S.; El-Sherbiny, Ibrahim M.
Drug Development and Industrial Pharmacy (20211-11 doi
 
Progress in Free Energy Perturbation: Options for Evolving Fragments
Zara, Lorena; Efrém, Nina-Louisa; van Muijlwijk-Koezen, Jacqueline E.; de Esch, Iwan J. P.; Zarzycka, Barbara
Drug Discovery Today: Technologies (2021doi
 
Escape from planarity in fragment-based drug discovery: A physicochemical and 3D property analysis of synthetic 3D fragment libraries
Hamilton, David J.; Dekker, Tom; Klein, Hanna F.; Janssen, Guido V.; Wijtmans, Maikel; O’Brien, Peter; de Esch, Iwan J. P.
Drug Discovery Today: Technologies (2021doi
 
Molecular modeling approaches to address drug-metabolizing enzymes (DMEs) mediated chemoresistance: a review
Raju, Baddipadige; Choudhary, Shalki; Narendra, Gera; Verma, Himanshu; Silakari, Om
Drug Metabolism Reviews (20211-31 doi
 
Feature importance of machine learning prediction models shows structurally active part and important physicochemical features in drug design
Sasahara, Katsunori; Shibata, Masakazu; Sasabe, Hiroyuki; Suzuki, Tomoki; Takeuchi, Kenji; Umehara, Ken; Kashiyama, Eiji
Drug Metabolism and Pharmacokinetics (2021100401 doi
 
Predicting drug metabolism and pharmacokinetics features of in-house compounds by a hybrid machine-learning model
Sasahara, Katsunori; Shibata, Masakazu; Sasabe, Hiroyuki; Suzuki, Tomoki; Takeuchi, Kenji; Umehara, Ken; Kashiyama, Eiji
Drug Metabolism and Pharmacokinetics (2021100395 doi
 
Molecular Modelling Strategies of Cancer Multidrug Resistance
Yalcin-Ozkat, Gozde
Drug Resistance Updates (2021100789 doi
 
Design, synthesis of new magenta dyestuffs based on thiazole azomethine disperse reactive dyes with antibacterial potential on both dyes and gamma-irradiated dyed fabric
Ibrahim, Seham A.; Rizk, Hala F.; Aboul-Magd, Dina S.; Ragab, Ahmed
Dyes and Pigments 193 (2021109504 doi
 
Bisquinolinium-fluorescein conjugates as specific fluorescence probes of c-myc Pu22 G-quadruplex and their bioimaging and anticancer activities
Li, Jun-Hui; Ma, Tian-Zhu; Fu, Jia-Luo; Huang, Jun-Tao; Zhang, Meng-Jia; You, Pei-Dan; Zhou, Chun-Qiong
Dyes and Pigments (2021109304 doi
 
Probing the interaction mechanism between Direct Red 80 and Human serum albumin: studies at the molecular level
Song, Yan; Shi, Yuzhi; Zhang, Kejia
E3S Web Conf. 245 (2021doi
 
The androgen receptor depends on ligand-binding domain dimerization for transcriptional activation
El Kharraz, Sarah; Dubois, Vanessa; van Royen, Martin E.; Houtsmuller, Adriaan B.; Pavlova, Ekatarina; Atanassova, Nina; Nguyen, Tien; Voet, Arnout; Eerlings, Roy; Handle, Florian; Prekovic, Stefan; Smeets, Elien; Moris, Lisa; Devlies, Wout; Ohlsson, Claes; Poutanen, Matti; Verstrepen, Kevin J.; Carmeliet, Geert; Launonen, Kaisa-Mari; Helminen, Laura; Palvimo, Jorma J.; Libert, Claude; Vanderschueren, Dirk; Helsen, Christine; Claessens, Frank
EMBO reports n/a (n/a) (2021e52764 doi
 
Rapamycin antagonizes cadmium-induced breast cancer cell proliferation and metastasis through directly modulating ACSS2
Liang, Yidan; Yi, Lai; Deng, Ping; Wang, Liting; Yue, Yang; Wang, Hui; Tian, Li; Xie, Jia; Chen, Mengyan; Luo, Yan; Yu, Zhengping; Pi, Huifeng; Zhou, Zhou
Ecotoxicology and Environmental Safety 224 (2021112626 doi
 
An adjusted 3D-QSAR model for the combined activity of fluoroquinolones photodegradation and microbial degradation assisted by dynamic simulation and its application in molecular modification
Zhang, Wenhui; Gu, Wenwen; Sun, Ruihao; Zhou, Mengying; Han, Zhenzhen; Li, Yu
Ecotoxicology and Environmental Safety 212 (2021111973 doi
 
Improvement of α-amylase to the metabolism adaptions of soil bacteria against PFOS exposure
Zheng, Tongtong; Li, Jie; Liu, Chunguang
Ecotoxicology and Environmental Safety 208 (2021111770 doi
 
Computer-aided design of some quinazoline analogues as epidermal growth factor receptor inhibitors
Ibrahim, Muhammad Tukur; Uzairu, Adamu; Shallangwa, Gideon Adamu; Uba, Sani
Egyptian Journal of Medical Human Genetics 22 (1) (202162 doi
 
Cryo-EM structure of Mycobacterium tuberculosis 50S ribosomal subunit bound with clarithromycin reveals dynamic and specific interactions with macrolides
Zhang, Wen; Li, ZhiFei; Sun, Yufan; Cui, Peng; Liang, Jianhua; Xing, Qinghe; Wu, Jing; Xu, Yanhui; Zhang, Wenhong; Zhang, Ying; He, Lin; Gao, Ning
Emerging Microbes & Infections (20211-46 doi
 
IMB-XMA0038, a new inhibitor targeting aspartate-semialdehyde dehydrogenase of Mycobacterium tuberculosis
Wang, Xiao; Yang, Ruifang; Liu, Sihan; Guan, Yan; Xiao, Chunling; Li, Chuanyou; Meng, Jianzhou; Pang, Yu; Liu, Yishuang
Emerging Microbes & Infections (20211-28 doi
 
An in silico approach to target RNA-dependent RNA polymerase of COVID-19 with naturally occurring phytochemicals
Mahrosh, Hafiza Salaha; Mustafa, Ghulam
Environment, Development and Sustainability (2021doi
 
Transcriptome and in silico approaches provide new insights into the mechanism of male reproductive toxicity induced by chronic exposure to DEHP
Ma, Yan-Bo; Manzoor, Rakia; Jia, Pan-Pan; Bian, Wan-Ping; Hamid, Naima; Xie, Zhuo-Yuan; Pei, De-Sheng
Environmental Pollution 289 (2021117944 doi
 
Probing the biological toxicity of pyrene to the earthworm Eisenia fetida and the toxicity pathways of oxidative damage: A systematic study at the animal and molecular levels
Sun, Ning; Liu, Qiang; Wang, Jinhu; He, Falin; Jing, Mingyang; Chu, Shanshan; Zong, Wansong; Liu, Rutao; Gao, Canzhu
Environmental Pollution 289 (2021117936 doi
 
Olfactory perception of herbicide butachlor by GOBP2 elicits ecdysone biosynthesis and detoxification enzyme responsible for chlorpyrifos tolerance in Spodoptera litura
Sun, Zhongxiang; Wang, Rumeng; Du, Yifei; Gao, Binyuan; Gui, Furong; Lu, Kai
Environmental Pollution (2021117409 doi
 
Soil acidification enhancing the growth and metabolism inhibition of PFOS and Cr(VI) to bacteria involving oxidative stress and cell permeability
Li, Jie; Zheng, Tongtong; Liu, Chunguang
Environmental Pollution (2021116650 doi
 
Comprehensive Interrogation on Acetylcholinesterase Inhibition by Ionic Liquids Using Machine Learning and Molecular Modeling
Yan, Jiachen; Yan, Xiliang; Hu, Song; Zhu, Hao; Yan, Bing
Environmental Science & Technology (2021doi
 
In-silico screening of naturally derived phytochemicals against SARS-CoV Main protease
Mostafa, Islam; Mohamed, Nashwa Hashem; Mohamed, Basant; Almeer, Rafa; Abulmeaty, Mahmoud M. A.; Bungau, Simona G.; El-Shazly, Assem Mohamed; Yahya, Galal
Environmental Science and Pollution Research (2021doi
 
Pharmacological implications of ipriflavone against environmental metal–induced neurodegeneration and dementia in rats
Hussien, Hend M.; Ghareeb, Doaa A.; Ahmed, Hany E. A.; Hafez, Hani S.; Saleh, Samar R.
Environmental Science and Pollution Research (2021doi
 
Research on the discrepant inhibition mechanism of microcystin-LR disinfectant by-products target to protein phosphatase 1
Hu, Zhengxin; Wang, Xiaoning; Zhang, Shuhan; Zong, Wansong
Environmental Science and Pollution Research (2021doi
 
Response and tolerance ability of Chlorella vulgaris to cadmium pollution stress
Geng, Weiwei; Xiao, Xinfeng; Zhang, Linlin; Ni, Weiming; Li, Na; Li, Yanjun
Environmental Technology (20211-11 doi
 
Recognition and binding of FEZ-1 from Legionella with penicillin V and cefoxitin by fluorescence spectra in combination with molecular dynamics simulation
Dong, Xiaoting; Xue, Pengli; Ma, Xian; Bai, Yifan; Shi, Penghui; Bian, Liujiao
Enzyme and Microbial Technology (2021109819 doi
 
A comprehensive characterization of novel CYP-BM3 homolog (CYP-BA) from Bacillus aryabhattai
Bhattacharya, Sourya; Nautiyal, Abhilek K.; Bhattacharya, Rajanya; Padhi, Aditya K.; Junghare, Vivek; Bhambri, Muskaan; Dasgupta, Diptarka; Zhang, Kam Y. J.; Ghosh, Debasish; Hazra, Saugata
Enzyme and Microbial Technology (2021109806 doi
 
A novel Angiotensin-I-converting enzyme (ACE) inhibitory peptide IAF (Ile-Ala-Phe) from pumpkin seed proteins: in silico screening, inhibitory activity, and molecular mechanisms
Liang, Fuqiang; Shi, Yumeng; Shi, Jiayi; Zhang, Tai; Zhang, Ran
European Food Research and Technology (2021doi
 
Neuraminidase 1 is a driver of experimental cardiac hypertrophy
Chen, Qian-Qian; Ma, Gaoxiang; Liu, Jin-Feng; Cai, Yuan-Yuan; Zhang, Jun-Yuan; Wei, Ting-Ting; Pan, An; Jiang, Shujun; Xiao, Yibei; Xiao, Pingxi; Song, Jiangping; Li, Ping; Zhang, Lei; Qi, Lian-Wen
European Heart Journal (2021doi
 
N'-(Pyridin-3-ylmethylene)benzenesulfonohydrazide: Crystal structure, DFT, Hirshfeld surface and in silico anticancer studies
Ozochukwu, Ifeyinwa Stella; Okpareke, Obinna Chibueze; Izuogu, David Chukwuma; Ibezim, Akachukwu; Ujam, Oguejiofo Theophilus; Asegbeloyin, Jonnie Niyi
European Journal of Chemistry 12 (2021doi
 
Co-existence of Alport syndrome and C3 glomerulonephritis in a proband with family history
Ding, Yin; Tang, Xuanli; Du, Yuanyuan; Chen, Hongyu; Yu, Dongrong; Zhu, Bin; Yuan, Bohan
European Journal of Medical Research 26 (1) (202171 doi
 
Investigation of the anti-inflammatory and analgesic activities of promising pyrazole derivative
Bekhit, Adnan A.; Nasrall, Sherry N.; El-Agroudy, Eman J.; Hamouda, Nahla; El-Fattah, Ahmed Abd; Bekhit, Salma A.; Amagase, Kikuko; Ibrahim, Tamer M.
European Journal of Pharmaceutical Sciences (2021106080 doi
 
Peptide Conjugates of 18β-Glycyrrhetinic Acid as Potent Inhibitors of α-Glucosidase and AGEs-Induced Oxidation
Khan, Sadiq Noor; Shaheen, Farzana; Aleem, Umair; Sheikh, Sumbla Farooq; Tamfu, Alfred Ngenge; Ashraf, Sajda; Ul-Haq, Zaheer; Ullah, Saeed; Wahab, Atia-tul; Choudhary, M. Iqbal; Jahan, Humera
European Journal of Pharmaceutical Sciences (2021106045 doi
 
Importance of glutamine 189 flexibility in SARS-CoV-2 main protease: Lesson learned from in silico virtual screening of ChEMBL database and molecular dynamics
Said, Mohamed A.; Albohy, Amgad; Abdelrahman, Mohamed A.; Ibrahim, Hany S.
European Journal of Pharmaceutical Sciences 160 (2021105744 doi
 
A potential anticancer dihydropyrimidine derivative and its protein binding mechanism by multispectroscopic, molecular docking and molecular dynamic simulation along with its in-silico toxicity and metabolic profile
Wani, Tanveer A.; Alsaif, Nawaf; Alanazi, Mohammed M.; Bakheit, Ahmed H.; Zargar, Seema; Bhat, Mashooq A.
European Journal of Pharmaceutical Sciences 158 (2021105686 doi
 
Mechanistic evaluation of a novel cyclohexanone derivative’s functionality against nociception and inflammation: an in-vitro, in-vivo and in-silico approach
Khan, Jawad; Ali, Gowhar; Rashid, Umer; Khan, Rasool; Jan, Muhammad Saeed; Ullah, Rahim; Ahmad, Sajjad; Abbasi, Sumra Wajid; Khan Khalil, Atif Ali; Sewell, Robert D. E.
European Journal of Pharmacology (2021174091 doi
 
New cytochrome b haplotypes, harboring L299F or N256S + L299F substitutions, were found in azoxystrobin-resistant Puccinia horiana, the causal agent of chrysanthemum white rust
Matsuzaki, Yuichi; Harada, Toshiyuki; Iwahashi, Fukumatsu
European Journal of Plant Pathology (2021doi
 
Integrative Bioinformatics Study of Tangeretin Potential Targets for Preventing Metastatic Breast Cancer
Hermawan, Adam; Putri, Herwandhani; Hanif, Naufa; Ikawati, Muthi
Evidence-Based Complementary and Alternative Medicine 2021 (20212234554 doi
 
Tyrosinase Inhibitors from the Stems of Streblus Ilicifolius
Nguyen, Nhan T.; Dang, Phu H.; Nguyen, Hai X.; Do, Truong N. V.; Le, Tho H.; Le, Tuyen Q. H.; Nguyen, Mai T. T.
Evidence-Based Complementary and Alternative Medicine 2021 (20215561176 doi
 
Phytochemicals of Rhus spp. as Potential Inhibitors of the SARS-CoV-2 Main Protease: Molecular Docking and Drug-Likeness Study
Sherif, Yousery E.; Gabr, Sami A.; Hosny, Nasser M.; Alghadir, Ahmad H.; Alansari, Rayan
Evidence-Based Complementary and Alternative Medicine 2021 (20218814890 doi
 
Diarylalkanoids as Potent Tyrosinase Inhibitors from the Stems of Semecarpus caudata
Dang, Phu H.; Le, Tho H.; Do, Truong N. V.; Nguyen, Hai X.; Nguyen, Mai T. T.; Nguyen, Nhan T.
Evidence-Based Complementary and Alternative Medicine 2021 (20218872920 doi
 
Discovery of hydroxytyrosol as thioredoxin reductase 1 inhibitor to induce apoptosis and G1/S cell cycle arrest in human colorectal cancer cells via ROS generation
Zhang, Sheng-Peng; Zhou, Ji; Fan, Qing-Zhu; Lv, Xiao-Mei; Wang, Tian; Wang, Fan; Chen, Yang; Hong, Sen-Yan; Liu, Xiao-Ping; Xu, Bing-Song; Hu, Lei; Zhang, Chao; Zhang, Ye-Ming
Exp Ther Med 22 (2) (2021829 doi
 
Confronting the threat of SARS‑CoV‑2: Realities, challenges and therapeutic strategies (Review)
Wang, Ruixue; Luo, Xiaoshan; Liu, Fang; Luo, Shuhong
Exp Ther Med 21 (2) (2021155 doi
 
Guided structure-based ligand identification and design via artificial intelligence modeling
Di Filippo, Juan I.; Cavasotto, Claudio N.
Expert Opinion on Drug Discovery (20211-8 doi
 
Computational Representations of Protein-ligand Interfaces for Structure-based Virtual Screening
Qin, Tong; Zhu, Zihao; Wang, Xiang Simon; Xia, Jie; Wu, Song
Expert Opinion on Drug Discovery (2021null-null doi
 
High-throughput PBTK models for in vitro to in vivo extrapolation
Breen, Miyuki; Ring, Caroline L.; Kreutz, Anna; Goldsmith, Michael-Rock; Wambaugh, John F.
Expert Opinion on Drug Metabolism & Toxicology (2021null-null doi
 
Phosphatidylinositol 3-kinase (PI3K) inhibitors: a recent update on inhibitor design and clinical trials (2016-2020)
Sabbah, Dima A.; Hajjo, Rima; Bardaweel, Sanaa K.; Zhong, Haizhen A.
Expert Opinion on Therapeutic Patents (2021null-null doi
 
Virtual screening of curcumin analogues as DYRK2 inhibitor: Pharmacophore analysis, molecular docking and dynamics, and ADME prediction
Aman, L. O.; Kartasasmita, R. E.; Tjahjono, D. H.
F1000Research 10 (2021394 doi
 
An efficient method based on inhibitor-enzyme complex to screen an active compound against lipase from Toona sinensis
Wang, Yunxiao; Wang, Jifeng; Wang, Shunxin; Cao, Zengyuan; Gu, Dongyu; Wang, Yi; Tian, Jing; Yang, Yi
Food & Function (2021doi
 
Various machine learning approaches coupled with molecule simulation in the screening of natural compounds with xanthine oxidase inhibitory activity
Zhou, Qian; Yin, Jia-Yi; Liang, Wei-Yue; Chen, Dong-Mei; Yuan, Qing; Feng, Bao-long; Zhang, Ying-Hua; Wang, Yu-Tang
Food & Function (2021doi
 
Isolation of Balenine from Opah (Lampris megalopsis) Muscle and Comparison of Antioxidant and Iron-chelating Activities with Other Major Imidazole Dipeptides
Ishihara, Kenji; Watanabe, Ryuichi; Kato, Tomomi; Seko, Takuya; Matsuda, Takashi; Omura, Yuji; Shigemura, Yasutaka; Kawabata, Yasunosuke; Maegawa, Takahiro
Food Chemistry (2021130343 doi
 
Isolation and identification of novel antibacterial peptides produced by Lactobacillus fermentum SHY10 in Chinese pickles
Song, Jiajia; Peng, Shudong; Yang, Jing; Zhou, Fang; Suo, Huayi
Food Chemistry (2021129097 doi
 
Peptides derived from the gastrointestinal digestion of amaranth 11S globulin: structure and antioxidant functionality
García Fillería, Susan; Estefania Nardo, Agustina; Paulino, Margot; Tironi, Valeria
Food Chemistry: Molecular Sciences (2021100053 doi
 
Prenylated (iso)flavonoids as antifungal agents against the food spoiler Zygosaccharomyces parabailii
Kalli, Sylvia; Araya-Cloutier, Carla; Chapman, John; Sanders, Jan-Willem; Vincken, Jean-Paul
Food Control 132 (2022108434 doi
 
Single-chain variable fragment antibody-based ic-ELISA for rapid detection of macrolides in porcine muscle and computational simulation of its interaction mechanism
Li, Long; Wang, Xiaoqing; Hou, Ren; Wang, Yulian; Wang, Xu; Xie, Changqing; Chen, Yushuang; Wu, Shuangmin; Peng, Dapeng
Food Control (2021108571 doi
 
Molecular Docking and Dynamics Simulation Revealed the Potential Inhibitory Activity of ACEIs Against SARS-CoV-2 Targeting the hACE2 Receptor
Al-Karmalawy, Ahmed A.; Dahab, Mohammed A.; Metwaly, Ahmed M.; Elhady, Sameh S.; Elkaeed, Eslam B.; Eissa, Ibrahim H.; Darwish, Khaled M.
Frontiers in Chemistry 9 (2021227 doi
 
Case Report: Novel SAVI-Causing Variants in STING1 Expand the Clinical Disease Spectrum and Suggest a Refined Model of STING Activation
Lin, Bin; Torreggiani, Sofia; Kahle, Dana; Rumsey, Dax G.; Wright, Benjamin L.; Montes-Cano, Marco A.; Silveira, Laura Fernandez; Alehashemi, Sara; Mitchell, Jacob; Aue, Alexander G.; Ji, Zheng; Jin, Tengchuan; de Jesus, Adriana A.; Goldbach-Mansky, Raphaela
Frontiers in Immunology 12 (2021795 doi
 
AOA-2 Derivatives as Outer Membrane Protein A Inhibitors for Treatment of Gram-Negative Bacilli Infections
Ayerbe-Algaba, Rafael; Bayó, Nuria; Verdú, Ester; Parra-Millán, Raquel; Seco, Jesús; Teixidó, Meritxell; Pachón, Jerónimo; Giralt, Ernest; Smani, Younes
Frontiers in Microbiology 12 (2021203 doi
 
Elucidating the Interactions Between Heparin/Heparan Sulfate and SARS-CoV-2-Related Proteins—An Important Strategy for Developing Novel Therapeutics for the COVID-19 Pandemic
Yu, Mingjia; Zhang, Tianji; Zhang, Wei; Sun, Qianyun; Li, Hongmei; Li, Jin-ping
Frontiers in Molecular Biosciences 7 (2021628551 doi
 
Structural and Biophysical Investigation of the Key Hotspots on the Surface of Epstein–Barr Nuclear Antigen 1 Essential for DNA Recognition and Pathogenesis
Hashmi, Huma Farooque; Waseem, Muhammad; Ali, Syed Shujait; Hussain, Zahid; Chen, Kaoshan
Frontiers in Molecular Biosciences 8 (2021610 doi
 
De novo Design of G Protein-Coupled Receptor 40 Peptide Agonists for Type 2 Diabetes Mellitus Based on Artificial Intelligence and Site-Directed Mutagenesis
Chen, Xu; Chen, Zhidong; Xu, Daiyun; Lyu, Yonghui; Li, Yongxiao; Li, Shengbin; Wang, Junqing; Wang, Zhe
Frontiers in bioengineering and biotechnology 9 (2021694100-694100 doi
 
Cytotoxicity, Antimicrobial, and In Silico Studies of Secondary Metabolites From Aspergillus sp. Isolated From Tecoma stans (L.) Juss. Ex Kunth Leaves
Elsayed, Heba E.; Kamel, Reem A.; Ibrahim, Reham R.; Abdel-Razek, Ahmed S.; Shaaban, Mohamed A.; Frese, Marcel; Sewald, Norbert; Ebrahim, Hassan Y.; Moharram, Fatma A.
Frontiers in chemistry 9 (2021760083-760083 doi
 
Case Report: 7-Ethyl-10-Hydroxycamptothecin, a DNA Topoisomerase I Inhibitor, Performs BRD4 Inhibitory Activity and Inhibits Human Leukemic Cell Growth
Wang, Airong; Li, Lingling; Li, Mengya; Wang, Shujuan; Wang, Chong
Frontiers in pharmacology 12 (2021664176-664176 doi
 
Machine learning-based solubility prediction and methodology evaluation of active pharmaceutical ingredients in industrial crystallization
Ma, Yiming; Gao, Zhenguo; Shi, Peng; Chen, Mingyang; Wu, Songgu; Yang, Chao; Wang, Jingkang; Cheng, Jingcai; Gong, Junbo
Frontiers of Chemical Science and Engineering (2021doi
 
In vitro inhibition and molecular docking of a new ciprofloxacin chalcone against SARS-CoV-2 main protease
Alaaeldin, Rania; Mustafa, Muhamad; Abuo-Rahma, Gamal El-Din A.; Fathy, Moustafa
Fundamental & Clinical Pharmacology n/a (n/a) (2021doi
 
Computational insight to design new potential hepatitis C virus NS5B polymerase inhibitors with drug-likeness and pharmacokinetic ADMET parameters predictions
Ejeh, Stephen; Uzairu, Adamu; Shallangwa, Gideon A.; Abechi, Stephen E.
Future Journal of Pharmaceutical Sciences 7 (1) (2021219 doi
 
Selective estrogen receptor modulators against Gram-positive and Gram-negative bacteria: an experimental study
Garg, Aakriti; Singh, Arti; Kumar, Anoop
Future Microbiology (2021doi
 
In silico study of potential anti-SARS cell entry phytoligands from Phlomis aurea: a promising avenue for prophylaxis
Khattab, Amira R.; Teleb, Mohamed; Kamel, Mohamed S.
Future Virology (2021doi
 
Scouting the receptor-binding domain of SARS coronavirus 2: a comprehensive immunoinformatics inquisition
Rehman, Zaira; Fahim, Ammad; Bhatti, Muhammad Faraz
Future Virology (2021doi
 
Potential anti-COVID-19 activity of Egyptian propolis using computational modeling
H Elwakil, Bassma; Shaaban, Marwa M.; Bekhit, Adnan A.; El-Naggar, Moustafa Y.; Olama, Zakia A.
Future Virology (2021doi
 
oMolecular Profiling of Ginsenoside Metabolites to Identify Estrogen Receptor Alpha Activity
Kikegawa, Mami; Nakajima, Azusa; Yu, Jing; Asai, Masashi; Uesawa, Yoshihiro; Sone, Hideko
Gene (2021146108 doi
 
Biological Regulatory Network (BRN) Analysis and Molecular Docking Simulations to Probe the Modulation of IP3R Mediated Ca2+ Signaling in Cancer
Ismatullah, Humaira; Jabeen, Ishrat; Saeed, Muhammad T.
Genes 12 (1) (2021doi
 
Expanding the Clinical and Molecular Spectrum of HARS2-Perrault Syndrome: Identification of a Novel Homozygous Missense Variant in the HARS2 gene
Souissi, Amal; Ben Said, Mariem; Frikha, Fakher; Elloumi, Ines; Masmoudi, Saber; Megarbane, Andre
Genetic Testing and Molecular Biomarkers 25 (8) (2021528-539 doi
 
Prediction and interpretation of rare missense variant in OTOG associated with hearing loss
Askari, Masomeh; Moradi, Zahra; Mohammadi, Mahsa; Lagzian, Milad; Asgharzade, Samira
Genomics (2021doi
 
Identification and characterization of invertase family genes reveal their roles in vacuolar sucrose metabolism during Pyrus bretschneideri Rehd. fruit development
Zhang, Suling; Zhang, Zhen; Sun, Xun; Liu, Zhiqiang; Ma, Min; Fan, Jinbu; Luo, Weiqi; Wang, Libin; Zhang, Shaoling
Genomics 113 (3) (20211087-1097 doi
 
In vitro and in silico characterization of alkaline serine protease from Bacillus subtilis D9 recovered from Saudi Arabia
Mahmoud, Amal; Kotb, Essam; Alqosaibi, Amany I.; Al-Karmalawy, Ahmed A.; Al-Dhuayan, Ibtesam S.; Alabkari, Hameedah
Heliyon 7 (10) (2021e08148 doi
 
Telaprevir is a potential drug for repurposing against SARS-CoV-2: computational and in vitro studies
Mahmoud, Amal; Mostafa, Ahmed; Al-Karmalawy, Ahmed A.; Zidan, Ahmad; Abulkhair, Hamada S.; Mahmoud, Sara H.; Shehata, Mahmoud; Elhefnawi, Mahmoud M.; Ali, Mohamed A.
Heliyon 7 (9) (2021e07962 doi
 
QSAR, molecular docking and ADMET properties in silico studies of novel 4,5,6,7-tetrahydrobenzo[D]-thiazol-2-Yl derivatives derived from dimedone as potent anti-tumor agents through inhibition of C-Met receptor tyrosine kinase
Daoui, Ossama; Elkhattabi, Souad; Chtita, Samir; Elkhalabi, Rachida; Zgou, Hsaine; Benjelloun, Adil Touimi
Heliyon 7 (7) (2021e07463 doi
 
The use of minimal topological differences to inspire the design of novel tetrahydroisoquinoline analogues with antimalarial activity
Ngo Hanna, Joelleinsert; Nziko, Vincent de Paul N.; Ntie-Kang, Fidele; Mbah, James A.; Toze, Flavien A. A.
Heliyon 7 (5) (2021e07032 doi
 
Synthesis, structural characterization, and DFT studies of anti-cancer drug N-(2-Aminophenyl)-2-(4-bromophenoxy)acetamide
Chandana, S. N.; Al-Ostoot, Fares Hezam; Eissa Mohammed, Yasser Hussein; Al-Ramadneh, Tareq N.; Akhileshwari, P.; Khanum, Shaukath Ara; Sridhar, M. A.; Lakshminarayana, B. N.
Heliyon 7 (3) (2021e06464 doi
 
TRPM7 N-terminal region forms complexes with calcium binding proteins CaM and S100A1
Bousova, Kristyna; Zouharova, Monika; Herman, Petr; Vetyskova, Veronika; Jiraskova, Katerina; Vondrasek, Jiri
Heliyon (2021doi
 
In vitro evaluation of estrogenic, antiestrogenic and antitumor effects of amentoflavone
Aliyev, A. T.; Ozcan-Sezer, S.; Akdemir, A.; Gurer-Orhan, H.
Human & Experimental Toxicology (20210960327121999454 doi
 
Loss-of-function missense variant of AKAP4 induced male infertility through reduced interaction with QRICH2 during sperm flagella development
Zhang, Guohui; Li, Dongyan; Tu, Chaofeng; Meng, Lanlan; Tan, Yueqiu; Ji, Zhiliang; Cheng, Jiao; Lu, Guangxiu; Lin, Ge; Zhang, Huan; Sun, Jinpeng; Wang, Mingwei; Du, Juan; Xu, Wenming
Human Molecular Genetics (2021doi
 
Effect of the traditional Chinese medicine Pinggan-Qianyang decoction on SIRT1–PTEN signaling in vascular aging in spontaneously hypertensive rats
Cui, Zhang; Jiamei, Yao; Yushu, Yang; Xia, Fang; Haiyan, Yang; Zhang, Dan; Qiong, Chen; Guangwei, Zhong
Hypertension Research (2021doi
 
Application of the Docking Protocol  Optimization for Inhibitors of IGF-1R and IR and Understanding them through Artificial Intelligence and Bibliography
Pasha, Mustafa Kamal; Munawar, Khurram; Qureshi, Asma Talib
I. J. Education and Management Engineering 4 (20211-11 doi
 
Structure based virtual screening of natural product molecules as glycosidase inhibitors
Moorthy, N. S. Hari Narayana; Brás, Natércia F.; Ramos, Maria J.; Fernandes, Pedro A.
In Silico Pharmacology 9 (1) (202156 doi
 
Evaluation of certain medicinal plants compounds as new potential inhibitors of novel corona virus (COVID-19) using molecular docking analysis
Alrasheid, Ayat Ahmed; Babiker, Mazin Yousif; Awad, Talal Ahmed
In Silico Pharmacology 9 (1) (202110 doi
 
In silico binding analysis of lutein and rosmarinic acid against envelope domain III protein of dengue virus
Panchal, Ritesh; Bapat, Sanket; Mukherjee, Sandeepan; Chowdhary, Abhay
Indian Journal of Pharmacology 53 (6) (2021471-479 doi
 
Impingement Dynamics of Jets in a Confined Impinging Jet Reactor
Pal, Sayan; Madane, Ketan; Mane, Mayur; Kulkarni, Amol A.
Industrial & Engineering Chemistry Research (2021doi
 
Therapeutic target identification via differential genome analysis of antibiotic resistant Shigella sonnei and inhibitor evaluation against a selected drug target
Basharat, Zarrin; Jahanzaib, Muhammad; Rahman, Noor
Infection, Genetics and Evolution 94 (2021105004 doi
 
Tuning Cyclometalated Gold(III) for Cysteine Arylation and Ligand-Directed Bioconjugation
Gukathasan, Sailajah; Parkin, Sean; Black, Esther P.; Awuah, Samuel G.
Inorganic Chemistry (2021doi
 
Integrated approaches to characterize the systems formed by vanadium with proteins and enzymes
Sciortino, Giuseppe; Maréchal, Jean-Didier; Garribba, Eugenio
Inorganic Chemistry Frontiers (2021doi
 
Ni(II), Cu(II) and Zn(II) Complexes with 1-Trifluoroethoxyl-2,9,10-trimethoxy-7-oxoaporphine Ligand Simultaneously Target Microtubule and Mitochondria for Cancer Therapy
Lan-Shan, Liao; Chen, Yin; Mo, Zu-Yu; Hou, Cheng; Su, Gui-Fa; Liang, Hong; Chen, Zhen-Feng
Inorganic Chemistry Frontiers (2021doi
 
Copper(II) complexes based on 1,3,4-thiadiazolethiosemicarbazone NNS donor ligands: synthesis, molecular structure, DNA binding and in silico molecular docking approach
Alkhatib, Fatmah M.; Farghaly, Thoraya A.; Harras, Marwa F.; El-Ghamry, Hoda A.
Inorganic and Nano-Metal Chemistry (20211-12 doi
 
Computational Study of Copper Binding to DAHK peptide
Milner, Amelia; Alshammari, Nadiyah; Platts, James A.
Inorganica Chimica Acta (2021120589 doi
 
A novel anthraquinone‑quinazoline hybrid 7B blocks breast cancer metastasis and EMT via targeting EGFR and Rac1
Kang, Jiankang; Zhong, Yanping; Tian, Wei; Li, Junying; Li, Xinxiao; Zhai, Lina; Hou, Huaxin; Li, Danrong
Int J Oncol 58 (5) (202119 doi
 
Development of a Protocol for Virtual Screening of PPARγ Weak Partial Agonists and Their Metabolites: Case Study on Naturally-derived Oleanane Triterpenoids
Al Sharif, Merilin; Alov, Petko; Vitcheva, Vessela; Diukendjieva, Antonia; Aluani, Denitsa; Tzankova, Virginia; Pajeva, Ilza
Int. J. Bioautomation 25 (2021117-132 doi
 
Hyaluronic Acid Conjugated Metformin-Phospholipid Sonocomplex: A Biphasic Complexation Approach to Correct Hypoxic Tumour Microenvironment
Farag, Michael M; Abd El Malak, Nevine S; Yehia, Soad A; Ahmed, Mohammed A
Int. J. Nanomedicine 16 (20211005-1019 doi
 
Mannose-modified liposome designed for epitope peptide drug delivery in cancer immunotherapy
Yu, Jiankun; Wang, Shanshan; Qi, Jing; Yu, Zhaojin; Xian, Yunkai; Liu, Wensi; Wang, Xiangyi; Liu, Chao; Wei, Minjie
International Immunopharmacology 101 (2021108148 doi
 
Paeoniflorin alleviates CFA-induced inflammatory pain by inhibiting TRPV1 and succinate/SUCNR1-HIF-1α/NLPR3 pathway
Ruan, Yonglan; Ling, Jinying; Ye, Fan; Cheng, Nuo; Wu, Fei; Tang, Zongxiang; Cheng, Xiaolan; Liu, Hongquan
International Immunopharmacology (2021108364 doi
 
Attenuation of spatial memory in 5xFAD mice by targeting cholinesterases, oxidative stress and inflammatory signaling using 2-(hydroxyl-(2-nitrophenyl)methyl)cyclopentanone
Ullah, Rahim; Ali, Gowhar; Subhan, Fazal; Khan, Ajmal; Ahsan Halim, Sobia; Naveed, Muhammad; Kalsoom, Saima; Al-Harrasi, Ahmed
International Immunopharmacology 100 (2021108083 doi
 
Nifuroxazide mitigates cholestatic liver injury by synergistic inhibition of Il-6/Β-catenin signaling and enhancement of BSEP and MDRP2 expression
Nazmy, Entsar A.; Helal, Manar G.; Said, Eman
International Immunopharmacology 99 (2021107931 doi
 
Evaluation of oxidant and intracellular anti-oxidant activity in rheumatoid arthritis patients: In vivo and in silico studies
Oğul, Yasemin; Gür, Fatma; Cengiz, Mustafa; Gür, Bahri; Sarı, Refik Ali; Kızıltunç, Ahmet
International Immunopharmacology 97 (2021107654 doi
 
Identification of a Novel Cis-Acting Regulator of HIV-1 Genome Packaging
Sakuragi, Sayuri; Kotani, Osamu; Yokoyama, Masaru; Shioda, Tatsuo; Sato, Hironori; Sakuragi, Jun-ichi
International Journal of Molecular Sciences 22 (7) (2021doi
 
Design and Synthesis of Novel Imidazole Derivatives Possessing Triazole Pharmacophore with Potent Anticancer Activity, and In Silico ADMET with GSK-3β Molecular Docking Investigations
Al-blewi, Fawzia; Shaikh, Salma A.; Naqvi, Arshi; Aljohani, Faizah; Aouad, Mohamed R.; Ihmaid, Saleh; Rezki, Nadjet
International Journal of Molecular Sciences 22 (3) (2021doi
 
Discovery of a Bradykinin B2 Partial Agonist Profile of Raloxifene in a Drug Repurposing Campaign
Gomez-Gutierrez, Patricia; Perez, Juan J.
International Journal of Molecular Sciences 22 (1) (2021doi
 
Neuroprotective Effect of 1,4-Naphthoquinones in an In Vitro Model of Paraquat and 6-OHDA-Induced Neurotoxicity
Menchinskaya, Ekaterina; Chingizova, Ekaterina; Pislyagin, Evgeny; Likhatskaya, Galina; Sabutski, Yuri; Pelageev, Dmitry; Polonik, Sergei; Aminin, Dmitry
International Journal of Molecular Sciences 22 (18) (2021doi
 
Synthesis and Biological Evaluation of Oleanolic Acid Derivatives as Selective Vascular Endothelial Growth Factor Promoter i-Motif Ligands
Zeng, Huang; Kang, Shuangshuang; Zhang, Yu; Liu, Ke; Yu, Qian; Li, Ding; An, Lin-Kun
International Journal of Molecular Sciences 22 (4) (2021doi
 
Development of Novel Inhibitors Targeting the D-Box of the DNA Binding Domain of Androgen Receptor
Radaeva, Mariia; Ban, Fuqiang; Zhang, Fan; LeBlanc, Eric; Lallous, Nada; Rennie, Paul S.; Gleave, Martin E.; Cherkasov, Artem
International Journal of Molecular Sciences 22 (5) (2021doi
 
Pseudopeptide Amyloid Aggregation Inhibitors: In Silico, Single Molecule and Cell Viability Studies
Robinson, Morgan; Lou, Jennifer; Mehrazma, Banafsheh; Rauk, Arvi; Beazely, Michael; Leonenko, Zoya
International Journal of Molecular Sciences 22 (3) (2021doi
 
Secondary Metabolic Profile as a Tool for Distinction and Characterization of Cultivars of Black Pepper (Piper nigrum L.) Cultivated in Pará State, Brazil
Barata, Luccas M.; Andrade, Eloísa H.; Ramos, Alessandra R.; de Lemos, Oriel F.; Setzer, William N.; Byler, Kendall G.; Maia, José Guilherme S.; da Silva, Joyce Kelly R.
International Journal of Molecular Sciences 22 (2) (2021doi
 
A Holistic Evolutionary and 3D Pharmacophore Modelling Study Provides Insights into the Metabolism, Function, and Substrate Selectivity of the Human Monocarboxylate Transporter 4 (hMCT4)
Papakonstantinou, Eleni; Vlachakis, Dimitrios; Thireou, Trias; Vlachoyiannopoulos, Panayiotis G.; Eliopoulos, Elias
International Journal of Molecular Sciences 22 (6) (2021doi
 
A New Family of Benzo[h]Chromene Based Azo Dye: Synthesis, In-Silico and DFT Studies with In Vitro Antimicrobial and Antiproliferative Assessment
Abd-El-Aziz, Alaa S.; Alsaggaf, Azhaar; Assirey, Eman; Naqvi, Arshi; Okasha, Rawda M.; Afifi, Tarek H.; Hagar, Mohamed
International Journal of Molecular Sciences 22 (6) (2021doi
 
Isoform-Selective NFAT Inhibitor: Potential Usefulness and Development
Kitamura, Noriko; Kaminuma, Osamu
International Journal of Molecular Sciences 22 (5) (2021doi
 
Molecular Determinants of the Kinetic Binding Properties of Antihistamines at the Histamine H1 Receptors
Akimoto, Hayato; Uesawa, Yoshihiro; Hishinuma, Shigeru
International Journal of Molecular Sciences 22 (5) (2021doi
 
Ligand-Induced GPR110 Activation Facilitates Axon Growth after Injury
Kwon, Heungsun; Kevala, Karl; Xin, Hu; Patnaik, Samarjit; Marugan, Juan; Kim, Hee-Yong
International Journal of Molecular Sciences 22 (7) (2021doi
 
Insight into the Binding and Hydrolytic Preferences of hNudt16 Based on Nucleotide Diphosphate Substrates
Chrabąszczewska, Magdalena; Winiewska-Szajewska, Maria; Ostrowska, Natalia; Bojarska, Elżbieta; Stępiński, Janusz; Mancewicz, Łukasz; Łukaszewicz, Maciej; Trylska, Joanna; Taube, Michał; Kozak, Maciej; Darżynkiewicz, Edward; Grzela, Renata
International Journal of Molecular Sciences 22 (20) (2021doi
 
Structure Driven Prediction of Chromatographic Retention Times: Applications to Pharmaceutical Analysis
Szucs, Roman; Brown, Roland; Brunelli, Claudio; Heaton, James C.; Hradski, Jasna
International Journal of Molecular Sciences 22 (8) (2021doi
 
Computational Modulation of the V3 Region of Glycoprotein gp125 of HIV-2
Serra, Patrícia A.; Taveira, Nuno; Guedes, Rita C.
International Journal of Molecular Sciences 22 (4) (2021doi
 
Unveiling the N-Terminal Homodimerization of BCL11B by Hybrid Solvent Replica-Exchange Simulations
Schulig, Lukas; Grabarczyk, Piotr; Geist, Norman; Delin, Martin; Forkel, Hannes; Kulke, Martin; Delcea, Mihaela; Schmidt, Christian A.; Link, Andreas
International Journal of Molecular Sciences 22 (7) (2021doi
 
Computer-assisted screening of mycobacterial growth inhibitors: Exclusion of frequent hitters with the assistance of the multiple target screening method
Kuriki, Kohei; Taira, Junichi; Kuroki, Masato; Sakamoto, Hiroshi; Aoki, Shunsuke
International Journal of Mycobacteriology 10 (3) (2021307-311 doi
 
The Interaction of Possible Anti-AD ASA-NAP Peptide Conjugate with Tubulin: A Theoretical and Experimental Insight
Mocanu, Cosmin Stefan; Drochioiu, Gabi
International Journal of Peptide Research and Therapeutics (2021doi
 
In-Silico Analysis to Identify Potent Quinoline Analogues Against Multi-Targets of SARS-CoV-2
Shahanas, Naisam; Viji, V. S.; Suvanish, Kumar; Nidhin, Sreekumar
International Journal of Quantitative Structure-Property Relationships (IJQSPR) 6 (4) (202125-37 doi
 
Insecticidal activity of nanoemulsions of organophosphorus insecticides against cotton leafworm (Spodoptera littoralis) and molecular docking studies
Badawy, Mohamed E. I.; Abd-Elnabi, Amany D.; Saad, Abdel-Fattah S. A.
International Journal of Tropical Insect Science (2021doi
 
A Novel Small Peptide H-KI20 Inhibits Retinal Neovascularization Through the JNK/ATF2 Signaling Pathway
Wang, Ruonan; Xu, Yi; Niu, Chen; Gao, Xihui; Xu, Xun
Investigative Ophthalmology & Visual Science 62 (1) (202116-16 doi
 
Discovery of a Dual Tubulin and Poly (ADP-Ribose) Polymerase-1 Inhibitor by Structure-Based Pharmacophore Modeling, Virtual Screening, Molecular Docking, and Biological Evaluation
Zheng, Lufeng; Ren, Ren; Sun, Xiaolian; Zou, Yunting; Shi, Yiru; Di, Bin; Niu, Miao-Miao
J Med Chem (2021doi
 
Flavonoidal glycosides and in vitro antioxidant activity of Bignonia binata Thunb.  leaves Family Bignoniaceae and in silico evidence of their potential anti-COVID19 activity
Hamed, Ashraf N.E.; Samy, Mamdouh N.; Mahmoud, Basma K.; Attia, Eman Z.; Ali, Taha F.S.; Afifi, Ahmed H.; Kamel, Mohamed S.
J. Adv. Biomed. & Pharm. Sci. 4 (202198-106
 
Design, Synthesis, Molecular Modeling and Biological Evaluation of Novel 1,5- Diarylpyrazole Carboxamide Derivatives as Antiproliferative Agents
Soltan, Osama M.; Shoman, Mai E.; Abdel-Azzi, Salah A.; Nagaoka, Keita; Narumi, Atsushi; Konno, Hiroyuki; Abdel-Aziz, Mohamed
J. Adv. Biomed. & Pharm. Sci. 4 (2021152-159
 
Immunopotentiation of galangal (Alpinia galanga L.) when  combined with T-cells against metastatic triple-negative breast cancer, MDA-MB 231
Alif, Iffan; Utomo, Rohmad Yudi; Ahlina, Faradiba Nur; Nugraheni, Nadzifa; Hermansyah, Dedy; Putra, Agung; Meiyanto, Edy
J. Appl. Pharm. Sci. 11 (202153-61 doi
 
Isolation of phenolic constituents from Rhododendron yunnanense  flowers as a potent cyclooxygenase-2 and vascular endothelial growth factor receptor-2 inhibitor: Phytochemical and molecular simulation studies
Abdelkader, Mohamed Salaheldin Ahmed; Abdelhamid, Reda Ahmed; Abouelela, Mohamed Ezzat; Rateb, Mostafa Ezzat; Ahmed, Marwa Hassan
J. Appl. Pharm. Sci. 11 (202187-94 doi
 
Fragment molecular orbital based interaction analyses on complexes between SARS-CoV-2 RBD variants and ACE2
Akisawa, Kazuki; Hatada, Ryo; Okuwaki, Koji; Kitahara, Shun; Tachino, Yusuke; Mochizuki, Yuji; Komeiji, Yuto; Tanaka, Shigenori
Japanese Journal of Applied Physics (2021doi
 
Theoretical Investigation of Some Donepezil-based Derivatives as Dual Inhibitors for beta-Amyloid- and Cholinesterase Enzymes
Assia, Meziane; Amina, Ghomri; Salim, Bouchentouf; Mohamed, El-Shazly
Journal Of Biochemical Technology 12 (2) (202148-61 doi
 
Bifunctional iRGD-anti-CD3 enhances antitumor potency of T cells by facilitating tumor infiltration and T-cell activation
Zhou, Shujuan; Meng, Fanyan; Du, Shiyao; Qian, Hanqing; Ding, Naiqing; Sha, Huizi; Zhu, Mei; Yu, Xiaoxiao; Wang, Lifeng; Liu, Baorui; Wei, Jia
Journal for ImmunoTherapy of Cancer 9 (5) (2021e001925 doi
 
Molecular docking studies of α-mangostin, γ-mangostin, and xanthone on peroxisome proliferator-activated receptor gamma diphenyl peptidase-4 enzyme, and aldose reductase enzyme as an antidiabetic drug candidate
Mahmudah, Rifa; atul; Adnyana, I.; Sukandar, Elin
Journal of Advanced Pharmaceutical Technology & Research 12 (2) (2021196-208 doi
 
Identification of Two Myrosinases from a Leclercia adecarboxylata Strain and Investigation of Its Tolerance Mechanism to Glucosinolate Hydrolysate
Tie, Yu; Zhu, Wenyou; Zhang, Chao; Yin, Liguo; Zhang, Yalin; Liu, Linpei; Yuan, Huawei
Journal of Agricultural and Food Chemistry (2021doi
 
Azo-incorporating Increases Inhibitory Activity of Succinate Dehydrogenase
Fu, Wen; Hu, Xinyue; Yuan, Qinglong; Sun, Xujuan; Xu, Zhiping; Zhang, Yang; Cheng, Jiagao; Ye, Yonghao; Li, Zhong; Shao, Xusheng
Journal of Agricultural and Food Chemistry (2021doi
 
Structure and Zeatin Binding of the Peach Allergen Pru p 1
Eidelpes, Reiner; Hofer, Florian; Röck, Manuel; Führer, Sebastian; Kamenik, Anna Sophia; Liedl, Klaus R.; Tollinger, Martin
Journal of Agricultural and Food Chemistry (2021doi
 
Diacerein as a Promising Acyl Donor in Biosynthetic Acetyl-CoA and Glycosyl Esters Mediated by a Multifunctional Maltose O-Acetyltransferase from Escherichia coli
Wang, Xue-Ning; Hong, Li-Li; Kong, Jian-Qiang
Journal of Agricultural and Food Chemistry (2021doi
 
Inhibition of Angiotensin-I Converting Enzyme by Ginsenosides: Structure–Activity Relationships and Inhibitory Mechanism
Ali, Md Yousof; Zaib, Sumera; Jannat, Susoma; Khan, Imtiaz
Journal of Agricultural and Food Chemistry (2021doi
 
Small Differences in SUC Gene Sequences Impact Saccharomyces cerevisiae Invertase Activity and Specificity toward Fructans with Different Chain Lengths
Laurent, Jitka; Aerts, Anouk; Gordon, Jonathan; Gupta, Purvi; Voet, Arnout R. D.; Verstrepen, Kevin J.; Courtin, Christophe M.
Journal of Agricultural and Food Chemistry (2021doi
 
Design, synthesis and antibacterial activity evaluation of pleuromutilin derivatives according to twin drug theory
Liu, Hui-Xian; Cui, Ge; Ma, Dong-Lai; Zhang, Yue; Xue, Fei-Qun
Journal of Asian Natural Products Research (20211-17 doi
 
Human GPR17 missense variants identified in metabolic disease patients have distinct downstream signaling profiles
Conley, Jason M.; Sun, Hongmao; Ayers, Kristin L.; Zhu, Hu; Chen, Rong; Shen, Min; Hall, Matthew D.; Ren, Hongxia
Journal of Biological Chemistry (2021100881 doi
 
Antibody-receptor interactions mediate antibody-dependent cellular cytotoxicity
Sun, Yue; Izadi, Saeed; Callahan, Matthew; Deperalta, Galahad; Wecksler, Aaron T.
Journal of Biological Chemistry (2021100826 doi
 
Discovery of amivantamab (JNJ-61186372), a bispecific antibody targeting EGFR and MET
Neijssen, Joost; Cardoso, Rosa M. F.; Chevalier, Kristen M.; Wiegman, Luus; Valerius, Thomas; Anderson, G. Mark; Moores, Sheri L.; Schuurman, Janine; Parren, Paul W. H. I.; Strohl, William R.; Chiu, Mark L.
Journal of Biological Chemistry (2021100641 doi
 
Discovery of a novel lactate dehydrogenase tetramerization domain using epitope mapping and peptides
Thabault, Léopold; Liberelle, Maxime; Koruza, Katarina; Yildiz, Esra; Joudiou, Nicolas; Messens, Joris; Brisson, Lucie; Wouters, Johan; Sonveaux, Pierre; Frédérick, Raphaël
Journal of Biological Chemistry (2021100422 doi
 
An Outline on Vasicine, its Ethnomedical and Nanoformulation Approach
Kumari, Nidhi; Akhtar, Juber; Ahmad, Mohammad; Badruddeen; Khan, Mohammad Irfan
Journal of Biologically Active Products from Nature 11 (1) (202142-59 doi
 
In a search for potential drug candidates for combating COVID-19: computational study revealed salvianolic acid B as a potential therapeutic targeting 3CLpro and spike proteins
Elmaaty, Ayman Abo; Darwish, Khaled M.; Khattab, Muhammad; Elhady, Sameh S.; Salah, Mohammed; Hamed, Mohammed I. A.; Al‐Karmalawy, Ahmed A.; Saleh, Moustafa M.
Journal of Biomolecular Structure and Dynamics (20211-28 doi
 
Molecular dynamics simulation studies on binding of activator and inhibitor to Munc13-1 C1 in the presence of membrane
You, Youngki; Das, Joydip
Journal of Biomolecular Structure and Dynamics (20211-16 doi
 
Structural basis of constitutive c-Src kinase activity due to R175L and W118A mutations
Gul, Mehreen; Navid, Ahmad; Rashid, Sajid
Journal of Biomolecular Structure and Dynamics (20211-12 doi
 
Structural and functional insight into thiazolidinone derivatives as novel candidates for anticancer drug design: in vitro biological and in-silico strategies
Channar, Pervaiz Ali; Aziz, Mubashir; Ejaz, Syeda Abida; Chaudhry, Gul-e-Saba; Saeed, Amna; Ujan, Rabail; Hasan, Abbas; Ejaz, Syeda Rabia; Saeed, Aamer
Journal of Biomolecular Structure and Dynamics (20211-12 doi
 
Structure- and ligand-based drug design methods for the modeling of antimalarial agents: a review of updates from 2012 onwards
Vyas, Vivek K.; Bhati, Sapna; Patel, Shivani; Ghate, Manjunath
Journal of Biomolecular Structure and Dynamics (20211-26 doi
 
Molecular docking and pharmacophore models to probe binding hypothesis of inhibitors of hypoxia inducible factor-1
Rehman, Zaira; Jabeen, Ishrat; Fahim, Ammad; Bhatti, Attya; John, Peter
Journal of Biomolecular Structure and Dynamics (20211-12 doi
 
Chemical profiling, cytotoxic activities through apoptosis induction in MCF-7 cells and molecular docking of Phyllostachys heterocycla bark nonpolar extract
Abdelhameed, Reda F. A.; Habib, Eman S.; Ibrahim, Ahmed K.; Yamada, Koji; Abdel-Kader, Maged S.; Ibrahim, Amany K.; Ahmed, Safwat A.; Badr, Jihan M.; Nafie, Mohamed S.
Journal of Biomolecular Structure and Dynamics (20211-12 doi
 
Understanding the mode of inhibition and molecular interaction of taxifolin with human adenosine deaminase
Rawat, Ravindra Singh; Kumar, Sanjit
Journal of Biomolecular Structure and Dynamics (20211-9 doi
 
Insights into the interaction dynamics between volatile anesthetics and tubulin through computational molecular modelling
Zizzi, Eric A.; Cavaglià, Marco; Tuszynski, Jack A.; Deriu, Marco A.
Journal of Biomolecular Structure and Dynamics (20211-15 doi
 
Structure-activity insights of harmine targeting DNA, ROS inducing cytotoxicity with PARP mediated apoptosis against cervical cancer, anti-biofilm formation and in vivo therapeutic study
Sarkar, Sarita; Tribedi, Prosun; Bhadra, Kakali
Journal of Biomolecular Structure and Dynamics (20211-23 doi
 
In silico investigations of some Cyperus rotundus compounds as potential anti-inflammatory inhibitors of 5-LO and LTA4H enzymes
Fenanir, Fares; Semmeq, Abderrahmane; Benguerba, Yacine; Badawi, Michael; Dziurla, Marie-Antoinette; Amira, Smain; Laouer, Hocine
Journal of Biomolecular Structure and Dynamics (20211-16 doi
 
Discovery of potential SARS-CoV 3CL protease inhibitors from approved antiviral drugs using: virtual screening, molecular docking, pharmacophore mapping evaluation and dynamics simulation
Daoud, Ismail; Mesli, Fouzia; Melkemi, Nadjib; Ghalem, Said; Salah, Toufik
Journal of Biomolecular Structure and Dynamics (20211-18 doi
 
Mechanistic insights into the inhibitory activity of FDA approved ivermectin against SARS-CoV-2: old drug with new implications
Qureshi, Urooj; Mir, Sonia; Naz, Sehrish; Nur-e-Alam, Mohammad; Ahmed, Sarfaraz; Ul-Haq, Zaheer
Journal of Biomolecular Structure and Dynamics (20211-12 doi
 
Chemical composition/pharmacophore modelling- based, virtual screening, molecular docking and dynamic simulation studies for the discovery of novel superoxide dismutase (SODs) of bioactive molecules from aerial parts of Inula Montana as antioxydant’s agents
Achiri, Radja; Fouzia, Mesli; Benomari, Fatima Zohra; Djabou, Nassim; Boufeldja, Tabti; Muselli, Alain; Dib, Mohammed El Amine
Journal of Biomolecular Structure and Dynamics (20211-22 doi
 
Potential inhibitors of angiotensin converting enzyme 2 receptor of COVID-19 by Corchorus olitorius Linn using docking, molecular dynamics, conceptual DFT investigation and pharmacophore mapping
Mesli, Fouzia; Ghalem, Meriem; Daoud, Ismail; Ghalem, Said
Journal of Biomolecular Structure and Dynamics (20211-13 doi
 
Spectroscopic, molecular docking and dynamic simulation studies of binding between the new anticancer agent olmutinib and human serum albumin
Alanazi, Amer M.; Bakheit, Ahmed H.; Attwa, Mohamed W.; Abdelhameed, Ali Saber
Journal of Biomolecular Structure and Dynamics (20211-11 doi
 
Berberis lyceum and Fumaria indica: in vitro cytotoxicity, antioxidant activity, and in silico screening of their selected phytochemicals as novel hepatitis C virus nonstructural protein 5A inhibitors
Brice Landry, Koloko; Tariq, Somayya; Malik, Ayesha; Sufyan, Muhammad; Ashfaq, Usman Ali; Ijaz, Bushra; Shahid, Ahmad Ali
Journal of Biomolecular Structure and Dynamics (20211-25 doi
 
Novel copper complexes of metronidazole and metronidazole benzoate: synthesis, characterization, biological and computational studies
Rafique, Bushra; Shafique, Kainat; Hamid, Sabahat; Kalsoom, Saima; Hashim, Muhammad; Mirza, Bushra; Jafri, Laila; Iqbal, Mudassir
Journal of Biomolecular Structure and Dynamics (20211-16 doi
 
Therapeutic strategies for Covid-19 based on molecular docking and dynamic studies to the ACE-2 receptors, Furin, and viral spike proteins
Khattab, Essam S. A. E. H.; Ragab, Ahmed; Abol-Ftouh, Mahmoud A.; Elhenawy, Ahmed A.
Journal of Biomolecular Structure and Dynamics (20211-19 doi
 
Relative assessment of different statistical instruments and measures for the prediction of promising outcomes using docking, virtual screening and ADMET analysis against HIV-RT
Shamshad, Hina; Saeed, Maria; Ul-Haq, Zaheer; Halim, Sobia Ahsan; Gul, Sana; Mirza, Agha Zeeshan
Journal of Biomolecular Structure and Dynamics (20211-13 doi
 
Design, synthesis, biomedical investigation, DFT calculation and molecular docking of novel Ru(II)-mixed ligand complexes
Mohamed, Sara E.; Ramadan, Ramadan M.; Aboelhasan, Amir E.; Abdel Aziz, Ayman A.
Journal of Biomolecular Structure and Dynamics (20211-20 doi
 
Non-bonding energy directed designing of HDAC2 inhibitors through molecular dynamics simulation
Dewaker, Varun; Srivastava, Pratik Narain; Verma, Saroj; Srivastava, Ajay K.; Prabhakar, Yenamandra S.
Journal of Biomolecular Structure and Dynamics (20211-24 doi
 
In silico prediction of SARS-CoV-2 main protease and polymerase inhibitors: 3D-Pharmacophore modelling
Mosayebnia, Mona; Hajiagha Bozorgi, Atefeh; Rezaeianpour, Maliheh; Kobarfard, Farzad
Journal of Biomolecular Structure and Dynamics (20211-18 doi
 
Theoretical investigation of selective ligand binding mode of galanin receptors
Khan, Salman Ali; Zia, Komal; Ashraf, Sajda; Khan, Alamgir; Ul-Haq, Zaheer
Journal of Biomolecular Structure and Dynamics (20211-11 doi
 
Identifying novel putative ERK1/2 inhibitors via hybrid scaffold hopping –FBDD approach
Pathania, Shelly; Singh, Pankaj Kumar; Narang, Raj Kumar; Rawal, Ravindra K.
Journal of Biomolecular Structure and Dynamics (20211-16 doi
 
Structure and ligand-based drug discovery of IL-4 inhibitors via interaction-energy-based learning approaches
Naz, Sehrish; Ashraf, Sajda; Parvez, Mohammad K.; Al-Dosari, Mohammed S.; Ul-Haq, Zaheer
Journal of Biomolecular Structure and Dynamics (20211-19 doi
 
Interactions of large T-Antigen (LT) protein of polyomaviruses with p53 unfold their cancerogenic potential
Kellogg, Caroline; Kouznetsova, Valentina L.; Tsigelny, Igor F.
Journal of Biomolecular Structure and Dynamics (20211-10 doi
 
Investigations on the binding specificity of β-galactoside analogues with human galectin-1 using molecular dynamics simulations
Jino Blessy, J.; Siva Shanmugam, N. R.; Veluraja, K.; Michael Gromiha, M.
Journal of Biomolecular Structure and Dynamics (20211-12 doi
 
In silico design of enzyme α-amylase and α-glucosidase inhibitors using molecular docking, molecular dynamic, conceptual DFT investigation and pharmacophore modelling
Chenafa, Hadjer; Mesli, Fouzia; Daoud, Ismail; Achiri, Radja; Ghalem, Said; Neghra, Abdelhak
Journal of Biomolecular Structure and Dynamics (20211-22 doi
 
Exploring multi-target inhibitors using in silico approach targeting cell cycle dysregulator–CDK proteins
Ahmed, Basharat; Khan, Sara; Nouroz, Faisal; Farooq, Umar; Khalid, Saba
Journal of Biomolecular Structure and Dynamics (20211-15 doi
 
Extended supercomplex contains type-II NADH dehydrogenase, cytochrome bcc complex, and aa3 oxidase in the respiratory chain of Corynebacterium glutamicum
Takazaki, Hiroko; Kusumoto, Tomoichirou; Ishibashi, Wataru; Yasunaga, Takuo; Sakamoto, Junshi
Journal of Bioscience and Bioengineering (2021doi
 
Antiproliferative, Apoptotic Effects and Suppression of  Oxidative Stress of Quercetin against Induced Toxicity in Lung Cancer Cells of Rats: In vitro and In vivo Study
Zhaorigetu; Farrag, Islam M.; Belal, Amany; Al Badawi, Manal H.; Abdelhady, Alsayed A.; Abou Galala, Fawzy M.A.; El-Sharkawy, Abdou; El-Dahshan, Asmaa A.; Mehany, Ahmed B. M.
Journal of Cancer 12 (20215249-5259 doi
 
Identification of CYP 2A6 inhibitors in an effort to mitigate the harmful effects of the phytochemical nicotine
Goyal, Navneet; Sridhar, Jayalakshmi; Do, Camilla; Bratton, Melyssa; Shaik, Shahensha; Jiang, Quan; Foroozesh, Maryam
Journal of Cancer Metastasis and Treatment 7 (202118 doi
 
Mechanical and chemical activation of GPR68 probed with a genetically encoded fluorescent reporter
Ozkan, Alper D.; Gettas, Tina; Sogata, Audrey; Phaychanpheng, Wynn; Zhou, Miou; Lacroix, Jérôme J.
Journal of Cell Science 134 (16) (2021doi
 
Nuclear import of BCL11B is mediated by a classical nuclear localization signal and not the Krüppel-like zinc fingers
Grabarczyk, Piotr; Delin, Martin; Rogińska, Dorota; Schulig, Lukas; Forkel, Hannes; Depke, Maren; Link, Andreas; Machaliński, Bogusław; Schmidt, Christian Andreas
Journal of Cell Science (2021doi
 
Preparation of pyrimido[4,5-b][1,6]naphthyridin-4(1H)-one derivatives using a zeolite–nanogold catalyst and their in vitro evaluation as anticancer agent
Eid, Elshimaa M.; Hassaneen, Huwaida M. E.; Loutfy, Samah A.; Salaheldin, Taher
Journal of Chemical Research (20211747519820988806 doi
 
Efficient Amino Acid Conformer Search with Bayesian Optimization
Fang, Lincan; Makkonen, Esko; Todorović, Milica; Rinke, Patrick; Chen, Xi
Journal of Chemical Theory and Computation (2021doi
 
Isolation, Crystal Structure, and In Silico Aromatase Inhibition Activity of Ergosta-5, 22-dien-3β-ol from the Fungus Gyromitra esculenta
Suleimen, Yerlan Melsuly; Metwaly, Ahmed M.; Mostafa, Ahmad E.; Elkaeed, Eslam B.; Liu, Hong-Wei; Basnet, Buddha Bahadur; Suleimen, Raigul Nurbekkyzy; Ishmuratova, Margarita Yulayevna; Turdybekov, Koblandy Muboryakovich; Van Heсke, Kristof
Journal of Chemistry 2021 (20215529786 doi
 
Comprehensive In Silico Screening of the Antiviral Potentialities of a New Humulene Glucoside from Asteriscus hierochunticus against SARS-CoV-2
Imieje, Vincent O.; Zaki, Ahmed A.; Metwaly, Ahmed M.; Mostafa, Ahmad E.; Elkaeed, Eslam B.; Falodun, Abiodun
Journal of Chemistry 2021 (20215541876 doi
 
Isolation and In Silico Anti-COVID-19 Main Protease (Mpro) Activities of Flavonoids and a Sesquiterpene Lactone from Artemisia sublessingiana
Jalmakhanbetova, Roza I.; Suleimen, Yerlan M.; Oyama, Masayoshi; Elkaeed, Eslam B.; Eissa, Ibrahim H.; Suleimen, Raigul N.; Metwaly, Ahmed M.; Ishmuratova, Margarita Yu
Journal of Chemistry 2021 (20215547013 doi
 
In Vitro and In Silico Cytotoxic and Antibacterial Activities of a Diterpene from Cousinia alata Schrenk
Zhanzhaxina, Almira; Suleimen, Yerlan; Metwaly, Ahmed M.; Eissa, Ibrahim H.; Elkaeed, Eslam B.; Suleimen, Raigul; Ishmuratova, Margarita; Akatan, Kydyrmolla; Luyten, Walter
Journal of Chemistry 2021 (20215542455 doi
 
Synthesis, Molecular Docking, MEP and SAR Analysis, ADME-Tox Predictions, and Antimicrobial Evaluation of Novel Mono- and Tetra-Alkylated Pyrazole and Triazole Ligands
Kaddouri, Y.; Bouchal, B.; Abrigach, F.; El Kodadi, M.; Bellaoui, M.; Touzani, R.
Journal of Chemistry 2021 (20216663245 doi
 
Evaluation of guanidine-based multimodal anion exchangers for protein selectivity and orthogonality
Koley, Sushmita; Altern, Scott H.; Vats, Mayank; Han, Xuan; Jang, Dongyoun; Snyder, Mark A.; Belisle, Chris; Cramer, Steven M.
Journal of Chromatography A (2021462398 doi
 
Precision analysis for the determination of steric mass action parameters using eight tobacco host cell proteins
Bernau, C. R.; Jäpel, R. C.; Hübbers, J. W.; Nölting, S.; Opdensteinen, P.; Buyel, J. F.
Journal of Chromatography A (2021462379 doi
 
Clinical and Immunological Heterogeneity in Japanese Patients with Gain-of-Function Variants in STAT3
Tanita, Kay; Sakura, Fumiaki; Nambu, Ryusuke; Tsumura, Miyuki; Imanaka, Yusuke; Ohnishi, Hidenori; Kato, Zenichiro; Pan, Jie; Hoshino, Akihiro; Suzuki, Koji; Yasutomi, Motoko; Umetsu, Shuichiro; Okada, Chizuru; Takagi, Masatoshi; Imai, Kohsuke; Ohara, Osamu; Muise, Alexo M.; Okada, Satoshi; Morio, Tomohiro; Kanegane, Hirokazu
Journal of Clinical Immunology (2021doi
 
Targeting Epigenetic Regulators Using Machine Learning: Potential Sirtuin 2 Inhibitors
Kessler, Andrew; Kouznetsova, Valentina L.; Tsigelny, Igor F.
Journal of Computational Biophysics and Chemistry 20 (08) (2021841-851 doi
 
CHARMM-GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force field
Kognole, Abhishek A.; Lee, Jumin; Park, Sang-Jun; Jo, Sunhwan; Chatterjee, Payal; Lemkul, Justin A.; Huang, Jing; MacKerell Jr, Alexander D.; Im, Wonpil
Journal of Computational Chemistry n/a (n/a) (2021doi
 
Effects of mussel-inspired co-deposition of 2-hydroxymethyl methacrylate and poly (2-methoxyethyl acrylate) on the hydrophilicity and binding tendency of common hemodialysis membranes: Molecular dynamics simulations and molecular docking studies
Mollahosseini, Arash; Saadati, Shaghayegh; Abdelrasoul, Amira
Journal of Computational Chemistry n/a (n/a) (2021doi
 
Thermoresponsive polymeric dexamethasone prodrug for arthritis pain
Zhao, Gang; Ren, Rongguo; Wei, Xin; Jia, Zhenshan; Chen, Ningrong; Sun, Yuanyuan; Zhao, Zhifeng; Lele, Subodh M.; Zhong, Haizhen A.; Goldring, Mary B.; Goldring, Steven R.; Wang, Dong
Journal of Controlled Release (2021doi
 
Eradication of large established tumors by drug-loaded bacterial particles via a neutrophil-mediated mechanism
Ji, Gaili; Li, Qiqi; Shen, Yuge; Gan, Jia; Xu, Lin; Wang, Yuxi; Luo, Hui; Yang, Yun; Dong, E.; Zhang, Guimin; Liu, Binrui; Yue, Xiaozhu; Zhang, Wei; Yang, Hanshuo
Journal of Controlled Release (2021doi
 
A mussel glue-inspired monomer-etchant cocktail for improving dentine bonding
Xu, Rong-chen; Yu, Fan; Xiang, Guo-lei; Wang, Xiao-yu; Hu, Zun-han; Huang, Li; Liu, Lin; Duan, Long-yan; Liu, Qian; Niu, Li-na; Tay, Franklin R.; Chen, Ji-hua; Li, Hong-bo
Journal of Dentistry (2021103888 doi
 
Modeling and simulation in medical sciences: an overview of specific applications based on research experience in EMRI (Endocrinology and Metabolism Research Institute of Tehran University of Medical Sciences)
Ebrahim-Habibi, Azadeh; Kashani-Amin, Elaheh; Larijani, Bagher
Journal of Diabetes & Metabolic Disorders (2021doi
 
Delineating a potent antiviral activity of Cuphea ignea extract loaded nano-formulation against SARS-CoV-2: In silico and in vitro studies
Mahmoud, Dina B.; Ismail, Walaa M.; Moatasim, Yassmin; Kutkat, Omnia; ElMeshad, Aliaa N.; Ezzat, Shahira M.; El Deeb, Kadriya S.; El-Fishawy, Ahlam M.; Gomaa, Mokhtar R.; Kandeil, Ahmed; Al-karmalawy, Ahmed A.; Ali, Mohamed A.; Mostafa, Ahmed
Journal of Drug Delivery Science and Technology (2021102845 doi
 
Formulation and Characterization of Ternary Amorphous Solid Dispersions of a Highly Potent Anti-Tubercular Agent and Curcumin
Borde, Shambhavi; Hegde, Pooja; Prathipati, Pavan; North, Jeffrey; Kumari, Dunesh; Chauhan, Harsh
Journal of Drug Delivery Science and Technology (2021102564 doi
 
Computational ionophore selection during optimization of a portable calixarene based sensor for direct assay of levamisole residues in livestock products
Draz, Mohammed E.; Naguib, Ibrahim A.; Saad, Ahmed S.
Journal of Electroanalytical Chemistry (2021115546 doi
 
Novel piperazine–chalcone hybrids and related pyrazoline analogues targeting VEGFR-2 kinase; design, synthesis, molecular docking studies, and anticancer evaluation
Ahmed, Marwa F.; Santali, Eman Y.; El-Haggar, Radwan
Journal of Enzyme Inhibition and Medicinal Chemistry 36 (1) (2021307-318 doi
 
Tuning the activity of iminosugars: novel N-alkylated deoxynojirimycin derivatives as strong BuChE inhibitors
Ahuja-Casarín, Ana I.; Merino-Montiel, Penélope; Vega-Baez, José Luis; Montiel-Smith, Sara; Fernandes, Miguel X.; Lagunes, Irene; Maya, Inés; Padrón, José M.; López, Óscar; Fernández-Bolaños, José G.
Journal of Enzyme Inhibition and Medicinal Chemistry 36 (1) (2021138-146 doi
 
In silico identification of novel SARS-COV-2 2′-O-methyltransferase (nsp16) inhibitors: structure-based virtual screening, molecular dynamics simulation and MM-PBSA approaches
El Hassab, Mahmoud A.; Ibrahim, Tamer M.; Al-Rashood, Sara T.; Alharbi, Amal; Eskandrani, Razan O.; Eldehna, Wagdy M.
Journal of Enzyme Inhibition and Medicinal Chemistry 36 (1) (2021727-736 doi
 
Novel oxindole/benzofuran hybrids as potential dual CDK2/GSK-3β inhibitors targeting breast cancer: design, synthesis, biological evaluation, and in silico studies
Eldehna, Wagdy M.; Al-Rashood, Sara T.; Al-Warhi, Tarfah; Eskandrani, Razan O.; Alharbi, Amal; El Kerdawy, Ahmed M.
Journal of Enzyme Inhibition and Medicinal Chemistry 36 (1) (2021270-285 doi
 
Challenging inflammatory process at molecular, cellular and in vivo levels via some new pyrazolyl thiazolones
Elzahhar, Perihan A.; Alaaeddine, Rana A.; Nassra, Rasha; Ismail, Azza; Labib, Hala F.; Temraz, Mohamed G.; Belal, Ahmed S. F.; El-Yazbi, Ahmed F.
Journal of Enzyme Inhibition and Medicinal Chemistry 36 (1) (2021669-684 doi
 
Click chemistry based synthesis, cytotoxic activity and molecular docking of novel triazole-thienopyrimidine hybrid glycosides targeting EGFR
Khattab, Reham R.; Alshamari, Asma K.; Hassan, Allam A.; Elganzory, Hussein H.; El-Sayed, Wael A.; Awad, Hanem M.; Nossier, Eman S.; Hassan, Nasser A.
Journal of Enzyme Inhibition and Medicinal Chemistry 36 (1) (2021504-516 doi
 
Exposure of human intestinal epithelial cells and primary human hepatocytes to trypsin-like serine protease inhibitors with potential antiviral effect
Pászti-Gere, Erzsébet; Pomothy, Judit; Jerzsele, Ákos; Pilgram, Oliver; Steinmetzer, Torsten
Journal of Enzyme Inhibition and Medicinal Chemistry 36 (1) (2021659-668 doi
 
Phytochemical profile, enzyme inhibition activity and molecular docking analysis of Feijoa sellowiana O. Berg
Saber, Fatema R.; Ashour, Rehab M.; El-Halawany, Ali M.; Mahomoodally, Mohamad Fawzi; Ak, Gunes; Zengin, Gokhan; Mahrous, Engy A.
Journal of Enzyme Inhibition and Medicinal Chemistry 36 (1) (2021618-626 doi
 
The inhibition of inducible nitric oxide production in lipopolysaccharide-stimulated rat macrophages and in silico studies by flavonoids from Iris spuria L. rhizomes
Khallaf, Iman S. A.; Bayoumi, Soad A. L.; Malak, Lourin G.; Hussein, Abeer M. R.; Mohammed, Anber F.; El-Mokhtar, Mohamed A.; Farag, Salwa F.
Journal of Ethnopharmacology (2021114311 doi
 
Experimental and Molecular Docking Studies of Estrogen-like and Anti-osteoporosis Activity of compounds in Fructus Psoraleae
Cai, Xin-yin; Zhang, Zi-jia; Xiong, Jing-lin; Yang, Meng; Wang, Zheng-tao
Journal of Ethnopharmacology (2021114044 doi
 
Phytochemical profiling of bioactive compounds, anti-inflammatory and analgesic potentials of Habenaria digitata Lindl.: Molecular docking based synergistic effect of the identified compounds
Mahnashi, Mater H.; Alyami, Bandar A.; Alqahtani, Yahya S.; Jan, Muhammad Saeed; Rashid, Umer; Sadiq, Abdul
Journal of Ethnopharmacology (2021113976 doi
 
Evaluation of the hepatoprotective activity of Pulicaria incisa subspecies candolleana and in silico screening of its isolated phenolics
Bakr, Riham O.; Shahat, Esraa A.; Elissawy, Ahmed E.; Fayez, Ahmed M.; Eldahshan, Omayma A.
Journal of Ethnopharmacology (2021113767 doi
 
Potential SARS-CoV-2 Nonstructural Protein 15 Inhibitors: Repurposing FDA-Approved Drugs
Tang, Jason Y.; Tsigelny, Igor F.; Greenberg, Jerry P.; Miller, Mark A.; Kouznetsova, Valentina L.
Journal of Exploratory Research in Pharmacology (2021doi
 
Niazimicin: A thiocarbamate glycoside from Moringa oleifera Lam. seeds with a novel neuroprotective activity
Abdelsayed, Eman M.; Medhat, Dalia; Mandour, Yasmine M.; Hanafi, Rasha S.; Motaal, Amira Abdel
Journal of Food Biochemistry n/a (n/a) (2021e13992 doi
 
Effect of ascorbic acid on tyrosinase and its anti-browning activity in fresh-cut Fuji apple
Wen, Yi-Ting; Liang, Yu-Qin; Chai, Wei-Ming; Wei, Qi-Ming; Yu, Zi-Yi; Wang, Lin-Jun
Journal of Food Biochemistry n/a (n/a) (2021e13995 doi
 
Optimization of extraction of flavonoids from shallot skin using response surface methodology based on multiple linear regression and artificial neural network and evaluation of its xanthine oxidase inhibitory activity
Nguyen Thu, Hang; Ngo Minh, Khoa; Le Thi, Trang; Nguyen Van, Phuong
Journal of Food Measurement and Characterization (2021doi
 
HPP and SGQR peptides from silkworm pupae protein hydrolysates regulated biosynthesis of cholesterol in HepG2 cell line
Sun, Suling; Wang, Wei; Wang, Nan; Zhang, Yu; Zhu, Zuoyi; Li, Xue; Wang, Junhong; Chen, Qihe; Ahmed Sadiq, Faizan; Yang, Hua; Qi, Qianhui; Zhang, Guohua
Journal of Functional Foods 77 (2021104328 doi
 
A Fungal Defensin Targets the SARS−CoV−2 Spike Receptor−Binding Domain
Gao, Bin; Zhu, Shunyi
Journal of Fungi 7 (7) (2021doi
 
Durable hydrophobic Enteromorpha design for controlling oil spills in marine environment prepared by organosilane modification for efficient oil-water separation
Jianliang, Xue; Nana, Li; Xinfeng, Xiao; Yu, Bai; Yu, Gao; Kunhua, Wang; Xiangming, Hu; Dongle, Cheng; Qing, Jiang
Journal of Hazardous Materials 421 (2021126824 doi
 
Toxic mechanism on phenanthrene-induced cytotoxicity, oxidative stress and activity changes of superoxide dismutase and catalase in earthworm (Eisenia foetida): A combined molecular and cellular study
He, Falin; Liu, Qiang; Jing, Mingyang; Wan, Jingqiang; Huo, Chengqian; Zong, Wansong; Tang, Jingchun; Liu, Rutao
Journal of Hazardous Materials 418 (2021126302 doi
 
Functional Modification of HHCB: Strategy for Obtaining Environmentally Friendly Derivatives
Li, Xixi; Gu, Wenwen; Chen, Bing; Zhu, Zhiwen; Zhang, Baiyu
Journal of Hazardous Materials (2021126116 doi
 
The stereoselectivity of metconazole on wheat grain filling and harvested seeds germination: implication for the application of triazole chiral pesticides
Deng, Yue; Liu, Rui; Wang, Zikang; Zhang, Luyao; Yu, Simin; Zhou, Zhiqiang; Diao, Jinling
Journal of Hazardous Materials (2021125911 doi
 
Use of a Large Dataset to Develop New Models for Estimating the Sorption of Active Pharmaceutical Ingredients in Soils and Sediments
Li, Jun; Wilkinson, John L.; Boxall
Journal of Hazardous Materials (2021125688 doi
 
N6-methyladenosine reader IMP2 stabilizes the ZFAS1/OLA1 axis and activates the Warburg effect: implication in colorectal cancer
Lu, Senxu; Han, Li; Hu, Xiaoyun; Sun, Tong; Xu, Dongping; Li, Yalun; Chen, Qiuchen; Yao, Weifan; He, Miao; Wang, Zhenning; Wu, Huizhe; Wei, Minjie
Journal of Hematology & Oncology 14 (1) (2021188 doi
 
HLA-A2.1-restricted ECM1-derived epitope LA through DC cross-activation priming CD8+ T and NK cells: a novel therapeutic tumour vaccine
Yu, Zhaojin; Liu, Wensi; He, Ying; Sun, Mingli; Yu, Jiankun; Jiao, Xue; Han, Qiang; Tang, Haichao; Zhang, Bing; Xian, Yunkai; Qi, Jing; Gong, Jing; Xin, Wang; Shi, Gang; Shan, Fengping; Zhang, Rui; Li, Jianping; Wei, Minjie
Journal of Hematology & Oncology 14 (1) (202171 doi
 
Novel fluoroquinolones containing 2-arylamino-2-oxoethyl fragment: Design, synthesis, evaluation of antibacterial and antituberculosis activities and molecular modeling studies
Kulabaş, Necla; Türe, Aslı; Bozdeveci, Arif; Krishna, Vagolu Siva; Karaoğlu, Şengül Alpay; Sriram, Dharmarajan; Küçükgüzel, İlkay
Journal of Heterocyclic Chemistry n/a (n/a) (2021doi
 
Synthesis of antimicrobial azoloazines and molecular docking for inhibiting COVID-19
Muhammad, Zeinab A.; Farghaly, Thoraya A.; Althagafi, Ismail; Al-Hussain, Sami A.; Zaki, Magdi E. A.; Harras, Marwa F.
Journal of Heterocyclic Chemistry n/a (n/a) (2021doi
 
Epitope-Based Peptide Vaccine Design against Fructose Bisphosphate Aldolase of Candida glabrata: An Immunoinformatics Approach
Elamin Elhasan, Lina Mohamed; Hassan, Mohamed B.; Elhassan, Reham M.; Abdelrhman, Fatima A.; Salih, Essam A.; Ibrahim H, Asma; Mohamed, Amna A.; Osman, Hozaifa S.; Khalil, Marwa Saad M.; Alsafi, Athar A.; Idris, Abeer Babiker; Hassan, Mohamed A.
Journal of Immunology Research 2021 (20218280925 doi
 
Effect of Net Charge on DNA-Binding, Protein-Binding and Anticancer Properties of Copper(I) Phosphine-Diimine Complexes
Alsaedi, Sammar; Babgi, Bandar A.; Abdellatif, Magda H.; Emwas, Abdul-Hamid; Jaremko, Mariusz; Humphrey, Mark G.; Hussien, Mostafa A.
Journal of Inorganic and Organometallic Polymers and Materials (2021doi
 
Study of a new piperidone as an anti- Alzheimer agent: Molecular docking, electronic and intermolecular interaction investigations by DFT method
Ramalingam, Arulraj; Sambandam, Sivakumar; Medimagh, Mouna; Al-Dossary, Omar; Issaoui, Noureddine; Wojcik, Marek J.
Journal of King Saud University (2021101632 doi
 
Predictive retention study of β-blockers in different chromatographic systems as potential tool for lipophilicity screening based on QSRR approach
Abdel Hakiem, Ahmed Faried; Kamal, Ahmed Mohsen; Bellah H. Ali, Al Montaser; Salem, Rofaida A.; Aboraia, Ahmed Safwat
Journal of Liquid Chromatography & Related Technologies (20211-22 doi
 
A model for the signal initiation complex between Arrestin-3 and the Src family kinase Fgr
Perez, Ivette; Berndt, Sandra; Agarwal, Rupesh; Castro, Manuel A.; Vishnivetskiy, Sergey A.; Smith, Jeremy C.; Sanders, Charles R.; Gurevich, Vsevolod V.; Iverson, T. M.
Journal of Molecular Biology (2021167400 doi
 
Novel Bent Conformation of CD4 Induced by HIV-1 Inhibitor Indirectly Prevents Productive Viral Attachment
Wensel, David; Williams, Shawn; Dixon, David P.; Ward, Paris; McCormick, Patti; Concha, Nestor; Stewart, Eugene; Hong, Xuan; Mazzucco, Charles; Pal, Shreya; Ding, Bo; Fellinger, Christoph; Krystal, Mark
Journal of Molecular Biology (2021167395 doi
 
Molecular determinants in tRNA D-arm required for inhibition of HIV-1 Gag membrane binding
Sumner, Christopher; Kotani, Osamu; Liu, Shuohui; Musier-Forsyth, Karin; Sato, Hironori; Ono, Akira
Journal of Molecular Biology (2021167390 doi
 
A structural study of the cytoplasmic chaperone effect of 14-3-3 proteins on Ataxin-1
Leysen, Seppe; Jane Burnley, Rebecca; Rodriguez, Elizabeth; Milroy, Lech-Gustav; Soini, Lorenzo; Adamski, Carolyn J.; Nitschke, Larissa; Davis, Rachel; Obsil, Tomas; Brunsveld, Lucas; Crabbe, Tom; Yahya Zoghbi, Huda; Ottmann, Christian; Martin Davis, Jeremy
Journal of Molecular Biology (2021167174 doi
 
Binding of colchicine and ascorbic acid (vitamin C) to bovine serum albumin: An in-vitro interaction study using multispectroscopic, molecular docking and molecular dynamics simulation study
Wani, Tanveer A.; Alsaif, Nawaf A.; Alanazi, Mohammed M.; Bakheit, Ahmed H.; Ali Khan, Azmat; Zargar, Seema
Journal of Molecular Liquids (2021117542 doi
 
Tricationic Asymmetric Monomeric Monomethine Cyanine Dyes with Chlorine and Trifluoromethyl Functionality – Fluorogenic Nucleic Acids Probes
Kandinska, M. I.; Cheshmedzhieva, D. V.; Kostadinov, A.; Rusinov, K.; Rangelov, M.; Todorova, N.; Ilieva, S.; Ivanov, D. P.; Videva, V.; Lozanov, V. S.; Baluschev, S.; Landfester, K.; Vasilev, A. A.
Journal of Molecular Liquids (2021117501 doi
 
Insights into solvent, spectroscopic and pharmacological properties of rhynchophylline and isorhynchophylline: Experimental, DFT, MD and docking
Lai, Wu-Ji; Tian, Cheng-piao; Lu, Jia-Hao; Zhu, Hua; Jiang, Li-he; Lei, Fu-Hou; Shen, Li-Qun; Wu, Ai-Qun
Journal of Molecular Liquids (2021117208 doi
 
Binding and drug displacement study of colchicine and bovine serum albumin in presence of azithromycin using multispectroscopic techniques and molecular dynamic simulation
Wani, Tanveer A.; Bakheit, Ahmed H.; Al-Majed, Abdulrahman A.; Altwaijry, Nojood; Baquaysh, Anwar; Aljuraisy, Ashwaq; Zargar, Seema
Journal of Molecular Liquids 333 (2021115934 doi
 
A computational study on the interactions between a layered imine-based COF structure and selected anticancer drugs
Ghadari, Rahim; Ghanbari, Sevda; Mohammadzadeh, Yousef
Journal of Molecular Modeling 27 (2) (202144 doi
 
Surface charge modulation of rifampicin-loaded PLA nanoparticles to improve antibiotic delivery in Staphylococcus aureus biofilms
Da Costa, David; Exbrayat-Héritier, Chloé; Rambaud, Basile; Megy, Simon; Terreux, Raphaël; Verrier, Bernard; Primard, Charlotte
Journal of Nanobiotechnology 19 (1) (202112 doi
 
Effects of nicotinic acetylcholine receptor-activating alkaloids on anxiety-like behavior in zebrafish
Alzualde, Ainhoa; Jaka, Oihane; Latino, Diogo A. R. S.; Alijevic, Omar; Iturria, Iñaki; de Mendoza, Jorge Hurtado; Pospisil, Pavel; Frentzel, Stefan; Peitsch, Manuel C.; Hoeng, Julia; Koshibu, Kyoko
Journal of Natural Medicines (2021doi
 
Isolation and Structure Elucidation of Additional Alkaloids from the Tropical Rainforest Tree Galbulimima baccata
Chaudhary, Nirmal K.; Taylor, Walter C.; Mander, Lewis N.; Karuso, Peter
Journal of Natural Products (2021doi
 
Feature-Based Molecular Networking for the Targeted Identification of Gq-Inhibiting FR900359 Derivatives
Hanke, Wiebke; Patt, Julian; Alenfelder, Judith; Voss, Jan H.; Zdouc, Mitja M.; Kehraus, Stefan; Kim, Jung Bong; Grujičić, Goran V.; Namasivayam, Vigneshwaran; Reher, Raphael; Müller, Christa E.; Kostenis, Evi; Crüsemann, Max; König, Gabriele M.
Journal of Natural Products (2021doi
 
Cannabidiol Protects Human Skin Keratinocytes from Hydrogen-Peroxide-Induced Oxidative Stress via Modulation of the Caspase-1–IL-1β Axis
Liu, Chang; Li, Huifang; Xu, Feng; Jiang, Xian; Ma, Hang; Seeram, Navindra P.
Journal of Natural Products (2021doi
 
C-2-Linked Dimeric Strychnine Analogues as Bivalent Ligands Targeting Glycine Receptors
Zlotos, Darius P.; Abdelmalek, Carine M.; Botros, Liza S.; Banoub, Maha M.; Mandour, Yasmine M.; Breitinger, Ulrike; El Nady, Ahmed; Breitinger, Hans-Georg; Sotriffer, Christoph; Villmann, Carmen; Jensen, Anders A.; Holzgrabe, Ulrike
Journal of Natural Products (2021doi
 
Design, synthesis, and evaluation of peptide-imidazo[1,2-a]pyrazine bioconjugates as potential bivalent inhibitors of the VirB11 ATPase HP0525
Sayer, James R.; Walldén, Karin; Koss, Hans; Allan, Helen; Daviter, Tina; Gane, Paul J.; Waksman, Gabriel; Tabor, Alethea B.
Journal of Peptide Science n/a (n/a) (2021e3353 doi
 
Stress-dependent flexibility of a full-length human monoclonal antibody: Insights from molecular dynamics to support biopharmaceutical development
Tomar, Dheeraj S.; Licari, Giuseppe; Bauer, Joschka; Singh, Satish K.; Li, Li; Kumar, Sandeep
Journal of Pharmaceutical Sciences (2021doi
 
Physicochemical and biological evaluation of curdlan-poly(lactic-co-glycolic acid) nanoparticles as a host-directed therapy against Mycobacterium tuberculosis
D'Souza, S.; Du Plessis, S. M.; Egieyeh, S.; Bekale, R. B.; Maphasa, R. E.; Irabin, A. F.; Sampson, S. L.; Dube, A.
Journal of Pharmaceutical Sciences (2021doi
 
Vortioxetine derivatives with amino acid as promoiety: synthesis, activity, stability and preliminary pharmacokinetic study
Mo, Xianwei; Li, Yuanyuan; Zhu, Xinying; Li, Xiaolei; Zhou, Haiyan; Bi, Xinzhou; Li, Jing
Journal of Pharmaceutical Sciences (2021doi
 
Characterization of proteinaceous particles in monoclonal antibody drug products using mass spectrometry
Xu, Xiaobin; Hu, Qingyan; Liu, Dingjiang; Qiu, Haibo; Shameem, Mohammed; Li, Ning
Journal of Pharmaceutical Sciences (2021doi
 
Lipophilicity Study of Different Cephalosporins: Computational Prediction of Minimum Inhibitory Concentration Using Salting-out Chromatography
AboulMagd, Asmaa M.; Abdelwahab, Nada S.; Abdel-Rahman, Maha M.; Abdel-Rahman, Hamdy M.; Farid, Nehal F.
Journal of Pharmaceutical and Biomedical Analysis (2021114358 doi
 
Pentoxifylline treatment alleviates kidney ischemia/reperfusion injury: Novel involvement of galectin-3 and ASK-1/JNK & ERK1/2/NF-κB/HMGB-1 trajectories
El-Sadek, Hagar M.; Al-Shorbagy, Muhammad Y.; Awny, Magdy M.; Abdallah, Dalaal M.; El-Abhar, Hanan S.
Journal of Pharmacological Sciences (2021doi
 
Amelioration of cyclophosphamide toxicity via modulation of metabolizing enzymes by avocado (Persea americana) extract
Motawi, Tarek Mohamed Kamal; William, Mira Magdy; Nooh, Mohammed Mostafa; Abd-Elgawad, Hanan Muhammad
Journal of Pharmacy and Pharmacology (2021doi
 
A chromone hydrazide Schiff base fluorescence probe with high selectivity and sensitivity for the detection and discrimination of human serum albumin (HSA) and bovine serum albumin (BSA)
Yan, Xiao-Jing; Li, Zhe; Liu, Hai-Bo; Wang, Zhi-Gang; Fan, Jing; Xie, Cheng-Zhi; Li, Qing-Zhong; Xu, Jing-Yuan
Journal of Photochemistry and Photobiology A: Chemistry (2021113576 doi
 
Single crystal, Hirshfeld surface, DFT analyses of (E)-2-(2-chloro-6-fluorobenzylidene)hydrazinecarbothioamide: Elastase inhibition and DNA binding studies
Ujan, Rabail; Arshad, Nasima; Perveen, Fouzia; Abbas, Qamar; Channar, Pervaiz Ali; Saeed, Aamer; Farooqi, Shahid I.; Channar, Kashif Ali; Hökelek, Tuncer; Flörke, Ulrich
Journal of Physical Organic Chemistry n/a (n/a) (2021e4296 doi
 
In Silico Analysis Towards Exploring Potential β Secretase 1 (BACE1) Inhibitors; The Cause of Alzhemier Disease
Frimayanti, Neni; Aryani, Fina; Rishanti, Nina; Yaeghoobi, Marzieh
Journal of Physics: Conference Series 2049 (1) (2021012011 doi
 
Design, Synthesis and Gibberellin-Like Activity of Novel 1-Substituted 3-[3-(Trifluoromethyl)phenyl]thiourea Derivatives
Yang, Zhikun; Xu, Jiahui; Bai, Yumeng; Wang, Zhao; Duan, Liusheng; Tan, Weiming
Journal of Plant Growth Regulation (2021doi
 
Hemolymph proteins: An overview across marine arthropods and molluscs
Gianazza, Elisabetta; Eberini, Ivano; Palazzolo, Luca; Miller, Ingrid
Journal of Proteomics 245 (2021104294 doi
 
Beneficial effects of minocycline on the ovary of polycystic ovary syndrome mouse model: Molecular docking analysis and evaluation of TNF-α, TNFR2, TLR-4 gene expression
Khajouei, Azadeh; Hosseini, Elham; Abdizadeh, Tooba; Kian, Mahdie; Ghasemi, Sorayya
Journal of Reproductive Immunology 144 (2021103289 doi
 
Supercritical fluid extraction–supercritical fluid chromatography of saliva: Single quadrupole MS monitoring of caffeine for gastric emptying studies†
Hofstetter, Robert K.; Schulig, Lukas; Bethmann, Jonas; Grimm, Michael; Sager, Maximilian; Aude, Philipp; Keßler, Rebecca; Kim, Simon; Weitschies, Werner; Link, Andreas
Journal of Separation Science n/a (n/a) (2021doi
 
Effective detection of tyrosinase by Keggin-type polyoxometalate-based electrochemical sensor
Cai, Sixue; Chen, Xiaowen; Wang, Li; Xie, Lefang; Liu, Jing; Zheng, Jiachun
Journal of Solid State Electrochemistry (2021doi
 
Molecular Modeling Studies of C-Glycosylfavone Derivatives as GSK-3β Inhibitors Based on QSAR and Docking Analysis
El Aissouq, Abdellah; Chedadi, Oussama; Kasmi, Rania; Elmchichi, Larbi; En-nahli, Fatima; Goudzal, Amina; Bouachrine, Mohammed; Ouammou, Abdelkrim; Khalil, Fouad
Journal of Solution Chemistry (2021doi
 
Application of Experimental Design Approaches and in Silico Molecular Docking on the Host-Guest Complexes with Cyclodextrin for the Analysis of Benazepril Hydrochloride in Pharmaceutical Formulation
Elsonbaty, Ahmed; Attala, Khaled
Journal of The Electrochemical Society (2021doi
 
Electrochemical Determination of Amprolium Hydrochloride in Chicken Meats and Eggs: Food Safety Control and Theoretical Study
Elsonbaty, Ahmed; Abdelraoof, Ahmed; Abdulwahab, Sara; Hassan, Wafaa S.; Elssa, Maya S.
Journal of The Electrochemical Society (2021doi
 
Species-specific valid ternary interactions of HIV-1 Env-gp120, CD4, and CCR5 as revealed by an adaptive single-amino acid substitution at the V3 loop tip
Koma, Takaaki; Yokoyama, Masaru; Kotani, Osamu; Doi, Naoya; Nakanishi, Nina; Okubo, Hayato; Adachi, Shun; Adachi, Akio; Sato, Hironori; Nomaguchi, Masako
Journal of Virology (2021JVI.02177-20 doi
 
Conversion of RNA Aptamer into Modified DNA Aptamers Provides for Prolonged Stability and Enhanced Antitumor Activity
Amero, Paola; Lokesh, Ganesh L. R.; Chaudhari, Rajan R.; Cardenas-Zuniga, Roberto; Schubert, Thomas; Attia, Yasmin M.; Montalvo-Gonzalez, Efigenia; Elsayed, Abdelrahman M.; Ivan, Cristina; Wang, Zhihui; Cristini, Vittorio; Franciscis, Vittorio de; Zhang, Shuxing; Volk, David E.; Mitra, Rahul; Rodriguez-Aguayo, Cristian; Sood, Anil K.; Lopez-Berestein, Gabriel
Journal of the American Chemical Society (2021doi
 
Investigation into Small Molecule Isomeric Glucuronide Metabolite Differentiation Using In Silico and Experimental Collision Cross-Section Values
Connolly, John R. F. B.; Munoz-Muriedas, Jordi; Lapthorn, Cris; Higton, David; Vissers, Johannes P. C.; Webb, Alison; Beaumont, Claire; Dear, Gordon J.
Journal of the American Society for Mass Spectrometry (2021doi
 
Cytotoxicity, anti-microbial studies of M(II)-dithiocarbamate complexes, and molecular docking study against SARS COV2 RNA-dependent RNA polymerase
Al-Janabi, Ahmed S. M.; Saleh, Abdulrahman M.; Hatshan, Mohammad R.
Journal of the Chinese Chemical Society n/a (n/a) (2021doi
 
Enhanced mosquitocidal efficacy of pyrethroid insecticides by nanometric emulsion preparation towards Culex pipiens larvae with biochemical and molecular docking studies
Taktak, Nehad E. M.; Badawy, Mohamed E. I.; Awad, Osama M.; Abou El-Ela, Nadia E.; Abdallah, Salwa M.
Journal of the Egyptian Public Health Association 96 (1) (202121 doi
 
Molecular Docking Studies of HIV TAT and sitagliptin nano-formula as potential therapeutic targeting SARS-CoV2 protease
Asfour, Hani Z.; Alhakamy, Nabil A.; Eljaaly, Khalid; Aloafi, Ahmed L.; Tantawy, Mohamed A.; Hussein, Khulood S.; Aldarmahi, Ahmed A.; Elfaky, Mahmoud A.
Journal of the Indian Chemical Society (2021100119 doi
 
Thiochromene candidates: design, synthesis, antimicrobial potential and in silico docking study
Bakr, Rania B.; Azab, Islam H. El; Elkanzi, Nadia A. A.
Journal of the Iranian Chemical Society (2021doi
 
Aryl hydrazones linked thiazolyl coumarin hybrids as potential urease inhibitors
Salar, Uzma; Qureshi, Bakhtawer; Khan, Khalid Mohammed; Lodhi, Muhammad Arif; Ul‑Haq, Zaheer; Khan, Farman Ali; Naz, Fouzia; Taha, Muhammad; Perveen, Shahnaz; Hussain, Shafqat
Journal of the Iranian Chemical Society (2021doi
 
Synthesis, molecular docking, and in silico ADME prediction of some fused pyrazolo[1,5-a]pyrimidine and pyrazole derivatives as potential antimicrobial agents
Hassan, Ashraf S.; Morsy, Nesrin M.; Awad, Hassan M.; Ragab, Ahmed
Journal of the Iranian Chemical Society (2021doi
 
Synthesis, antimicrobial and antiproliferative activities, molecular docking, and computational studies of novel heterocycles
Fahim, Asmaa M.; Tolan, Hala E. M.; Awad, Hanem; Ismael, Eman H. I.
Journal of the Iranian Chemical Society (2021doi
 
Synthesis, characterization, in vitro biological and molecular docking evaluation of N,N'-(ethane-1,2-diyl)bis(benzamides)
Aziz, Hamid; Saeed, Aamer; Jabeen, Farukh; Ullah, Nazif; Rehman, Ashfaq Ur
Journal of the Iranian Chemical Society (2021doi
 
Theoretical and experimental approaches of new Schiff bases: efficient synthesis, X-ray structures, DFT, molecular modeling and ADMET studies
Dege, Necmi; Raza, Muhammad Asam; Doğan, Onur Erman; Ağar, Tuğgan; Mumtaz, Muhammad Waseem
Journal of the Iranian Chemical Society (2021doi
 
Synthesis, characterization, in vitro biological and computational evaluation of 5-benzyl-4-(benzylideneamino)-2H-1,2,4-triazole-3(4H)-thiones
Aziz, Hamid; Saeed, Aamer; Rehman, Ashfaq Ur; Jabeen, Farukh; Nasir, Bakht; Khan, Ashraf Ullah; Khan, Ismat Ullah
Journal of the Iranian Chemical Society (2021doi
 
Probing the potential toxicity by charactering the binding mechanism of sodium dehydroacetate to human serum albumin
Xu, Mengchen; Cui, Zhaohao; Xiao, Yihua; Liu, Changqing; Liu, Rutao; Zong, Wansong
Journal of the Science of Food and Agriculture n/a (n/a) (2021doi
 
Genotype–phenotype correlation in WT1 exon 8 to 9 missense variants
Nagano, China; Takaoka, Yutaka; Kamei, Koichi; Hamada, Riku; Ichikawa, Daisuke; Tanaka, Kazuki; Aoto, Yuya; Ishiko, Shinya; Rossanti, Rini; Sakakibara, Nana; Okada, Eri; Horinouchi, Tomoko; Yamamura, Tomohiko; Tsuji, Yurika; Noguchi, Yuko; Ishimori, Shingo; Nagase, Hiroaki; Ninchoji, Takeshi; Iijima, Kazumoto; Nozu, Kandai
Kidney International Reports (2021doi
 
QSAR-based Physicochemical Properties of Isothiocyanate Antimicrobials against Gram-Negative and Gram-Positive Bacteria
Andini, Silvia; Araya-Cloutier, Carla; Lay, Bianca; Vreeke, Gijs; Hageman, Jos; Vincken, Jean-Paul
LWT (2021111222 doi
 
Probing IgG1 FC–Multimodal Nanoparticle Interactions: A Combined Nuclear Magnetic Resonance and Molecular Dynamics Simulations Approach
Gudhka, Ronak B.; Vats, Mayank; Bilodeau, Camille L.; McCallum, Scott A.; McCoy, Mark A.; Roush, David J.; Snyder, Mark A.; Cramer, Steven M.
Langmuir (2021doi
 
In Silico Based Structural and Fingerprint Analysis of Structurally Diverse AT1 inhibitors
Narayana Subbiah Hari Narayana, Moorthy
Letters in Drug Design & Discovery 18 (1) (202193-103 doi
 
Computational Studies on Isolated Compounds of Sclerochloa dura; their Efficacy towards Carbonic Anhydrase Inhibition and Anti-cancer Drug Targets
Ali, Majid; Zaidi, Asma; Farooq, Umar; Sarwar, Rizwana; Bukhari, Majid Syed
Letters in Drug Design & Discovery 18 (12) (20211107-1116 doi
 
VEGFR-Mediated Cytotoxic Activity of Pulicaria undulata Isolated Metabolites: A Biological Evaluation and In Silico Study
Elhady, Sameh S.; Abdelhameed, Reda F. A.; Zekry, Salwa H.; Ibrahim, Amany K.; Habib, Eman S.; Darwish, Khaled M.; Hazem, Reem M.; Mohammad, Khadijah A.; Hassanean, Hashim A.; Ahmed, Safwat A.
Life 11 (8) (2021doi
 
EGFR/VEGFR-2 dual inhibitor and apoptotic inducer: Design, synthesis, anticancer activity and docking study of new 2-thioxoimidazolidin-4one derivatives
Mourad, Ahmed A. E.; Farouk, N. A.; El-Sayed, El-Sherbiny H.; Mahdy, Ahmed R. E.
Life Sciences 277 (2021119531 doi
 
Nuclear magnetic resonance free ligand conformations and atomic resolution dynamics
Balazs, A. Y. S.; Davies, N. L.; Longmire, D.; Packer, M. J.; Chiarparin, E.
Magn. Reson. 2 (1) (2021489-498 doi
 
Molecular Characterization of the Von Willebrand Factor Type D Domain of Vitellogenin from Takifugu flavidus
Qiao, Kun; Jiang, Caiyun; Xu, Min; Chen, Bei; Qiu, Wenhui; Su, Yongchang; Hao, Hua; Lin, Zhiyong; Cai, Shuilin; Su, Jie; Liu, Zhiyu; Huang, Wenshu
Marine Drugs 19 (4) (2021doi
 
ACE Inhibitory Peptide from Skin Collagen Hydrolysate of Takifugu bimaculatus as Potential for Protecting HUVECs Injury
Cai, Shuilin; Pan, Nan; Xu, Min; Su, Yongchang; Qiao, Kun; Chen, Bei; Zheng, Bingde; Xiao, Meitian; Liu, Zhiyu
Marine Drugs 19 (12) (2021doi
 
Structure-Activity Relationships of Holothuroid’s Triterpene Glycosides and Some In Silico Insights Obtained by Molecular Dynamics Study on the Mechanisms of Their Membranolytic Action
Zelepuga, Elena A.; Silchenko, Alexandra S.; Avilov, Sergey A.; Kalinin, Vladimir I.
Marine Drugs 19 (11) (2021doi
 
New Cytotoxic Cytochalasans from a Plant-Associated Fungus Chaetomium globosum kz-19
Li, Tantan; Wang, Yun; Li, Li; Tang, Mengyue; Meng, Qinghong; Zhang, Cun; Hua, Erbing; Pei, Yuehu; Sun, Yi
Marine Drugs 19 (8) (2021doi
 
In Vitro Anti-Orthohantavirus Activity of the High-and Low-Molecular-Weight Fractions of Fucoidan from the Brown Alga Fucus evanescens
Krylova, Natalia V.; Silchenko, Artem S.; Pott, Anastasia B.; Ermakova, Svetlana P.; Iunikhina, Olga V.; Rasin, Anton B.; Kompanets, Galina G.; Likhatskaya, Galina N.; Shchelkanov, Mikhail Y.
Marine Drugs 19 (10) (2021doi
 
h-BN nanosheets doped with transition metals for environmental remediation; a DFT approach and molecular docking analysis
Hassan, Jahanzeb; Naz, Sadia; Haider, Ali; Raza, Ali; Ul-Hamid, Anwar; Qumar, Usman; Haider, Junaid; Goumri-Said, Souraya; Kanoun, Mohammed Benali; Ikram, Muhammad
Materials Science and Engineering: B 272 (2021115365 doi
 
Synthesis, characterization and molecular docking of new gold complexes as a breast anticancer
Abdulqader, Abdulqader M.; Jasim, Mohammed N.; Abdurahman, Amenah M.
Materials Today: Proceedings (2021doi
 
Novel platinum complexes: Synthesis, characterization and molecular docking
Jasim, Mohammed N.; Abdulqader, Abdulqader M.; Awad, Mohammed A.
Materials Today: Proceedings (2021doi
 
Mathematical Multidimensional Modelling and Structural Artificial Intelligence Pipelines Provide Insights for the Designing of Highly Specific AntiSARS-CoV2 Agents
Vlachakis, Dimitrios; Vlamos, Panayiotis
Mathematics in Computer Science (2021doi
 
Novel antimicrobial ciprofloxacin-pyridinium quaternary ammonium salts with improved physicochemical properties and DNA gyrase inhibitory activity
Ezelarab, Hend A. A.; Abbas, Samar H.; Abourehab, Mohammed A. S.; Badr, Mohamed; Sureram, Sanya; Hongmanee, Poonpilas; Kittakoop, Prasat; Abuo-Rahma, Gamal El-Din A.; Hassan, Heba A.
Medicinal Chemistry Research (2021doi
 
Structure–activity relationship studies on Pd176252 derivatives leading to discovery of novel GRP receptor antagonist with potent anticancer activity
Yu, Ming-jun; Li, Chao; He, Meng; Zhu, Yu-ting; Yang, Rui; Deng, Sheng-song; Meng, Xiao-ming; Yao, Ri-sheng
Medicinal Chemistry Research (2021doi
 
Design, synthesis, in vitro determination and molecular docking studies of 4-(1-(tert-butyl)-3-phenyl-1H-pyrazol-4-yl) pyridine derivatives with terminal sulfonamide derivatives in LPS-induced RAW264.7 macrophage cells
Mersal, Karim I.; Abdel-Maksoud, Mohammed S.; Ali, Eslam M. H.; Ammar, Usama M.; Zaraei, Seyed-Omar; Kim, Jae-Min; Kim, Su-Yeon; Lee, Kyung-Tae; Lee, Kwan Hyi; Kim, Si-Won; Park, Hyun-Mee; Ji, Mi-Jung; Oh, Chang-Hyun
Medicinal Chemistry Research (2021doi
 
Dual monoamine oxidase B and acetylcholine esterase inhibitors for treating movement and cognition deficits in a C. elegans model of Parkinson’s disease
Boos, Jacob R.; Shubbar, Ahmed; Geldenhuys, Werner J.
Medicinal Chemistry Research (2021doi
 
Design and synthesis of new 1,4,5-trisubstituted triazole-bearing benzenesulphonamide moiety as selective COX-2 inhibitors
Bekheit, Mohamed S.; Mohamed, Hanan A.; Abdel-Wahab, Bakr F.; Fouad, Marwa A.
Medicinal Chemistry Research (2021doi
 
Repositioning of Isatin hybrids as novel anti-tubercular agents overcoming pre-existing antibiotics resistance
Kumar, Rakesh; Takkar, Priya
Medicinal Chemistry Research (2021doi
 
New amino acid clubbed Schiff bases inhibit carbonic anhydrase II, α-glucosidase, and urease enzymes: in silico and in vitro
Rafiq, Kashif; Khan, Majid; Muhammed, Niaz; Khan, Ajmal; Ur Rehman, Najeeb; Al-Yahyaei, Balqees Essa Mohammad; Khiat, Mohammed; Halim, Sobia Ahsan; Shah, Zarbad; Csuk, Rene; Al-Harrasi, Ahmed
Medicinal Chemistry Research (2021doi
 
Structural bioinformatics used to predict the protein targets of remdesivir and flavones in SARS-CoV-2 infection
Speranta, Avram; Manoliu, Laura; Sogor, Catalina; Mernea, Maria; Seiman, Corina Duda; Seiman, Daniel Duda; Chifiriuc, Carmen
Medicinal chemistry (Shariqah (United Arab Emirates)) (2021doi
 
Anti-Tumor Effects of Ginsenoside 20(S)-Protopanaxadiol and 1,25-Dihydroxyvitamin D3 Combination in Castration Resistant Prostate Cancer
Ben-Eltriki, Mohamed; Deb, Subrata; Shankar, Gehana; Meckling, Gray; Hassona, Mohamed; Yamazaki, Takeshi; Fazli, Ladan; Chin, Mei Y.; Tomlinson Guns, Emma S.
Medicines 8 (6) (2021doi
 
Antiparkinsonian activity of Cucurbita pepo seeds along with possible underlying mechanism
Saleem, Uzma; Shehzad, Aisha; Shah, Shahid; Raza, Zohaib; Shah, Muhammad Ajmal; Bibi, Shabana; Chauhdary, Zunera; Ahmad, Bashir
Metabolic Brain Disease (2021doi
 
Engineering promiscuity of chloramphenicol acetyltransferase for microbial designer ester biosynthesis
Seo, Hyeongmin; Lee, Jong-Won; Giannone, Richard J.; Dunlap, Noah J.; Trinh, Cong T.
Metabolic Engineering (2021doi
 
Manipulating fatty-acid profile at unit chain-length resolution in the model industrial oleaginous microalgae Nannochloropsis
Wang, Qintao; Feng, Yanbin; Lu, Yandu; Xin, Yi; Shen, Chen; Wei, Li; Liu, Yuxue; Lv, Nana; Du, Xuefeng; Zhu, Wenqiang; Jeong, Byeong-ryool; Xue, Song; Xu, Jian
Metabolic Engineering (2021doi
 
Interaction of Quinolones Carrying New R1 Group with Mycobacterium leprae DNA Gyrase
Park, Jong-Hoon; Yamaguchi, Tomoyuki; Ouchi, Yuki; Koide, Kentaro; Pachanon, Ruttana; Chizimu, Joseph Yamweka; Mori, Shigetarou; Kim, Hyun; Mukai, Tetsu; Nakajima, Chie; Suzuki, Yasuhiko
Microbial Drug Resistance (2021doi
 
Pharmacophore Investigations of Potential COVID-19 RNA Polymerase  (Rdrp) Inhibitors: Repurposing FDA-Approved Drugs
Kouznetsova, Valentina L.; Kellogg, Caroline; Zhang, Aidan; Tatineni, Mahidhar; Miller, Mark A.; Tsigelny, Igor F.
Microbiol. Infect. Dis. 5 (20211-9
 
A 1,8-naphthalimide based fluorescent probe for sensing tyrosinase in zebrafish
Cao, Jing; Gong, Jiajia; Fu, Nanyan
Microchemical Journal (2021107007 doi
 
Anti-Methanogenic Effect of Phytochemicals on Methyl-Coenzyme M Reductase—Potential: In Silico and Molecular Docking Studies for Environmental Protection
Dinakarkumar, Yuvaraj; Rajabathar, Jothi R.; Arokiyaraj, Selvaraj; Jeyaraj, Iyyappan; Anjaneyulu, Sai R.; Sandeep, Shadakshari; Karthik, Chimatahalli S.; Appaturi, Jimmy N.; Wilson, Lee D.
Micromachines 12 (11) (2021doi
 
Structure–Activity Relationship Studies on Novel Antiviral Agents for Norovirus Infections
Ferla, Salvatore; Varricchio, Carmine; Knight, William; Ho, Pui K.; Saporito, Fabiana; Tropea, Beatrice; Fagan, Giulio; Flude, Ben M.; Bevilacqua, Federica; Santos-Ferreira, Nanci; Van Dycke, Jana; Neyts, Johan; Brancale, Andrea; Rocha-Pereira, Joana; Bassetto, Marcella
Microorganisms 9 (9) (2021doi
 
Identification of a Novel Therapeutic Target against XDR Salmonella Typhi H58 Using Genomics Driven Approach Followed Up by Natural Products Virtual Screening
Jalal, Khurshid; Khan, Kanwal; Hassam, Muhammad; Abbas, Muhammad N.; Uddin, Reaz; Khusro, Ameer; Sahibzada, Muhammad U.; Gajdács, Márió
Microorganisms 9 (12) (2021doi
 
(E)-4-(3-(3-(4-Methoxyphenyl)acryloyl)phenoxy)butyl 2-Hydroxybenzoate
Ikhtiarudin, Ihsan; Dona, Rahma; Frimayanti, Neni; Utami, Rahayu; Susanti, Emma; Mentari, Mentari; Nurmaida, Nurmaida; Agistia, Nesa; Herfindo, Noval; Zamri, Adel
Molbank 2021 (1) (2021doi
 
CircCD44 plays oncogenic roles in triple-negative breast cancer by modulating the miR-502–5p/KRAS and IGF2BP2/Myc axes
Li, Jie; Gao, Xinya; Zhang, Zhanqiang; Lai, Yuanhui; Lin, Xunxun; Lin, Bo; Ma, Maoguang; Liang, Xiaoli; Li, Xixi; Lv, Weiming; Lin, Ying; Zhang, Nu
Molecular Cancer 20 (1) (2021138 doi
 
The discovery of a novel anti-metastatic Bcl3 inhibitor
Soukupová, Jitka; Bordoni, Cinzia; Turnham, Daniel J.; Yang, William W.; Seaton, Gillian; Gruca, Aleksandra; French, Rhiannon; Lee, Kok Yung; Varnava, Athina; Piggott, Luke; Clarkson, Richard W. E.; Westwell, Andrew D.; Brancale, Andrea
Molecular Cancer Therapeutics (2021molcanther.0283.2020 doi
 
Abstract LBA033: YM155 induces DNA damage and cell death in anaplastic thyroid cancer cells by inhibiting DNA topoisomerase IIα at the ATP binding site
Mackay, Ryan; Weinberger, Paul; Mahdavian, Elahe; Xu, Qinqin
Molecular Cancer Therapeutics 20 (12 Supplement) (2021LBA033 doi
 
Choline kinase alpha 2 acts as a protein kinase to promote lipolysis of lipid droplets
Liu, Rui; Lee, Jong-Ho; Li, Jingyi; Yu, Rilei; Tan, Lin; Xia, Yan; Zheng, Yanhua; Bian, Xue-Li; Lorenzi, Philip L.; Chen, Qianming; Lu, Zhimin
Molecular Cell (2021doi
 
The role of machine learning method in the synthesis and biological ınvestigation of heterocyclic compounds
Mermer, Arif
Molecular Diversity (2021doi
 
Thiazolidine-2,4-dione-linked ciprofloxacin derivatives with broad-spectrum antibacterial, MRSA and topoisomerase inhibitory activities
Aziz, Hossameldin A.; El-Saghier, Ahmed M. M.; Badr, Mohamed; Abuo-Rahma, Gamal El-Din A.; Shoman, Mai E.
Molecular Diversity (2021doi
 
Computational strategies for the discovery of biological functions of health foods, nutraceuticals and cosmeceuticals: a review
Carpio, Laureano E.; Sanz, Yolanda; Gozalbes, Rafael; Barigye, Stephen J.
Molecular Diversity (2021doi
 
Pharmacoinformatics-based identification of transmembrane protease serine-2 inhibitors from Morus Alba as SARS-CoV-2 cell entry inhibitors
Shakya, Anshul; Chikhale, Rupesh V.; Bhat, Hans Raj; Alasmary, Fatmah Ali; Almutairi, Tahani Mazyad; Ghosh, Surajit Kumar; Alhajri, Hassna Mohammed; Alissa, Siham A.; Nagar, Shuchi; Islam, Md Ataul
Molecular Diversity (2021doi
 
Synthesis of novel antioxidant and antitumor 5-aminopyrazole derivatives, 2D/3D QSAR, and molecular docking
Fekri, Ahmed; Keshk, Eman M.; Khalil, Abdel-Galil M.; Taha, Israa
Molecular Diversity (2021doi
 
Dihydroquinazolin-4(1H)-one derivatives as novel and potential leads for diabetic management
Babatunde, Oluwatoyin; Hameed, Shehryar; Salar, Uzma; Chigurupati, Sridevi; Wadood, Abdul; Rehman, Ashfaq Ur; Venugopal, Vijayan; Khan, Khalid Mohammed; Taha, Muhammad; Perveen, Shahnaz
Molecular Diversity (2021doi
 
Predicting blood-to-plasma concentration ratios of drugs from chemical structures and volumes of distribution in humans
Mamada, Hideaki; Iwamoto, Kazuhiko; Nomura, Yukihiro; Uesawa, Yoshihiro
Molecular Diversity (2021doi
 
Classification models and SAR analysis on CysLT1 receptor antagonists using machine learning algorithms
Wang, Hongzhao; Qin, Zijian; Yan, Aixia
Molecular Diversity (2021doi
 
Vanishing white matter: Eukaryotic initiation factor 2B model and the impact of missense mutations
Slynko, Inna; Nguyen, Stephanie; Hamilton, Eline M. C.; Wisse, Lisanne E.; de Esch, Iwan J. P.; de Graaf, Chris; Bruning, John B.; Proud, Christopher G.; Abbink, Truus E. M.; van der Knaap, Marjo S.
Molecular Genetics & Genomic Medicine n/a (n/a) (2021e1593 doi
 
ACE2-Variants Indicate Potential SARS-CoV-2-Susceptibility in Animals: A Molecular Dynamics Study
Pach, Szymon; Nguyen, Trung Ngoc; Trimpert, Jakob; Kunec, Dusan; Osterrieder, Nikolaus; Wolber, Gerhard
Molecular Informatics n/a (n/a) (2021doi
 
Synchronizing In Silico, In Vitro, and In Vivo Studies for the Successful Nose to Brain Delivery of an Anticancer Molecule
Abd-algaleel, Shaymaa A.; Metwally, Abdelkader A.; Abdel-Bar, Hend Mohamed; Kassem, Dina H.; Hathout, Rania M.
Molecular Pharmaceutics (2021doi
 
Ocular Pharmacokinetics of Intravitreally Injected Protein Therapeutics: Comparison among Standard-of-Care Formats
Jakubiak, Paulina; Alvarez-Sánchez, Rubén; Fueth, Matthias; Broders, Olaf; Kettenberger, Hubert; Stubenrauch, Kay; Caruso, Antonello
Molecular Pharmaceutics (2021doi
 
Suppression of Electrostatic Mediated Antibody Liquid–Liquid Phase Separation by Charged and Noncharged Preferentially Excluded Excipients
Banks, Douglas D.; Cordia, Jon F.
Molecular Pharmaceutics (2021doi
 
The dopamine transporter gene SLC6A3: multidisease risks
Reith, Maarten E. A.; Kortagere, Sandhya; Wiers, Corinde E.; Sun, Hui; Kurian, Manju A.; Galli, Aurelio; Volkow, Nora D.; Lin, Zhicheng
Molecular Psychiatry (2021doi
 
Systemic delivery of antagomirs during blood brain barrier disruption is disease-modifying in experimental epilepsy
Reschke, Cristina R.; Silva, Luiz F. A.; Vangoor, Vamshidhar R.; Rosso, Massimo; David, Bastian; Cavanagh, Brenton L.; Connolly, Niamh M. C.; Brennan, Gary P.; Sanz-Rodriguez, Amaya; Mooney, Catherine; Batool, Aasia; Greene, Chris; Brennan, Marian; Conroy, Ronan M.; Rüber, Theodor; Prehn, Jochen H. M.; Campbell, Matthew; Pasterkamp, R. Jeroen; Henshall, David C.
Molecular Therapy (2021doi
 
Systemic delivery of antagomirs during blood-brain barrier disruption is disease-modifying in experimental epilepsy
Reschke, Cristina R.; Silva, Luiz F. A.; Vangoor, Vamshidhar R.; Rosso, Massimo; David, Bastian; Cavanagh, Brenton L.; Connolly, Niamh M. C.; Brennan, Gary P.; Sanz-Rodriguez, Amaya; Mooney, Catherine; Batool, Aasia; Greene, Chris; Brennan, Marian; Conroy, Ronan M.; Rüber, Theodor; Prehn, Jochen H. M.; Campbell, Matthew; Pasterkamp, R. Jeroen; Henshall, David C.
Molecular Therapy (2021doi
 
Triosephosphate isomerase as a therapeutic target against trichomoniasis
Benítez-Cardoza, Claudia G.; Brieba, Luis G.; Arroyo, Rossana; Rojo-Domínguez, Arturo; Vique-Sánchez, José L.
Molecular and Biochemical Parasitology (2021111413 doi
 
Effect of the drug cyclophosphamide on the activity of porcine kidney betaine aldehyde dehydrogenase
Cruz-Valencia, Ramses; Arvizu-Flores, Aldo A.; Rosas-Rodríguez, Jesús A.; Valenzuela-Soto, Elisa M.
Molecular and Cellular Biochemistry (2021doi
 
Development of new hetero-steroid hybrids with antiproliferative activity against MCF-7 breast cancer cells
Mustafa, Muhamad; El-Kardocy, Ahmed; Mostafa, Yaser A.
Monatshefte für Chemie (2021doi
 
Innovative Teacher Education with the Augmented Reality Device Microsoft HoloLens—Results of an Exploratory Study and Pedagogical Considerations
Wyss, Corinne; Bührer, Wolfgang; Furrer, Florian; Degonda, Adrian; Hiss, Jan A.
Multimodal Technologies and Interaction 5 (8) (2021doi
 
Silver Decorated 2D Nanosheets of GO and MoS2 serve as Nanocatalyst for Water Treatment and Antimicrobial Applications as ascertained with Molecular Docking Evaluation
Qumar, Usman; Hassan, Jahanzeb; Naz, Sadia; Haider, Ali; Raza, Ali; Ul-Hamid, Anwar; Haider, Junaid; Shahzadi, Iram; Ahmad, Iqbal; Ikram, Muhammad
Nanotechnology (2021doi
 
Chemical Constituents Isolated from the Leaves of Toricellia angulata Oliv. var. intermedia (Harms.) Hu
Han, Zhong-Yao; Zhou, Fu-Jun; Guo, Yuanqiang; Yang, Zheng-Min; Cao, Fang; Yu, Yue-Sheng; Li, Yan
Natural Product Communications 16 (10) (20211934578X211045464 doi
 
Natural metabolites from the soft coral Nephthea sp. as potential SARS-CoV-2 main protease inhibitors
Abdelhafez, Omnia Hesham; Fahim, John Refaat; Mustafa, Muhamad; AboulMagd, Asmaa M.; Desoukey, Samar Yehia; Hayallah, Alaa M.; Kamel, Mohamed Salah; Abdelmohsen, Usama Ramadan
Natural Product Research (20211-4 doi
 
Two new ent-kaurane-type diterpene diastereomers isolated from Coffea canephora
Nguyen, Thi Anh Tuyet; Hoang, Minh Hao; Luc, Thi Tuyen; Dang, Thi Kim Ngan; Nguyen, Thi My Tang; Vo, Thi Nga
Natural Product Research (20211-8 doi
 
Potential of (Citrus nobilis Lour × Citrus deliciosa Tenora) metabolites on COVID-19 virus main protease supported by in silico analysis
El-Hawary, Seham S.; Issa, Marwa Y.; Ebrahim, Hanaa S.; Mohammed, Anber F.; Hayallah, Alaa M.; El-Kadder, Essam M. Abd; Sayed, Ahmed M.; Abdelmohsen, Usama Ramadan
Natural Product Research (20211-5 doi
 
Exploration of targets and molecular mechanisms of cinnamaldehyde in overcoming fulvestrant-resistant breast cancer: a bioinformatics study
Hermawan, Adam; Putri, Herwandhani; Utomo, Rohmad Yudi
Network Modeling Analysis in Health Informatics and Bioinformatics 10 (1) (202130 doi
 
Evaluation of the combined activity of benzimidazole arylhydrazones as new anti-Parkinsonian agents: monoamine oxidase-B inhibition, neuroprotection and oxidative stress modulation
Anastassova, Neda; Aluani, Denitsa; Kostadinov, Anton; Rangelov, Miroslav; Todorova, Nadezhda; Hristova-Avakumova, Nadya; Argirova, Maria; Lumov, Nikolay; Kondeva-Burdina, Magdalena; Tzankova, Virginia; Yancheva, Denitsa
Neural Regeneration Research 16 (11) (20212299-2309 doi
 
Drotaverine Inhibitor of PDE4: Reverses the Streptozotocin Induced Alzheimer’s Disease in Mice
Nazir, Samra; Anwar, Fareeha; Saleem, Uzma; Ahmad, Bashir; Raza, Zohaib; Sanawar, Maham; Rehman, Artta ur; Ismail, Tariq
Neurochemical Research (2021doi
 
Attenuation of nociceptive and paclitaxel-induced neuropathic pain by targeting inflammatory, CGRP and Substance P signaling using 3-Hydroxyflavone
Ullah, Rahim; Ali, Gowhar; Subhan, Fazal; Naveed, Muhammad; Khan, Ajmal; Khan, Jawad; Halim, Sobia Ahsan; Ahmad, Nisar; Zakiullah; Al-Harrasi, Ahmed
Neurochemistry International (2021104981 doi
 
Hemopressin as a breakthrough for the cannabinoid field
Heimann, Andrea S.; Dale, Camila S.; Guimarães, Francisco S.; Reis, Ricardo A. M.; Navon, Ami; Shmuelov, Michal A.; Rioli, Vanessa; Gomes, Ivone; Devi, Lakshmi L.; Ferro, Emer S.
Neuropharmacology 183 (2021108406 doi
 
Identification of novel Src, Bcl-2 dual inhibitors by Pharmacophore Model, Molecular Docking, and Molecular Dynamics Simulations
Zhang, Lichuan; Zhang, Haoran; Gao, Chenglong; Kang, Congmin; Yu, Rilei
New Journal of Chemistry (2021doi
 
Catalyst-free and multicomponent synthesis of 3-aminoalkylated indoles via Mannich-type reaction: multitargeted anticancer, tyrosinase and α-glucosidase inhibitory activities
Hoang, Dung Thi-Kim; Huynh, Kim-Chi T.; Ngo, Huy Kim-Khanh; Nguyen, Phuc Hoang; Dang, Khanh Hoai; Phung, Trung Van; Thai, Minh Khac
New Journal of Chemistry (2021doi
 
Synthesis, in vitro anti-plasmodial potency, in silico cum SPR binding with inhibition of PfPyridoxal synthase, and rapid parasiticidal action by 3,5-Bis {(E) arylidene}-N-methyl-4-piperidones
Rokkam, Siva Kumar; Yadav, Mamta; Joshi, Mayank; Roychoudhury, Angshuman; Sahal, Dinkar; Golakoti, Nageswara Rao
New Journal of Chemistry (2021doi
 
The antimicrobial potential and pharmacokinetic profiles of novel quinoline-based scaffolds: synthesis and in silico mechanistic studies as dual DNA gyrase and DHFR inhibitors
El-Shershaby, Mohamed H.; El-Gamal, Kamal M.; Bayoumi, Ashraf H.; El-Adl, Khaled; Alswah, Mohamed; Ahmed, Hany E. A.; Al-Karmalamy, Ahmed A.; Abulkhair, Hamada S.
New Journal of Chemistry (2021doi
 
Regioselectivity of aminomethylation in 3-acetyl-7-hydroxycoumarins: Mannich bases and Betti bases
Gao, Fan; Tao, Deng; Ju, Cheng; Yang, Beibei; Bao, Xiu-Qi; Zhang, Dan; Zhang, Tian-tai; Li, Li
New Journal of Chemistry (2021doi
 
Cordyline fruticose (L.) A. Chev. Leaves: Isolation, HPLC/MS profiling and evaluation of nephroprotective and hepatoprotective activities supported by molecular docking
Raslan, Mona; Fikry, Rehab; Al-Karmalawy, Ahmed A.; El-Ebeedy, Dalia; Metwaly, Angham G.; Elkateeb, Nourhan M.; Ghanem, Aml Ahmed; Elghaish, Reem A.; Abd El Maksoud, Ahmed
New Journal of Chemistry (2021doi
 
Design, synthesis, antibacterial activity evaluation and molecular modeling studies of new sulfonamides containing sulfathiazole moiety
Meşeli, Tuğba; Doğan, Şengül Dilem; Gündüz, Miyase Gözde; Onal, Zulbiye; Bogojevic, Sanja Skaro; Noonan, Theresa; Vojnovic, Sandra; Wolber, Gerhard; Nikodinovic-Runic, Jasmina
New Journal of Chemistry (2021doi
 
Design and Synthesis of a New Series of 3,5-Disubstituted-1,2,4-Oxadiazoles as Potential Colchicine Binding Site Inhibitors: Antiproliferative activity, Molecular docking, and SAR Studies
Diab, Rana Tarek; Abdelsamii, Zakaria; Abd-Elaal, Eatedal Hassan; Al-Karmalawy, Ahmed A.; AboDya, Nader Elmaghwry
New Journal of Chemistry (2021doi
 
CovPDB: a high-resolution coverage of the covalent protein–ligand interactome
Gao, Mingjie; Moumbock, Aurélien F A; Qaseem, Ammar; Xu, Qianqing; Günther, Stefan
Nucleic Acids Research (2021doi
 
DRAMP 3.0: an enhanced comprehensive data repository of antimicrobial peptides
Shi, Guobang; Kang, Xinyue; Dong, Fanyi; Liu, Yanchao; Zhu, Ning; Hu, Yuxuan; Xu, Hanmei; Lao, Xingzhen; Zheng, Heng
Nucleic Acids Research (2021doi
 
Small molecules inhibitors of the heterogeneous ribonuclear protein A18 (hnRNP A18): a regulator of protein translation and an immune checkpoint
Solano-Gonzalez, Eduardo; Coburn, Katherine M.; Yu, Wenbo; Wilson, Gerald M.; Nurmemmedov, Elmar; Kesari, Santosh; Chang, Elizabeth T.; MacKerell, Alexander D, Jr.; Weber, David J.; Carrier, France
Nucleic Acids Research (2021doi
 
Synthesis, anticancer activity and molecular docking of new triazolo[4,5-d]pyrimidines based thienopyrimidine system and their derived N-glycosides and thioglycosides
Khattab, Reham R.; Hassan, Allam A.; A. Osman, Dalia A.; Abdel-Megeid, Farouk M.; Awad, Hanem M.; Nossier, Eman S.; El-Sayed, Wael A.
Nucleosides, Nucleotides & Nucleic Acids (20211-24 doi
 
A Novel CD73 Inhibitor SHR170008 Suppresses Adenosine in Tumor and Enhances Anti-Tumor Activity with PD-1 Blockade in a Mouse Model of Breast Cancer
Suxing, Liu; Di, Li; Jian, Liu; Huiyun, Wang; Horecny, Ivana; Ru, Shen; Rumin, Zhang; Heping, Wu; Qiyue, Hu; Peng, Zhao; Fengqi, Zhang; Yinfa, Yan; Jun, Feng; Linghang, Zhuang; Jing, Li; Lianshan, Zhang; Weikang, Tao
OncoTargets and Therapy 14 (20214561-4574 doi
 
Therapeutic potential of endogenous hydrogen sulfide inhibition in breast cancer (Review)
Li, Ming; Liu, Ya; Deng, Yuying; Pan, Limin; Fu, Han; Han, Xue; Li, Yuxi; Shi, Haimei; Wang, Tianxiao
Oncol Rep 45 (5) (202168 doi
 
VTT-006, an anti-mitotic compound, binds to the Ndc80 complex and suppresses cancer cell growth in vitro
Laine, Leena J.; Mäki-Jouppila, Jenni H. E.; Kutvonen, Emma; Tiikkainen, Pekka; Nyholm, Thomas K. M.; Tien, Jerry F.; Umbreit, Neil T.; Härmä, Ville; Kallio, Lila; Davis, Trisha N.; Asbury, Charles L.; Poso, Antti; Gorbsky, Gary J.; Kallio, Marko J.
Oncoscience 8 (2021134-153 doi
 
Computational studies by molecular docking of some antiviral drugs with COVID-19 receptors are an approach to medication for COVID-19
Abdellatiif, Magda H.; Ali, Amena; Ali, Abuzer; Hussien, Mostafa A.
Open Chemistry 19 (1) (2021245-264 doi
 
Chiral Recognition of Dansyl Derivatives with an Amino Acid-Based Molecular Micelle: A Molecular Dynamics Investigation
Garcia, Mauro; Black, Nathan; Billiot, Eugene; Billiot, Fereshteh; Morris, Kevin F.; Fang, Yayin
Open Journal of Physical Chemistry 11 (202164-86 doi
 
Bactericidal urea crown ethers target phosphatidylethanolamine membrane lipids
Herschede, Sarah R.; Gneid, Hassan; Dent, Taylor; Jaeger, Ellen B.; Lawson, Louise B.; Busschaert, Nathalie
Organic & Biomolecular Chemistry (2021doi
 
Application of Machine Learning and Reaction Optimization for the Iterative Improvement of Enantioselectivity of Cinchona-Derived Phase Transfer Catalysts
Lexa, Katrina W.; Belyk, Kevin M.; Henle, Jeremy; Xiang, Bangping; Sheridan, Robert P.; Denmark, Scott E.; Ruck, Rebecca T.; Sherer, Edward C.
Organic Process Research & Development (2021doi
 
Inhibition of Vascular Smooth Muscle and Cancer Cell Proliferation by New VEGFR Inhibitors and Their Immunomodulator Effect: Design, Synthesis, and Biological Evaluation
Ran, Feng; Li, Wendong; Qin, Yi; Yu, Tong; Liu, Zhao; Zhou, Min; Liu, Cheng; Qiao, Tong; Li, Xiaoqiang; Yousef, Reda G.; Eissa, Ibrahim H.; Khalifa, Mohamed M.
Oxidative Medicine and Cellular Longevity 2021 (20218321400 doi
 
Crocetin Exerts Its Anti-inflammatory Property in LPS-Induced RAW264.7 Cells Potentially via Modulation on the Crosstalk between MEK1/JNK/NF-κB/iNOS Pathway and Nrf2/HO-1 Pathway
Wen, Yi-Ling; He, Ziyu; Hou, De-Xing; Qin, Si
Oxidative Medicine and Cellular Longevity 2021 (20216631929 doi
 
Neuroinvasiveness of the MR766 strain of Zika virus in IFNAR-/- mice maps to prM residues conserved amongst African genotype viruses
Nakayama, Eri; Kato, Fumihiro; Tajima, Shigeru; Ogawa, Shinya; Yan, Kexin; Takahashi, Kenta; Sato, Yuko; Suzuki, Tadaki; Kawai, Yasuhiro; Inagaki, Takuya; Taniguchi, Satoshi; Le, Thuy T.; Tang, Bing; Prow, Natalie A.; Uda, Akihiko; Maeki, Takahiro; Lim, Chang-Kweng; Khromykh, Alexander A.; Suhrbier, Andreas; Saijo, Masayuki
PLOS Pathogens 17 (7) (2021e1009788 doi
 
Evaluation of Inhibitory Activity In Silico of In-House Thiomorpholine Compounds between the ACE2 Receptor and S1 Subunit of SARS-CoV-2 Spike
Vázquez-Valadez, Victor H.; Hernández-Serda, Alejandro; Jiménez-Cabiedes, Ma F.; Aguirre-Vidal, Pablo; González-Tapia, Ingrid; Carreño-Vargas, Laura; Alarcón-López, Yoshio A.; Espejel-Fuentes, Andrea; Martínez-Soriano, Pablo; Lugo Álvarez, Miguel; Velázquez-Sánchez, Ana M.; Markarian, Nathan M.; Angeles, Enrique; Abrahamyan, Levon
Pathogens 10 (9) (2021doi
 
Understanding COVID-19 Pathogenesis: A Drug-Repurposing Effort to Disrupt Nsp-1 Binding to Export Machinery Receptor Complex
Vasudevan, Sona; Baraniuk, James N.
Pathogens 10 (12) (2021doi
 
Saltational evolution of a pesticide-metabolizing cytochrome P450 in a global crop pest
Joußen, Nicole; Heckel, David G.
Pest Management Science n/a (n/a) (2021doi
 
State-dependent inhibition of GABA receptor channels by the ectoparasiticide fluralaner
Kono, Miku; Ozoe, Fumiyo; Asahi, Miho; Ozoe, Yoshihisa
Pesticide Biochemistry and Physiology (2021105008 doi
 
Systematic Adsorption Process of Petroleum Hydrocarbon by Immobilised Petroleum-degradation Bacteria System in Degradation Pathways
Fu, Xin-Ge; Shi, Ke; Xue, Jian-Liang; Chen, Chuan; Bai, Yu; Qiao, Yan-Lu; Liu, Yi-Xuan; Hu, Xiang-Ming; Gao, Yu; Yu, Hao
Petroleum Science (2021doi
 
Metal Complexes as DNA Synthesis and/or Repair Inhibitors: Anticancer and Antimicrobial Agents
Ngoepe, Mpho Phehello; Clayton, Hadley S.
Pharmaceutical Fronts 03 (04) (2021e164-e182 doi
 
Expanding the toolbox for predictive parameters describing antibody stability considering thermodynamic and kinetic determinants
Blech, Michaela; Melien, Richard; Tschammer, Nuska; Presser, Beate; Hinderberger, Dariush; Garidel, Patrick
Pharmaceutical Research (2021doi
 
Light-Induced Histidine Adducts to an IgG1 Molecule Via Oxidized Histidine Residue and the Potential Impact of Polysorbate-20 Concentration
Lei, Ming; Quan, Cynthia; Wang, John Y.; Kao, Yung-Hsiang; Schöneich, Christian
Pharmaceutical Research (2021doi
 
New Multi-Targeted Antiproliferative Agents: Design and Synthesis of IC261-Based Oxindoles as Potential Tubulin, CK1 and EGFR Inhibitors
Fareed, Momen R.; Shoman, Mai E.; Hamed, Mohammed I. A.; Badr, Mohamed; Bogari, Hanin A.; Elhady, Sameh S.; Ibrahim, Tarek S.; Abuo-Rahma, Gamal El-Din A.; Ali, Taha F. S.
Pharmaceuticals 14 (11) (2021doi
 
Probing Allosteric Hsp70 Inhibitors by Molecular Modelling Studies to Expedite the Development of Novel Combined F508del CFTR Modulators
Sabbadini, Roberto; Pesce, Emanuela; Parodi, Alice; Mustorgi, Eleonora; Bruzzone, Santina; Pedemonte, Nicoletta; Casale, Monica; Millo, Enrico; Cichero, Elena
Pharmaceuticals 14 (12) (2021doi
 
HIV-1 Reverse Transcriptase Inhibition by Major Compounds in a Kenyan Multi-Herbal Composition (CareVid™): In Vitro and In Silico Contrast
Rotich, Winnie; Sadgrove, Nicholas J.; Mas-Claret, Eduard; Padilla-González, Guillermo F.; Guantai, Anastasia; Langat, Moses K.
Pharmaceuticals 14 (10) (2021doi
 
Rational Design of Novel Inhibitors of α-Glucosidase: An Application of Quantitative Structure Activity Relationship and Structure-Based Virtual Screening
Halim, Sobia A.; Jabeen, Sumaira; Khan, Ajmal; Al-Harrasi, Ahmed
Pharmaceuticals 14 (5) (2021doi
 
Synthesis and Biological Evaluation of 1-(Diarylmethyl)-1H-1,2,4-triazoles and 1-(Diarylmethyl)-1H-imidazoles as a Novel Class of Anti-Mitotic Agent for Activity in Breast Cancer
Ana, Gloria; Kelly, Patrick M.; Malebari, Azizah M.; Noorani, Sara; Nathwani, Seema M.; Twamley, Brendan; Fayne, Darren; O’Boyle, Niamh M.; Zisterer, Daniela M.; Pimentel, Elisangela F.; Endringer, Denise C.; Meegan, Mary J.
Pharmaceuticals 14 (2) (2021doi
 
In Silico Prediction of Novel Inhibitors of SARS-CoV-2 Main Protease through Structure-Based Virtual Screening and Molecular Dynamic Simulation
Halim, Sobia A.; Waqas, Muhammad; Khan, Ajmal; Al-Harrasi, Ahmed
Pharmaceuticals 14 (9) (2021doi
 
The Psychonauts’ Benzodiazepines; Quantitative Structure-Activity Relationship (QSAR) Analysis and Docking Prediction of Their Biological Activity
Catalani, Valeria; Botha, Michelle; Corkery, John M.; Guirguis, Amira; Vento, Alessandro; Scherbaum, Norbert; Schifano, Fabrizio
Pharmaceuticals 14 (8) (2021doi
 
Expanding the Structural Diversity of DNA Methyltransferase Inhibitors
Juárez-Mercado, K. E.; Prieto-Martínez, Fernando D.; Sánchez-Cruz, Norberto; Peña-Castillo, Andrea; Prada-Gracia, Diego; Medina-Franco, José L.
Pharmaceuticals 14 (1) (2021doi
 
Evaluation of Synthetic 2,4-Disubstituted-benzo[g]quinoxaline Derivatives as Potential Anticancer Agents
Zaki, Islam; Abu El-ata, Sara A.; Fayad, Eman; Abu Ali, Ola A.; Abu Almaaty, Ali H.; Saad, Ahmed S.
Pharmaceuticals 14 (9) (2021doi
 
Heterocyclic Cathinones as Inhibitors of Kynurenine Aminotransferase II—Design, Synthesis, and Evaluation
Maryška, Michal; Svobodová, Lucie; Dehaen, Wim; Hrabinová, Martina; Rumlová, Michaela; Soukup, Ondřej; Kuchař, Martin
Pharmaceuticals 14 (12) (2021doi
 
Design and Synthesis of Newly Synthesized Acrylamide Derivatives as Potential Chemotherapeutic Agents against MCF-7 Breast Cancer Cell Line Lodged on PEGylated Bilosomal Nano-Vesicles for Improving Cytotoxic Activity
Zaki, Islam; Abou-Elkhair, Reham A. I.; Abu Almaaty, Ali H.; A. Abu Ali, Ola; Fayad, Eman; Ahmed Gaafar, Ahmed G.; Zakaria, Mohamed Y.
Pharmaceuticals 14 (10) (2021doi
 
Synthesis and Antiproliferative Evaluation of 3-Chloroazetidin-2-ones with Antimitotic Activity: Heterocyclic Bridged Analogues of Combretastatin A-4
Malebari, Azizah M.; Wang, Shu; Greene, Thomas F.; O’Boyle, Niamh M.; Fayne, Darren; Khan, Mohemmed F.; Nathwani, Seema M.; Twamley, Brendan; McCabe, Thomas; Zisterer, Daniela M.; Meegan, Mary J.
Pharmaceuticals 14 (11) (2021doi
 
Thiophene-Based Compounds with Potential Anti-Inflammatory Activity
da Cruz, Ryldene M.; Mendonça-Junior, Francisco J.; de Mélo, Natália B.; Scotti, Luciana; de Araújo, Rodrigo S.; de Almeida, Reinaldo N.; de Moura, Ricardo O.
Pharmaceuticals 14 (7) (2021doi
 
Vitamin D3 Prevents the Deleterious Effects of Testicular Torsion on Testis by Targeting miRNA-145 and ADAM17: In Silico and In Vivo Study
Mohamed, Doaa I.; Abou-Bakr, Doaa A.; Ezzat, Samar F.; El-Kareem, Hanaa F. Abd; Nahas, Hebatallah H. Abo; Saad, Hosam A.; Mehana, Amir E.; Saied, Essa M.
Pharmaceuticals 14 (12) (2021doi
 
Zinc Binding to NAP-Type Neuroprotective Peptides: Nuclear Magnetic Resonance Studies and Molecular Modeling
Lupaescu, Ancuta-Veronica; Mocanu, Cosmin S.; Drochioiu, Gabi; Ciobanu, Catalina-Ionica
Pharmaceuticals 14 (10) (2021doi
 
Design, Synthesis, Anticancer Activity, and Solid Lipid Nanoparticle Formulation of Indole- and Benzimidazole-Based Compounds as Pro-Apoptotic Agents Targeting Bcl-2 Protein
Nagy, Manar I.; Darwish, Khaled M.; Kishk, Safaa M.; Tantawy, Mohamed A.; Nasr, Ali M.; Qushawy, Mona; Swidan, Shady A.; Mostafa, Samia M.; Salama, Ismail
Pharmaceuticals 14 (2) (2021doi
 
Carissa macrocarpa Leaves Polar Fraction Ameliorates Doxorubicin-Induced Neurotoxicity in Rats via Downregulating the Oxidative Stress and Inflammatory Markers
Orabi, Mohamed A. A.; Khalil, Heba M. A.; Abouelela, Mohamed E.; Zaafar, Dalia; Ahmed, Yasmine H.; Naggar, Reham A.; Alyami, Hamad S.; Abdel-Sattar, El-Shaymaa; Matsunami, Katsuyoshi; Hamdan, Dalia I.
Pharmaceuticals 14 (12) (2021doi
 
Synthesis, Biological Evaluation, and In Silico Modeling of N-Substituted Quinoxaline-2-Carboxamides
Bouz, Ghada; Bouz, Sarah; Janďourek, Ondřej; Konečná, Klára; Bárta, Pavel; Vinšová, Jarmila; Doležal, Martin; Zitko, Jan
Pharmaceuticals 14 (8) (2021doi
 
Probing In Silico the Benzimidazole Privileged Scaffold for the Development of Drug-like Anti-RSV Agents
Cichero, Elena; Calautti, Alessio; Francesconi, Valeria; Tonelli, Michele; Schenone, Silvia; Fossa, Paola
Pharmaceuticals 14 (12) (2021doi
 
Novel Potent and Selective DPP-4 Inhibitors: Design, Synthesis and Molecular Docking Study of Dihydropyrimidine Phthalimide Hybrids
Mourad, Ahmed A. E.; Khodir, Ahmed E.; Saber, Sameh; Mourad, Mai A. E.
Pharmaceuticals 14 (2) (2021doi
 
Synthesis, Physicochemical Characterization, In Vitro 2D/3D Human Cell Culture, and In Vitro Aerosol Dispersion Performance of Advanced Spray Dried and Co-Spray Dried Angiotensin (1—7) Peptide and PNA5 with Trehalose as Microparticles/Nanoparticles for Targeted Respiratory Delivery as Dry Powder Inhalers
Alabsi, Wafaa; Acosta, Maria F.; Al-Obeidi, Fahad A.; Hay, Meredith; Polt, Robin; Mansour, Heidi M.
Pharmaceutics 13 (8) (2021doi
 
DNA-Binding and Cytotoxicity of Copper(I) Complexes Containing Functionalized Dipyridylphenazine Ligands
Alsaedi, Sammar; Babgi, Bandar A.; Abdellattif, Magda H.; Arshad, Muhammad N.; Emwas, Abdul-Hamid M.; Jaremko, Mariusz; Humphrey, Mark G.; Asiri, Abdullah M.; Hussien, Mostafa A.
Pharmaceutics 13 (5) (2021doi
 
An Iron Shield to Protect Epigallocatehin-3-Gallate from Degradation: Multifunctional Self-Assembled Iron Oxide Nanocarrier Enhances Protein Kinase CK2 Intracellular Targeting and Inhibition
Fasolato, Luca; Magro, Massimiliano; Cozza, Giorgio; Sbarra, Ferruccio; Molinari, Simone; Novelli, Enrico; Vianello, Fabio; Venerando, Andrea
Pharmaceutics 13 (8) (2021doi
 
DNA-Binding and Cytotoxicity of Copper(I) Complexes Containing Functionalized Dipyridylphenazine Ligands
Alsaedi, Sammar; Babgi, Bandar A.; Abdellattif, Magda H.; Arshad, Muhammad N.; Emwas, Abdul-Hamid M.; Jaremko, Mariusz; Humphrey, Mark G.; Asiri, Abdullah M.; Hussien, Mostafa A.
Pharmaceutics 13 (5) (2021doi
 
Alteration of Anticancer and Protein-Binding Properties of Gold(I) Alkynyl by Phenolic Schiff Bases Moieties
Babgi, Bandar A.; Alsayari, Jalal; Alenezi, Hana M.; Abdellatif, Magda H.; Eltayeb, Naser E.; Emwas, Abdul-Hamid M.; Jaremko, Mariusz; Hussien, Mostafa A.
Pharmaceutics 13 (4) (2021doi
 
Evidence Based Evaluation of Pharmacological Activity and Herb-Herb interaction of Organic Extracts of Certain Natural Anti- Diabetic Mixtures
Asmaa Sayed Abd, Elkarim; Amal, H. Ahmed; Abdelbaset, M. Elgamal; Radwan El, Haggar; Alaa, Khedr; Mohamed Fouad, Shalaby; Roula, Bayram; Samah, Shabana
Pharmacognosy Journal 13 (6) (2021doi
 
The differential functional coupling of phosphodiesterase 4 to human DP and EP2 prostanoid receptors stimulated with PGD2 or PGE2
Okura, Iori; Hasuoka, Nanae; Senoo, Kanaho; Suganami, Akiko; Fukushima, Keijo; Regan, John W.; Mashimo, Masato; Murayama, Toshihiko; Tamura, Yutaka; Fujino, Hiromichi
Pharmacological Reports (2021doi
 
Synthesis, antitumor, antibacterial and urease inhibitory evaluation of new piperazinyl N-4 carbamoyl functionalized ciprofloxacin derivatives
Abdel-Aal, Mohamed A. A.; Shaykoon, Montaser Sh A.; Abuo-Rahma, Gamal El-Din A. A.; Mohamed, Mamdouh F. A.; Badr, Mohamed; Abdel-Aziz, Salah A.
Pharmacological Reports (2021doi
 
Glabratephrin reverses doxorubicin resistance in triple negative breast cancer by inhibiting P-glycoprotein
Abd-ellatef, Gamal Eldein Fathy; Gazzano, Elena; El-Desoky, Ahmed H.; Hamed, Ahmed R.; Kopecka, Joanna; Belisario, Dimas Carolina; Costamagna, Costanzo; S. Marie, Mohamed Assem; Fahmy, Sohair R.; Abdel-Hamid, Abdel-Hamid Z.; Riganti, Chiara
Pharmacological Research (2021105975 doi
 
Unraveling binding mechanism and kinetics of macrocyclic Gαq protein inhibitors
Voss, Jan H.; Nagel, Jessica; Rafehi, Muhammad; Guixà-González, Ramon; Malfacini, Davide; Patt, Julian; Kehraus, Stefan; Inoue, Asuka; König, Gabriele M.; Kostenis, Evi; Deupi, Xavier; Namasivayam, Vigneshwaran; Müller, Christa E.
Pharmacological Research (2021105880 doi
 
Novel curcumin analog (Cis-Trans Curcumin) as ligand to adenosine receptors A2A and A2B: potential for therapeutics
Hamilton, Luke J.; Walker, Michaela; Pattabiraman, Mahesh; Zhong, Haizhen A.; Luedtke, Brandon; Chandra, Surabhi
Pharmacological Research (2021105410 doi
 
CONSTANT PH MOLECULAR DYNAMICS OF PORCINE CIRCOVIRUS 2 CAPSID PROTEIN REVEALS A MECHANISM FOR CAPSID ASSEMBLY
Tarasova, Elvira; Okimoto, Noriaki; Feng, Shanshan; Nerukh, Dmitry; Khayat, Reza; Taiji, Makoto
Physical Chemistry Chemical Physics (2021doi
 
Main interactions of dopamine and risperidone with dopamine D2 receptor
Martínez, Ana; García-Gutiérrez, Ponciano; Zubillaga, Rafael; Garza, Jorge; Vargas, Rubicelia
Physical Chemistry Chemical Physics (2021doi
 
Mechanism of Zinc Ejection by Disulfiram in Nonstructural Protein 5A
Rehman, Ashfaq Ur; Zheng, Guodong; Zhong, Bozitao; Ni, Duan; Li, Jia-Yi; Rafiq, Humaira; Gabr, Moustafa; Nasir, Abdul; Wadood, Abdul; Zhang, Jian; Lu, Shaoyong; Chen, Haifeng
Physical Chemistry Chemical Physics (2021doi
 
Protonation states at different pH, Conformational Changes and Impact of Glycosylation in Synapsin Ia
Mir, Sonia; Saeed, Maria; Ashraf, Sajda; Rahman, Atta-ur; Ul-Haq, Zaheer
Physical Chemistry Chemical Physics (2021doi
 
Combinatorial library design and virtual screening of cryptolepine derivatives against topoisomerase IIA by molecular docking and DFT studies
Khan, Maria; Khan, Zahid; Kuznetsov, Aleksey E.
Physical Sciences Reviews (2021doi
 
Genetic modification of Gossypium arboreum universal stress protein (GUSP1) improves drought tolerance in transgenic cotton (Gossypium hirsutum)
Hassan, Sameera; Ahmad, Aftab; Batool, Fatima; Rashid, Bushra; Husnain, Tayyab
Physiology and Molecular Biology of Plants (2021doi
 
Condensation derivatives of 4-isopropylbenzaldehyde with acetophenone from the red alga Laurencia tristicha
Zhang, Juan; Shi, Lun-Yong; Ding, Lan-Ping; Liu, Yang; Liang, Hong; Tu, Peng-Fei; Li, Li; Zhang, Qing-Ying
Phytochemistry 192 (2021112960 doi
 
Sesquiterpene biosynthesis in a leafy liverwort Radula lindenbergiana Gottsche ex C. Hartm
Fan, Honghong; Wei, Guo; Chen, Xinlu; Guo, Hong; Crandall-Stotler, Barbara; Köllner, Tobias G.; Chen, Feng
Phytochemistry 190 (2021112847 doi
 
Melanoxylonin A-G, neoflavonoids from the heartwood of Dalbergia melanoxylon and their cardioprotective effects
Liu, Yang; Shu, Ji-Cheng; Wang, Meng-Fei; Xu, Zhang-Jun; Yang, Li; Meng, Xiao-Wei; Duan, Wen-Bing; Zhang, Ni; Shao, Feng; Liu, Rong-Hua; Chen, Lan-Ying
Phytochemistry 189 (2021112845 doi
 
Bioactive metabolites from the desert plant-associated endophytic fungus Chaetomium globosum (Chaetomiaceae)
Zhang, Xiao-Yan; Tan, Xiang-Mei; Yu, Meng; Yang, Jian; Sun, Bing-Da; Qin, Jian-Chun; Guo, Lan-Ping; Ding, Gang
Phytochemistry 185 (2021112701 doi
 
P450 variations bifurcate the early terpene indole alkaloid pathway in Catharanthus roseus and Camptotheca acuminata
Miller, Justin C.; Hollatz, Allison J.; Schuler, Mary A.
Phytochemistry 183 (2021112626 doi
 
Probing of the plasticity of the active site in pinene synthase elucidates its potential evolutionary mechanism
Xu, Jingwei; Peng, Guanzu; Xu, Jinkun; Li, Yi; Tong, Li; Yang, Dong
Phytochemistry 181 (2021112573 doi
 
Mirabijalones S-W, rotenoids from rhizomes of white Mirabilis jalapa Linn. and their cell proliferative studies
P, Sharathna; V, Alisha; P, Sasikumar; Ajesh, Vijayan; F, Ayisha; I.G, Shibi; V.V, Sivan; Kaustabh Kumar, Maiti; Ravi S, Lankalapalli; K.V, Radhakrishnan
Phytochemistry Letters 44 (2021178-184 doi
 
Abrine promotes cell proliferation and inhibits apoptosis of interleukin-1β-stimulated chondrocytes via PIM2/VEGF signalling in osteoarthritis
Meng, Yong; Yin, Dezhen; Qiu, Siqiang; Zhang, Xin
Phytomedicine (2021153906 doi
 
Targeting Hippocampal Phospholipid and Tryptophan Metabolism for Antidepressant-Like Effects of Albiflorin
Wang, Qiang-Song; Yan, Kuo; Li, Kuang-Dai; Gao, Li-Na; Wang, Xu; Liu, Haibo; Zhang, Zuoguang; Li, Kefeng; Cui, Yuan-Lu
Phytomedicine (2021153735 doi
 
Stigmasterol can be new steroidal drug for neurological disorders: Evidence of the GABAergic mechanism via receptor modulation
Karim, Nasiara; Khan, Imran; Abdelhalim, Abeer; Halim, Sobia Ahsan; Khan, Ajmal; Al-Harrasi, Ahmed
Phytomedicine (2021153646 doi
 
Preparation and evaluation of antimicrobial thiadiazol azo disperse dyes as colored materials in digital transfer printing ink for printing onto polyester fabric
Ali, Ali A.; Elsawy, Maha Mohammed; Salem, Salem S.; El-Henawy, Ahmed A.; Abd El-Wahab, Hamada
Pigment & Resin Technology ahead-of-print (ahead-of-print) (2021doi
 
Cassia fistula Leaves; UHPLC-QTOF-MS/MS Based Metabolite Profiling and Molecular Docking Insights to Explore Bioactives Role Towards Inhibition of Pancreatic Lipase
Aabideen, Zain U.; Mumtaz, Muhammad W.; Akhtar, Muhammad T.; Raza, Muhammad A.; Mukhtar, Hamid; Irfan, Ahmad; Raza, Syed A.; Touqeer, Tooba; Nadeem, Muhammad; Saari, Nazamid
Plants 10 (7) (2021doi
 
A Novel of Azo-Thiazole Moiety Alternative for Benzidine-Based Pigments: Design, Synthesis, Characterization, Biological Evaluation, and Molecular Docking Study
Rizk, Hala F.; El-Borai, Mohamed A.; Ragab, Ahmed; Ibrahim, Seham A.; Sadek, Mohamed E.
Polycyclic Aromatic Compounds (20211-23 doi
 
Synthesis, Docking and Anticancer Evaluation of New Pyridine-3-Carbonitrile Derivatives
Mansour, Eman; Abd-Rabou, Ahmed A.; Nassar, Ibrahim F.; Elewa, Safaa I.
Polycyclic Aromatic Compounds (20211-22 doi
 
Synthesis, crystal structures, Hirshfeld surface analysis, theoretical insight and molecular docking studies of dinuclear and triply bridged Cu(II) carboxylate complexes with 2,2’-bipyridine or 1,10-phenanthroline
Ajibola, Abiodun A.; Grice, Kyle A.; Perveen, Fouzia; Wojciechowska, Agnieszka; Sieroń, Lesław; Maniukiewicz, Waldemar
Polyhedron (2021115502 doi
 
Centro-symmetric Paddlewheel Copper(II) Carboxylates: Synthesis, Structural Description, DNA-binding and Molecular Docking Studies
Iqbal, Muhammad; Abdul Haleem, Muhammad; Ali, Saqib; Shahid, Khadija; Mustansar Abbas, Syed; Nawaz Tahir, Muhammad; Mahboob ur, Rehman
Polyhedron (2021115407 doi
 
Therapy for Argentine hemorrhagic fever in nonhuman primates with a humanized monoclonal antibody
Zeitlin, Larry; Cross, Robert W.; Geisbert, Joan B.; Borisevich, Viktoriya; Agans, Krystle N.; Prasad, Abhishek N.; Enterlein, Sven; Aman, M. Javad; Bornholdt, Zachary A.; Brennan, Miles B.; Campbell, Lioudmila; Kim, Do; Mlakar, Neil; Moyer, Crystal L.; Pauly, Michael H.; Shestowsky, William; Whaley, Kevin J.; Fenton, Karla A.; Geisbert, Thomas W.
Proceedings of the National Academy of Sciences 118 (11) (2021e2023332118 doi
 
Negative regulation of plastidial isoprenoid pathway by herbivore-induced β-cyclocitral in Arabidopsis thaliana
Mitra, Sirsha; Estrada-Tejedor, Roger; Volke, Daniel C.; Phillips, Michael A.; Gershenzon, Jonathan; Wright, Louwrance P.
Proceedings of the National Academy of Sciences 118 (10) (2021e2008747118 doi
 
Intrinsic physicochemical profile of marketed antibody-based biotherapeutics
Ahmed, Lucky; Gupta, Priyanka; Martin, Kyle P.; Scheer, Justin M.; Nixon, Andrew E.; Kumar, Sandeep
Proceedings of the National Academy of Sciences 118 (37) (2021e2020577118 doi
 
Repurposing the inhibitors of COVID-19 key proteins through molecular docking approach
Alghamdi, Huda Ahmed; Attique, Syed Awais; Yan, Wei; Arooj, Anam; Albulym, Obaid; Zhu, Daochen; Bilal, Muhammad; Nawaz, Muhammad Zohaib
Process Biochemistry 110 (2021216-222 doi
 
Preparation, Antimicrobial Activity and Docking Study of Vanadium Mixed Ligand Complexes Containing 4-Amino-5-hydrazinyl-4H-1,2,4-triazole-3-thiol and Aminophenol Derivatives
Domyati, Doaa; Zabin, Sami A.; Elhenawy, Ahmed A.; Abdelbaset, Mohamed
Processes 9 (6) (2021doi
 
Milligram scale expression, refolding, and purification of Bombyx mori cocoonase using a recombinant E. coli system
Phoeurk, Chanrith; Mushtaq, Ameeq Ul; Rogne, Per; Wolf-Watz, Magnus
Protein Expression and Purification (2021105919 doi
 
Discovery of Antimicrobial Agent Targeting Tryptophan Synthase
Bosken, Yuliana K.; Ai, Rizi; Hilario, Eduardo; Ghosh, Rittik K.; Dunn, Michael F.; Kan, Shih-hsin; Niks, Dimitri; Zhou, Huanbin; Ma, Wenbo; Mueller, Leonard J.; Fan, Li; Chang, Chia-en A.
Protein Science n/a (n/a) (2021doi
 
The Effects of Intramolecular and Intermolecular Electrostatic Repulsions on the Stability and Aggregation of NISTmAb Revealed by HDX-MS, DSC and NanoDSF
Hamuro, Yoshitomo; Derebe, Mehabaw Getahun; Venkataramani, Sathya; Nemeth, Jennifer F.
Protein Science n/a (n/a) (2021doi
 
Functional antibody characterization via direct structural analysis and information-driven protein-protein docking
Depetris, Rafael S.; Lu, Dan; Polonskaya, Zhanna; Zhang, Zhikai; Luna, Xenia; Tankard, Amari; Kolahi, Pegah; Drummond, Michael; Williams, Chris; Ebert, Maximilian C. C. J. C.; Patel, Jeegar P.; Poyurovsky, Masha V.
Proteins: Structure, Function, and Bioinformatics n/a (n/a) (2021doi
 
Surface Salt bridges Contribute to the Extreme Thermal Stability of an FN3-like domain from a thermophilic bacterium
Boucher, Lauren; Somani, Sandeep; Negron, Christopher; Ma, Wenting; Jacobs, Steven; Chan, Winnie; Malia, Thomas; Obmolova, Galina; Teplyakov, Alexey; Gilliland, Gary L.; Luo, Jinquan
Proteins: Structure, Function, and Bioinformatics n/a (n/a) (2021doi
 
Quantitative Structure-Activity Relationships for a series of inhibitors of Tetranychus cinnabarinus (Boisduval): CoMSIA studies
Ennahli, Fatima
RHAZES: Green and Applied Chemistry 12 (2021doi
 
Anti-SARS-CoV-2 activities of tanshinone IIA, carnosic acid, rosmarinic acid, salvianolic acid, baicalein, and glycyrrhetinic acid between computational and in vitro insights
Elebeedy, Dalia; Elkhatib, Walid F.; Kandeil, Ahmed; Ghanem, Aml; Kutkat, Omnia; Alnajjar, Radwan; Saleh, Marwa A.; Abd El Maksoud, Ahmed I.; Badawy, Ingy; Al-Karmalawy, Ahmed A.
RSC Advances 11 (47) (202129267-29286 doi
 
Design, synthesis, biological assessment and in silico ADME prediction of new 2-(4-(methylsulfonyl) phenyl) benzimidazoles as selective cyclooxygenase-2 inhibitors
Badawy, Mohamed A. S.; Abdelall, Eman K. A.; El-Nahass, E. L. Shaymaa; Abdellatif, Khaled R. A.; Abdel-Rahman, Hamdy M.
RSC Advances 11 (44) (202127659-27673 doi
 
New pyridine and chromene scaffolds as potent vasorelaxant and anticancer agents
Dawood, Dina H.; Srour, Aladdin M.; Saleh, Dalia O.; Huff, Kelley J.; Greco, Francesca; Osborn, Helen M. I.
RSC Advances 11 (47) (202129441-29452 doi
 
NS3/4A helicase inhibitory alkaloids from Aptenia cordifolia as HCV target
Elgoud Said, Asmaa Abo; Afifi, Ahmed H.; Ali, Taha F. S.; Samy, Mamdouh Nabil; Abdelmohsen, Usama Ramadan; Fouad, Mostafa A.; Attia, Eman Zekry
RSC Advances 11 (52) (202132740-32749 doi
 
New quinoxaline compounds as DPP-4 inhibitors and hypoglycemics: design, synthesis, computational and bio-distribution studies
Syam, Yasmin M.; Anwar, Manal M.; Abd El-Karim, Somaia S.; Elseginy, Samia A.; Essa, Basma M.; Sakr, Tamer M.
RSC Advances 11 (58) (202136989-37010 doi
 
Design, synthesis, characterization and in vitro, in vivo and in silico antimicrobial and antiinflammatory activities of a new series of sulphonamide and carbamate derivatives of a nebivolol intermediate
Uma priya, K.; Venkataramaiah, Ch; Sreedhar, N. Y.; Raju, C. Naga
RSC Advances 11 (7) (20213897-3916 doi
 
Novel prism shaped C3N4-doped Fe@Co3O4 nanocomposites and their dye degradation and bactericidal potential with molecular docking study
Ali Ahmad, Syed Ossama; Ikram, Muhammad; Imran, Muhammad; Naz, Sadia; Ul-Hamid, Anwar; Haider, Ali; Shahzadi, Anum; Haider, Junaid
RSC Advances 11 (38) (202123330-23344 doi
 
Revisiting activity of some glucocorticoids as a potential inhibitor of SARS-CoV-2 main protease: theoretical study
Elmaaty, Ayman Abo; Alnajjar, Radwan; Hamed, Mohammed I. A.; Khattab, Muhammad; Khalifa, Mohamed M.; Al-Karmalawy, Ahmed A.
RSC Advances 11 (17) (202110027-10042 doi
 
New quinoxaline-based VEGFR-2 inhibitors: design, synthesis, and antiproliferative evaluation with in silico docking, ADMET, toxicity, and DFT studies
Alanazi, Mohammed M.; Elkady, Hazem; Alsaif, Nawaf A.; Obaidullah, Ahmad J.; Alkahtani, Hamad M.; Alanazi, Manal M.; Alharbi, Madhawi A.; Eissa, Ibrahim H.; Dahab, Mohammed A.
RSC Advances 11 (48) (202130315-30328 doi
 
Design, synthesis and evaluation of novel indole-2-carboxamides for growth inhibition of Mycobacterium tuberculosis and paediatric brain tumour cells
Alsayed, Shahinda S. R.; Lun, Shichun; Bailey, Anders W.; Suri, Amreena; Huang, Chiang-Ching; Mocerino, Mauro; Payne, Alan; Sredni, Simone Treiger; Bishai, William R.; Gunosewoyo, Hendra
RSC Advances 11 (26) (202115497-15511 doi
 
Inversion kinetics of some E/Z 3-(benzylidene)-2-oxo-indoline derivatives and their in silico CDK2 docking studies
Mansour, Hany S.; Abd El-wahab, Hend A. A.; Ali, Ahmed M.; Aboul-Fadl, Tarek
RSC Advances 11 (14) (20217839-7850 doi
 
Latin American databases of natural products: biodiversity and drug discovery against SARS-CoV-2
Núñez, Marvin J.; Díaz-Eufracio, Bárbara I.; Medina-Franco, José L.; Olmedo, Dionisio A.
RSC Advances 11 (26) (202116051-16064 doi
 
In silico analysis of SARS-CoV-2 papain-like protease potential inhibitors
Elseginy, Samia A.; Anwar, Manal M.
RSC Advances 11 (61) (202138616-38631 doi
 
Design, synthesis and mechanistic study of new benzenesulfonamide derivatives as anticancer and antimicrobial agents via carbonic anhydrase IX inhibition
Nemr, Mohamed T. M.; AboulMagd, Asmaa M.; Hassan, Hossam M.; Hamed, Ahmed A.; Hamed, Mohamed I. A.; Elsaadi, Mohamed T.
RSC Advances 11 (42) (202126241-26257 doi
 
DiaNat-DB: a molecular database of antidiabetic compounds from medicinal plants
Madariaga-Mazón, Abraham; Naveja, José J.; Medina-Franco, José L.; Noriega-Colima, Karla O.; Martinez-Mayorga, Karina
RSC Advances 11 (9) (20215172-5178 doi
 
Ligand-based design, molecular dynamics and ADMET studies of suggested SARS-CoV-2 Mpro inhibitors
Mohamed, Nada M.; Ali, Eslam M. H.; AboulMagd, Asmaa M.
RSC Advances 11 (8) (20214523-4538 doi
 
A computational perspective on the dynamic behaviour of recurrent drug resistance mutations in the pncA gene from Mycobacterium tuberculosis
Khan, Taimoor; Khan, Abbas; Ali, Syed Shujait; Ali, Shahid; Wei, Dong-Qing
RSC Advances 11 (4) (20212476-2486 doi
 
Chemical synthesis, inhibitory activity and molecular mechanism of 1-deoxynojirimycin–chrysin as a potent α-glucosidase inhibitor
Zhang, Ran; Zhang, Yueyue; Huang, Gaiqun; Xin, Xiangdong; Tang, Liumei; Li, Hao; Lee, Kwang Sik; Jin, Byung Rae; Gui, Zhongzheng
RSC Advances 11 (61) (202138703-38711 doi
 
Exploring interfacial dynamics in homodimeric S-ribosylhomocysteine lyase (LuxS) from Vibrio cholerae through molecular dynamics simulations
Bux, Khair; Hofer, Thomas S.; Moin, Syed Tarique
RSC Advances 11 (3) (20211700-1714 doi
 
Interaction analyses of SARS-CoV-2 spike protein based on fragment molecular orbital calculations
Akisawa, Kazuki; Hatada, Ryo; Okuwaki, Koji; Mochizuki, Yuji; Fukuzawa, Kaori; Komeiji, Yuto; Tanaka, Shigenori
RSC Advances 11 (6) (20213272-3279 doi
 
β-Blockers bearing hydroxyethylamine and hydroxyethylene as potential SARS-CoV-2 Mpro inhibitors: rational based design, in silico, in vitro, and SAR studies for lead optimization
Hamed, Mohammed I. A.; Darwish, Khaled M.; Soltane, Raya; Chrouda, Amani; Mostafa, Ahmed; Abo Shama, Noura M.; Elhady, Sameh S.; Abulkhair, Hamada S.; Khodir, Ahmed E.; Elmaaty, Ayman Abo; Al-karmalawy, Ahmed A.
RSC Advances 11 (56) (202135536-35558 doi
 
Prediction of flavor and retention index for compounds in beer depending on molecular structure using a machine learning method
Wang, Yu-Tang; Yang, Zhao-Xia; Piao, Zan-Hao; Xu, Xiao-Juan; Yu, Jun-Hong; Zhang, Ying-Hua
RSC Advances 11 (58) (202136942-36950 doi
 
Proteolysis targeting chimeras (PROTACs) come of age: entering the third decade of targeted protein degradation
Bond, Michael J.; Crews, Craig M.
RSC Chemical Biology (2021doi
 
Assessment of the rules related to gaining activity against Gram-negative bacteria
Ropponen, Henni-Karoliina; Diamanti, Eleonora; Siemens, Alexandra; Illarionov, Boris; Haupenthal, Jörg; Fischer, Markus; Rottmann, Matthias; Witschel, Matthias; Hirsch, Anna K. H.
RSC Medicinal Chemistry (2021doi
 
Cyclisation strategies for stabilising peptides with irregular conformations
Vu, Quynh Ngoc; Young, Reginald; Sudhakar, Haritha Krishna; Gao, Tianyi; Huang, Tiancheng; Tan, Yaw Sing; Lau, Yu Heng
RSC Medicinal Chemistry (2021doi
 
Phenyl bioisosteres in medicinal chemistry: discovery of novel γ-secretase modulators as a potential treatment for Alzheimer's disease
Ratni, H.; Baumann, K.; Bellotti, P.; Cook, X. A.; Green, L. G.; Luebbers, T.; Reutlinger, M.; Stepan, A. F.; Vifian, W.
RSC Medicinal Chemistry (2021doi
 
Insights into the modular design of kinase inhibitors and application to Abl and Axl
Phadke, Sameer; Lopez-Barcons, Lluis; Vandecan, Nathalie; Wu, Zhifen; Johnson, Taylor; Lachacz, Eric; Merajver, Sofia D.; Soellner, Matthew B.
RSC Medicinal Chemistry (2021doi
 
Multi-target weapons: diaryl-pyrazoline thiazolidinediones simultaneously targeting VEGFR-2 and HDAC cancer hallmarks
Upadhyay, Neha; Tilekar, Kalpana; Safuan, Sabreena; Kumar, Alan P.; Schweipert, Markus; Meyer-Almes, Franz-Josef; C S, Ramaa
RSC Medicinal Chemistry (2021doi
 
Discovery of potent nucleotide pyrophosphatase/phosphodiesterase3 (NPP3) inhibitors with ancillary carbonic anhydrase inhibition for cancer (immuno)therapy
Lee, Sang-Yong; Namasivayam, Vigneshwaran; Boshta, Nader M.; Perotti, Arianna; Mirza, Salahuddin; Bua, Silvia; Supuran, Claudiu T.; Müller, Christa E.
RSC Medicinal Chemistry (2021doi
 
In silico and in vivo study of radio-iodinated nefiracetam as a radiotracer for brain imaging in mice
Sanad, M. H.; Farag, A. B.; Rizvi, S. F. A.
Radiochimica Acta (2021doi
 
Cardioprotective effect of MLN4924 on ameliorating autophagic flux impairment in myocardial ischemia-reperfusion injury by Sirt1
Zhang, Ji; Cui, Jing; Zhao, Fei; Yang, Longhua; Xu, Xueli; Shi, Yangyang; Wei, Bo
Redox Biology 46 (2021102114 doi
 
Production and purification of homogenous recombinant human selenoproteins reveals a unique codon skipping event in E. coli and GPX4-specific affinity to bromosulfophthalein
Cheng, Qing; Roveri, Antonella; Cozza, Giorgio; Bordin, Luciana; Rohn, Isabelle; Schwerdtle, Tanja; Kipp, Anna; Ursini, Fulvio; Maiorino, Matilde; Miotto, Giovanni; Arnér, Elias S. J.
Redox Biology (2021102070 doi
 
MitoQ protects against hyperpermeability of endothelium barrier in acute lung injury via a Nrf2-dependent mechanism
Cen, Mengyuan; Ouyang, Wei; Zhang, Wanying; Yang, Liping; Lin, Xiuhui; Dai, Min; Hu, Huiqun; Tang, Huifang; Liu, Hongyun; Xia, Jingyan; Xu, Feng
Redox Biology (2021101936 doi
 
Development of quantitative model of a local lymph node assay for evaluating skin sensitization potency applying machine learning CatBoost
Ambe, Kaori; Suzuki, Masaharu; Ashikaga, Takao; Tohkin, Masahiro
Regulatory Toxicology and Pharmacology (2021105019 doi
 
Synthesis, anticancer evaluation, CDK2 inhibition, and apoptotic activity assessment with molecular docking modeling of new class of pyrazolo[1,5-a]pyrimidines
Metwally, Nadia Hanafy; Mohamed, Mona Said; Deeb, Emad Abdullah
Research on Chemical Intermediates (2021doi
 
Use of molecular dynamic simulations to identify inhibitors of Staphylococcus pseudintermedius sortase A
Balachandran, Manasi; Baudry, Jerome; Kania, Stephen A.
Results in Chemistry (2021100185 doi
 
Synthesis and Antiproliferative Activity of Some New Coumarin Derivatives Derived from 8-Hydroxycoumarin
Zaki, Islam; El-Sayed, El-Sherbiny H.; Radwan, Eman M.
Russian Journal of Bioorganic Chemistry 47 (2) (2021514-523 doi
 
Antimycobacterial Activity, In Silico ADME Evaluation, and Docking Study of Novel Thiazolidinedione and Imidazolidinone Conjugates
Angelova, V. T.; Pencheva, T.; Buyukliev, R.; Yovkova, E. K.; Valkova, I.; Momekov, G.; Vulcheva, V.
Russian Journal of Bioorganic Chemistry 47 (1) (2021122-133 doi
 
3D-Pharmacophore Modeling, Molecular Docking, and Virtual Screening for Discovery of Novel CDK4/6 Selective Inhibitors
Belal, Amany
Russian Journal of Bioorganic Chemistry 47 (1) (2021317-333 doi
 
Synthesis, Biological Evaluation, Molecular Docking, ADME Predictions and QSAR Studies of Novel 1,2-Diazet and Pyrrole Derivatives as Anti-Inflammatory Agents
El-Serwy, Walaa S.; El-Serwy, Weam S.; Mohamed, Neama A.; Kassem, Emad M. M.; Mostafa, Rasha E.; Mohamed, Hanaa S.
Russian Journal of Bioorganic Chemistry 47 (1) (2021183-198 doi
 
New Diclofenac Derivatives as Anti-Microbial, Anti-Inflammatory Agents: Design, Synthesis, Biological Screening, and Molecular Docking Study
Mahmoud, M. Hamed; El-Dean, Adel M. Kamal; Abdel-Mohsen, Shawkat A.; Tolba, Mahmoud S.
Russian Journal of Bioorganic Chemistry 47 (1) (2021208-220 doi
 
Inhibitory Evaluation and Molecular Docking Analysis of Benzenesulfonamides on Carbonic Anhydrase II
Zhang, A. M.; Wei, N.; Liu, X. F.; Wu, M. G.; Xuan, G. S.
Russian Journal of Bioorganic Chemistry 47 (1) (2021261-269 doi
 
In Silico Approach Towards the Prediction of Drug-Likeness;Synthesis and In Vitro Evaluation of Biphenyl Derivatives
Irshad, M.; Jamal, S. B.; Faheem, M.; Aslam, M.; Shafqat, S. S.; Kanwal, A.
Russian Journal of General Chemistry 91 (6) (20211084-1092 doi
 
QSPR modelling for investigation of different properties of aminoglycoside-derived polymers using 2D descriptors
Khan, P. M.; Roy, K.
SAR and QSAR in Environmental Research 32 (7) (2021595-614 doi
 
Classification and QSAR models of leukotriene A4 hydrolase (LTA4H) inhibitors by machine learning methods
Qin, R.; Wang, H.; Yan, A.
SAR and QSAR in Environmental Research (20211-21 doi
 
Using in silico modelling and FRET-based assays in the discovery of novel FDA-approved drugs as inhibitors of MERS-CoV helicase
Mehyar, N.; Mashhour, A.; Islam, I.; Gul, S.; Adedeji, A. O.; Askar, A. S.; Boudjelal, M.
SAR and QSAR in Environmental Research (20211-20 doi
 
Discovery of Zafirlukast as a novel SARS-CoV-2 helicase inhibitor using in silico modelling and a FRET-based assay
Mehyar, N.; Mashhour, A.; Islam, I.; Alhadrami, H. A.; Tolah, A. M.; Alghanem, B.; Alkhaldi, S.; Somaie, B. A.; Al Ghobain, M.; Alobaida, Y.; Alaskar, A. S.; Boudjelal, M.
SAR and QSAR in Environmental Research (20211-21 doi
 
Bias-inducing allosteric binding site in mu-opioid receptor signaling
Marmolejo-Valencia, Andrés F.; Madariaga-Mazón, Abraham; Martinez-Mayorga, Karina
SN Applied Sciences 3 (5) (2021566 doi
 
Exploring the therapeutic potential of benzothiazine-pyrazole hybrid molecules against alpha-glucosidase: Pharmacological and Molecular Modelling based approach
Taj, Saman; Ahmad, Matloob; Alshammari, Abdulrahman; Alghamdi, Abdullah; Ali Ashfaq, Usman
Saudi Journal of Biological Sciences (2021doi
 
Proteome based mapping and molecular docking revealed DnaA as a potential drug target against Shigella sonnei
Shahid, Farah; Alghamdi, Youssef Saeed; Mashraqi, Mutaib; Khurshid, Mohsin; Ashfaq, Usman Ali
Saudi Journal of Biological Sciences (2021doi
 
Molecular epidemiology of antibiotic-resistant genes and potent inhibitors against TEM, CTX-M-14, CTX-M-15, and SHV-1 proteins of Escherichia coli in district Peshawar, Pakistan
Rehman, Noor; Azam, Sadiq; Ali, Amjad; khan, Ibrar; Asghar, Muhammad; Ali, Momena; Waqas, Muhammad; Ullah, Farman; Sehra, Gul e
Saudi Journal of Biological Sciences (2021doi
 
A sulfated polyphenols-rich extract from Sabal yapa exhibits antitumor activities in Ehrlich ascites carcinoma
Fahmi, Abdelgawad A.; El Raey, Mohamed A.; Ibrahim, Abeer Y.; Abdelfattah, Mohamed A. O.; Abdelmageed, Abeer M.; Sobeh, Mansour
Saudi Journal of Biological Sciences (2021doi
 
Cold-pressed raspberry seeds oil ameliorates high-fat diet triggered non-alcoholic fatty liver disease
Hendawy, Omnia; Gomaa, Hesham A. M.; Hussein, Shaimaa; Alzarea, Sami I.; Qasim, Sumera; El-Zahraa S. Abdel Rahman, Fatema; Ali, Asmaa T.; Ahmed, Shaimaa R.
Saudi Pharmaceutical Journal (2021doi
 
A polymeric approach toward resistance-resistant antimicrobial agent with dual-selective mechanisms of action
Bai, Silei; Wang, Jianxue; Yang, Kailing; Zhou, Cailing; Xu, Yangfan; Song, Junfeng; Gu, Yuanxin; Chen, Zheng; Wang, Min; Shoen, Carolyn; Andrade, Brenda; Cynamon, Michael; Zhou, Kai; Wang, Hui; Cai, Qingyun; Oldfield, Eric; Zimmerman, Steven C.; Bai, Yugang; Feng, Xinxin
Science Advances 7 (5) (2021eabc9917 doi
 
Prefusion structure of human cytomegalovirus glycoprotein B and structural basis for membrane fusion
Liu, Yuhang; Heim, Kyle P.; Che, Ye; Chi, Xiaoyuan; Qiu, Xiayang; Han, Seungil; Dormitzer, Philip R.; Yang, Xinzhen
Science Advances 7 (10) (2021eabf3178 doi
 
Cork-in-bottle mechanism of inhibitor binding to mammalian complex I
Chung, Injae; Serreli, Riccardo; Cross, Jason B.; Di Francesco, M. Emilia; Marszalek, Joseph R.; Hirst, Judy
Science Advances 7 (20) (2021eabg4000 doi
 
No ordinary proteins: Adsorption and molecular orientation of monoclonal antibodies
Kanthe, Ankit; Ilott, Andrew; Krause, Mary; Zheng, Songyan; Li, Jinjiang; Bu, Wei; Bera, Mrinal K.; Lin, Binhua; Maldarelli, Charles; Tu, Raymond S.
Science Advances 7 (35) (2021eabg2873 doi
 
Assessment of binding potencies of polychlorinated biphenyls and polybrominated diphenyl ethers with Baikal seal and mouse constitutive androstane receptors: Comparisons across species and congeners
Dau, Pham Thi; Ishibashi, Hiroshi; Tuyen, Le Huu; Sakai, Hiroki; Hirano, Masashi; Kim, Eun-Young; Iwata, Hisato
Science of The Total Environment (2021150631 doi
 
Design, Synthesis and Antibacterial Studies of Novel Cationic Amphipathic Cyclic Undecapeptides and Their Linear Counterparts against Virulent Bacterial Strains
Farrag, Hisham N.; Maeda, Toshinari; Kato, Tamaki
Scientia Pharmaceutica 89 (1) (2021doi
 
Structure-based Virtual Screening and Molecular Dynamics Simulation Studies to Discover New SARS-CoV-2 Main Protease Inhibitors
Ibezim, A.; Onuku, R. S.; Ntie-Kang, F.; Nwodo, N. J.; Adikwu, M. U.
Scientific African (2021e00970 doi
 
Selection of broad-spectrum aptamer and its application in fabrication of aptasensor for detection of aminoglycoside antibiotics residues in milk
Yue, Fengling; Li, He; Kong, Qianqian; Liu, Jing; Wang, Guangxian; Li, Falan; Yang, Qingqing; Chen, Wei; Guo, Yemin; Sun, Xia
Sensors and Actuators B: Chemical (2021130959 doi
 
S19W, T27W, and N330Y mutations in ACE2 enhance SARS-CoV-2 S-RBD binding toward both wild-type and antibody-resistant viruses and its molecular basis
Ye, Fei; Lin, Xi; Chen, Zimin; Yang, Fanli; Lin, Sheng; Yang, Jing; Chen, Hua; Sun, Honglu; Wang, Lingling; Wen, Ao; Zhang, Xindan; Dai, Yushan; Cao, Yu; Yang, Jingyun; Shen, Guobo; Yang, Li; Li, Jiong; Wang, Zhenling; Wang, Wei; Wei, Xiawei; Lu, Guangwen
Signal Transduction and Targeted Therapy 6 (1) (2021343 doi
 
Endogenous Stem Cell-Based In Situ Tissue Regeneration Using Electrostatically Interactive Hydrogel with a Newly Discovered Substance P Analog and VEGF-Mimicking Peptide
Park, Seung Hun; Ju, Hyeon Jin; Ji, Yun Bae; Shah, Masaud; Min, Byoung Hyun; Choi, Hak Soo; Choi, Sangdun; Kim, Moon Suk
Small n/a (n/a) (20212103244 doi
 
Cytotoxic potential of Allium sativum L. roots and their green synthesized nanoparticles supported with metabolomics and molecular docking analyses
Ahmed, Shereen S. T.; Fahim, John Refaat; Youssif, Khayrya A.; Amin, Mohamed N.; Abdel-Aziz, Hossam M. H.; Brachmann, Alexander O.; Piel, Jörn; Abdelmohsen, Usama Ramadan; Hamed, Ashraf Nageeb Elsayed
South African Journal of Botany 142 (2021131-139 doi
 
Potent urease inhibition and in Silico docking study of four secondary metabolites isolated from Heterophragma adenophyllum Seem
Rauf, Abdur; Al-Awthan, Yahya S.; Bahattab, Omar; Shah, Zafar Ali; Rashid, Umer; Bawazeer, Saud; Shariati, Mohammad Ali; Mahomoodally, Mohamad Fawzi; Anwar, Sirajudheen; Rengasamy, Kannan R. R.
South African Journal of Botany 142 (2021201-205 doi
 
Computational Analysis of Plant-Derived Terpenes as α -glucosidase Inhibitors for the Discovery of Therapeutic Agents against Type 2 Diabetes Mellitus
Shah, Mohibullah; Bashir, Sidra; Jaan, Samavia; Nawaz, Haq; Nishan, Umar; Abbasi, Sumra Wajid; Jamal, Syed Babar; Khan, Asifullah; Afridi, Sahib Gul; Iqbal, Anwar
South African Journal of Botany (2021doi
 
Docking-based virtual screening and identification of potential COVID-19 main protease inhibitors from brown algae
Rauf, Abdur; Rashid, Umer; Khalil, Anees Ahmed; Khan, Shahid Ali; Anwar, Sirajudheen; Alafnan, Ahmed; Alamri, Abdulhakeem; Rengasamy, Kannan R. R.
South African Journal of Botany (2021doi
 
Phytochemical profiling, In vitro antioxidant and identification of urease inhibitory metabolites from Erythrina suberosa flowers by GC-MS analysis and docking studies
Parveen, Shehla; Saleem, Hammad; Sarfraz, Muhammad; Khurshid, Umair; Habib, Maroof; Nazir, Mamona; Akhtar, Naseem; Nasim, Faiz-Ul-Hassan; Rashid, Umer; Chotana, Ghayoor Abbas
South African Journal of Botany (2021doi
 
Phytochemical investigation of Amphilophium paniculatum; an underexplored Bignoniaceae species as a source of SARS-CoV-2 Mpro inhibitory metabolites: isolation, identification, and molecular docking study
Samy, Mamdouh Nabil; Attia, Eman Zekry; Shoman, Mai E.; Khalil, Hany Ezzat; Sugimoto, Sachiko; Matsunami, Katsuyoshi; Fahim, John Refaat
South African Journal of Botany (2021doi
 
In vitro and in silico xanthine oxidase inhibitory potential of Benzofuran isolated from Viburnum grandiflorum Wall. Ex DC
Alam, Muhammad; Uddin, Ghias; Rashid, Umer; Rauf, Abdur; Raza, Muslim; Shah, Syed Muhammad Mukarram; Shah, Syed Uzair Ali; Naz, Saima; Khan, Khalid; Khan, Ajmal
South African Journal of Botany (2021doi
 
Antiglycation and enzyme inhibitory potential of salicylalazine isolated from Micromeria biflora (Buch.-Ham.ex D.Don) Benth
Rauf, Abdur; Bawazeer, Saud; Rashid, Umer; El-Esawi, Mohamed A.; Khan, Muhammad Humayun; Shah, Syed Uzair Ali; Mubarak, Mohammad S.; Rengasamy, Kannan R. R.
South African Journal of Botany (2021doi
 
Spectroscopic and computational investigation of the interaction between the new anticancer agent enasidenib and human serum albumin
Saber Abdelhameed, Ali; Bakheit, Ahmed H.; Hassan, Eman S.; Alanazi, Amer M.; Naglah, Ahmed M.; AlRabiah, Haitham
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2021120790 doi
 
Characterizing the binding interactions of sodiumbenzoatewithlysozymeat the molecular level using multi-spectroscopy, ITC and modeling methods
Huo, Chengqian; Liu, Guiliang; Xu, Mengchen; Li, Xiangxiang; Zong, Wansong; Liu, Rutao
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 263 (2021120213 doi
 
Azo-methoxy-calix[4]arene complexes with metal cations for chemical sensor applications: Characterization, QTAIM analyses and dispersion-corrected DFT- computations
Gassoumi, B.; Echabaane, M.; Ben Mohamed, F. E.; Nouar, L.; Madi, F.; Karayel, A.; Ghalla, H.; Castro, M. E.; Melendez, F. J.; Özkınalı, S.; Rouis, A.; Ben. Chaabane, R.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2021120242 doi
 
GATA-targeted compounds modulate cardiac subtype cell differentiation in dual reporter stem cell line
Välimäki, Mika J.; Leigh, Robert S.; Kinnunen, Sini M.; March, Alexander R.; de Sande, Ana Hernández; Kinnunen, Matias; Varjosalo, Markku; Heinäniemi, Merja; Kaynak, Bogac L.; Ruskoaho, Heikki
Stem Cell Research & Therapy 12 (1) (2021190 doi
 
Bioactive Stigmastadienone from Isodon rugosus as potential anticholinesterase, α-glucosidase and COX/LOX inhibitor: In-vitro and molecular docking studies
Alqahtani, Yahya S.
Steroids (2021108857 doi
 
Synthesis, Pharmacological Evaluation and Molecular Modelling Studies of Pregnenolone derivatives as Inhibitors of human dihydrofolate reductase
Bilal Tufail, Muhammad; Aamir Javed, Muhammad; Ikram, Muhammad; Mahnashi, Mater H.; Alyami, Bandar A.; Alqahtani, Yahya S.; Sadiq, Abdul; Rashid, Umer
Steroids (2021108801 doi
 
K-means clustering analysis, ADME/pharmacokinetic prediction, MEP, and molecular docking studies of potential cytotoxic agents
Belkadi, Ahlem; Kenouche, Samir; Melkemi, Nadjib; Daoud, Ismail; Djebaili, Rachida
Structural Chemistry (2021doi
 
Improving computational modeling coupled with ion mobility-mass spectrometry data for efficient drug metabolite structural determination
Ivashchenko, Dmytro A.; Cerqueira, Nuno M. F. S. A.; Magalhães, Alexandre L.
Structural Chemistry (2021doi
 
Paratope states in solution improve structure prediction and docking
Fernández-Quintero, Monica L.; Vangone, Anna; Loeffler, Johannes R.; Seidler, Clarissa A.; Georges, Guy; Liedl, Klaus R.
Structure (2021doi
 
Co-crystallization with diabodies: a case study for the introduction of synthetic symmetry
Chesterman, Chelsy; Arnold, Eddy
Structure (2021doi
 
Computational Insight into the Rope-Skipping Isomerization of Diarylether Cyclophanes
Summers, Thomas J.; Tupkar, Hrishikesh; Ozvat, Tyler M.; Tregillus, Zoë; Miller, Kenneth A.; DeYonker, Nathan J.
Symmetry 13 (11) (2021doi
 
Efficient synthesis of polysubstituted 1,5-benzodiazepinone dipeptide mimetics via an Ugi-4CR-Ullmann condensation sequence
Van Den Hauwe, Robin; Elsocht, Mathias; Hollanders, Charlie; Ballet, Steven
Synlett 0 (AAM) (2021doi
 
Synthesis of agelastatin A and derivatives premised on a hidden symmetry element leading to analogs displaying anticancer activity
Xue, Haoran; Svatek, Haleigh; Bertonha, Ariane F.; Reisenauer, Keighley; Robinson, Joshua; Kim, Minwoo; Ingros, Alec; Ho, Matthew; Taube, Joseph; Romo, Daniel
Tetrahedron (2021132340 doi
 
Highly Regio- and Diastereoselective Synthesis of Bis-triazolines
Chen, Yu; Panek, James S.
Tetrahedron (2021132119 doi
 
Combinatorial synthesis of new fluorescent scaffolds using click chemistry
Cleemann, Felix; Kum-Cheung, Wendy Loa; Karuso, Peter
Tetrahedron Letters (2021153520 doi
 
Molecular insight into the outside-in activation of integrin αvβ3 by 24(S)-hydroxycholesterol
Chen, Justin; Gc, Jeevan; Pokharel, Swechha; Bose, Santanu; Natesan, Senthil
The FASEB Journal 35 (S1) (2021doi
 
Structural insights into the ligand recognition and catalysis of the key aminobutanoyltransferase CntL in staphylopine biosynthesis
Luo, Zhiteng; Luo, Siting; Ju, Yingchen; Ding, Peng; Xu, Jun; Gu, Qiong; Zhou, Huihao
The FASEB Journal 35 (5) (2021e21575 doi
 
Structural Insights and Characterization of a Novel Transmembrane Binding Site for Potential Allosteric Modulation of the Mu-opioid Receptor
Szlenk, Christopher; Natesan, Senthil
The FASEB Journal 35 (S1) (2021doi
 
Acetylation of the influenza A virus polymerase subunit PA in the N-terminal domain positively regulates its endonuclease activity
Hatakeyama, Dai; Shoji, Masaki; Ogata, Seiryo; Masuda, Takeshi; Nakano, Masahiro; Komatsu, Tsugunori; Saitoh, Ayaka; Makiyama, Kyoko; Tsuneishi, Hazuki; Miyatake, Asuka; Takahira, Mizuki; Nishikawa, Erina; Ohkubo, Ayana; Noda, Takeshi; Kawaoka, Yoshihiro; Ohtsuki, Sumio; Kuzuhara, Takashi
The FEBS Journal n/a (n/a) (2021doi
 
Transmembrane protein 168 mutation reduces cardiomyocyte cell surface expression of Nav1.5 through αB-crystallin intracellular dynamics
Nguyen, Le Kim Chi; Shimizu, Akio; Soh, Joanne Ern Chi; Komeno, Masahiro; Sato, Akira; Ogita, Hisakazu
The Journal of Biochemistry (2021doi
 
Hydration of methemoglobin studied by in silico modeling and dielectric spectroscopy
Latypova, Larisa; Puzenko, Alexander; Poluektov, Yuri; Anashkina, Anastasia; Petrushanko, Irina; Bogdanova, Anna; Feldman, Yuri
The Journal of Chemical Physics 155 (1) (2021015101 doi
 
Identification of Functional Domains of CXCL14 Involved in High-Affinity Binding and Intracellular Transport of CpG DNA
Iwase, Rina; Naruse, Naoto; Nakagawa, Miho; Saito, Risa; Shigenaga, Akira; Otaka, Akira; Hara, Takahiko; Tanegashima, Kosuke
The Journal of Immunology (2021ji2100030 doi
 
Diversity-Oriented Synthesis of Spiropyrrolo[1,2-a]isoquinoline Derivatives via Diastereoselective and Regiodivergent Three-Component 1,3-Dipolar Cycloaddition Reactions: In Vitro and in Vivo Evaluation of the Antidiabetic Activity of Rhodanine Analogues
Toumi, Amani; Boudriga, Sarra; Hamden, Khaled; Daoud, Ismail; Askri, Moheddine; Soldera, Armand; Lohier, Jean-Francois; Strohmann, Carsten; Brieger, Lukas; Knorr, Michael
The Journal of Organic Chemistry (2021doi
 
Synthesis of cis-Oriented Vicinal Diphenylethylenes through a Lewis Acid-Promoted Annulation of Oxotriphenylhexanoates
Kamlar, Martin; Henriksson, Elin; Císařová, Ivana; Malo, Marcus; Sundén, Henrik
The Journal of Organic Chemistry (2021doi
 
Development of Methods for Convergent Synthesis of Chloroalkene Dipeptide Isosteres and Its Application
Kobayakawa, Takuya; Azuma, Chika; Watanabe, Yuki; Sawamura, Shunsuke; Taniguchi, Atsuhiko; Hayashi, Yoshio; Tsuji, Kohei; Tamamura, Hirokazu
The Journal of Organic Chemistry (2021doi
 
Simulation of the Positive Inotropic Peptide S100A1ct in Aqueous Environment by Gaussian Accelerated Molecular Dynamics
Glaser, Manuel; Bruce, Neil J.; Han, Sungho Bosco; Wade, Rebecca C.
The Journal of Physical Chemistry B (2021doi
 
Modification of the pH Dependence of Assembly of Yeast Cargo Receptor Emp47p Coiled-Coil Domains: Computational Design and Experimental Mutagenesis
Kato, Koichi; Nakayoshi, Tomoki; Kurimoto, Eiji; Oda, Akifumi
The Journal of Physical Chemistry B (2021doi
 
Interaction Analysis on the SARS-CoV-2 Spike Protein Receptor Binding Domain Using Visualization of the Interfacial Electrostatic Complementarity
Ishikawa, Takeshi; Ozono, Hiroki; Akisawa, Kazuki; Hatada, Ryo; Okuwaki, Koji; Mochizuki, Yuji
The Journal of Physical Chemistry Letters (202111267-11272 doi
 
Salt Mediated Modulation of Autolysis of Thermolysin-Like Proteinase, Salilysin, Isolated from a Moderate Halophile, Chromohalobacter salexigens DSM3043
Ishibashi, Matsujiro; Tanaka, Ryoichi; Yamasaki, Shunsuke; Tokunaga, Hiroko; Arakawa, Tsutomu; Tokunaga, Masao
The Protein Journal (2021doi
 
Synthesis and Evaluation of the Acetylcholinesterase Inhibitory Activities of Some Flavonoids Derived from Naringenin
Tran, The-Huan; Vo, Thi-Thu-Hien; Vo, Thi-Quynh-Nhi; Cao, Thi-Cam-Nhung; Tran, Thai-Son
The Scientific World Journal 2021 (20214817900 doi
 
Synthesis and Evaluation of the Acetylcholinesterase Inhibitory Activities of Some Flavonoids Derived from Naringenin
Tran, The-Huan; Vo, Thi-Thu-Hien; Vo, Thi-Quynh-Nhi; Cao, Thi-Cam-Nhung; Tran, Thai-Son
The Scientific World Journal 2021 (20214817900 doi
 
Automated Construction and Optimization Combined with Machine Learning to Generate Pt(II) Methane C–H Activation Transition States
Chen, Shusen; Nielson, Taylor; Zalit, Elayna; Skjelstad, Bastian Bjerkem; Borough, Braden; Hirschi, William J.; Yu, Spencer; Balcells, David; Ess, Daniel H.
Topics in Catalysis (2021doi
 
The Repurposed ACE2 Inhibitors: SARS-CoV-2 Entry Blockers of Covid-19
Ahmad, Iqrar; Pawara, Rahul; Surana, Sanjay; Patel, Harun
Topics in Current Chemistry 379 (6) (202140 doi
 
Bioactivity Profiling of Per- and Polyfluoroalkyl Substances (PFAS) Identifies Potential Toxicity Pathways Related to Molecular Structure
Houck, Keith A.; Patlewicz, Grace; Richard, Ann; Williams, Antony J.; Shobair, Mahmoud A.; Smeltz, Marci; Clifton, M. Scott; Wetmore, Barbara; Medvedev, Alex; Makarov, Sergei
Toxicology (2021152789 doi
 
Pharmacological postconditioning with sappanone A ameliorates myocardial ischemia reperfusion injury and mitochondrial dysfunction via AMPK-mediated mitochondrial quality control
Shi, Xiaojing; Li, Yang; Wang, Yaguang; Ding, Tiejia; Zhang, Xiaowen; Wu, Nan
Toxicology and Applied Pharmacology 427 (2021115668 doi
 
S-(+)-pentedrone and R-(+)-methylone as the most oxidative and cytotoxic enantiomers to dopaminergic SH-SY5Y cells: Role of MRP1 and P-gp in cathinones enantioselectivity
Silva, Bárbara; Palmeira, Andreia; Silva, Renata; Fernandes, Carla; de Pinho, Paula Guedes; Remião, Fernando
Toxicology and Applied Pharmacology (2021115442 doi
 
Structure-based molecular docking approach for identifying S‑formylglutathione hydrolase from Sphingobium chungbukense
Lee, Jin-Pyo; Shin, Woo-Ri; Ahn, Gna; Um, Hyun-Ju; Kim, Young-Chang; Kim, Sang Yong; Ahn, Ji-Young; Kim, Yang-Hoon
Toxicology and Environmental Health Sciences (2021doi
 
The potential of phenolic acids in therapy against snakebites: A review
Ferreira, Sarah de Sousa; Silva, Diana Pontes da; Torres-Rêgo, Manoela; Silva-Júnior, Arnóbio Antônio da; Fernandes-Pedrosa, Matheus de Freitas
Toxicon (2021doi
 
Breaking androgen receptor addiction of prostate cancer by targeting different functional domains in the treatment of advanced disease
Maylin, Zoe R.; Nicolescu, Radu C. B.; Pandha, Hardev; Asim, Mohammad
Translational Oncology 14 (8) (2021101115 doi
 
Identification of HLA-A2-Restricted Mutant Epitopes from Neoantigens of Esophageal Squamous Cell Carcinoma
Wang, Zhiwei; Ran, Ling; Chen, Chunxia; Shi, Ranran; Dong, Yu; Li, Yubing; Zhou, Xiuman; Qi, Yuanming; Zhu, Pingping; Gao, Yanfeng; Wu, Yahong
Vaccines 9 (10) (2021doi
 
Development of a SARS-CoV-2 Vaccine Candidate Using Plant-Based Manufacturing and a Tobacco Mosaic Virus-like Nano-Particle
Royal, Joshua M.; Simpson, Carrie A.; McCormick, Alison A.; Phillips, Amanda; Hume, Steve; Morton, Josh; Shepherd, John; Oh, Youngjun; Swope, Kelsi; DeBeauchamp, Jennifer L.; Webby, Richard J.; Cross, Robert W.; Borisevich, Viktoriya; Geisbert, Thomas W.; Demarco, Jennifer K.; Bratcher, Barry; Haydon, Hugh; Pogue, Gregory P.
Vaccines 9 (11) (2021doi
 
Genome Variability of Classical Swine Fever Virus during the 2018–2020 Epidemic in Japan
Nishi, Tatsuya; Fukai, Katsuhiko; Kato, Tomoko; Sawai, Kotaro; Yamamoto, Takehisa
Veterinary Microbiology (2021109128 doi
 
Characteristics of Classical Swine Fever Virus Variants Derived from Live Attenuated GPE− Vaccine Seed
Kim, Taksoo; Huynh, Loc T.; Hirose, Shizuka; Igarashi, Manabu; Hiono, Takahiro; Isoda, Norikazu; Sakoda, Yoshihiro
Viruses 13 (8) (2021doi
 
Antiviral Screen against Canine Distemper Virus-Induced Membrane Fusion Activity
Shrestha, Neeta; Gall, Flavio M.; Vesin, Jonathan; Chambon, Marc; Turcatti, Gerardo; Fotiadis, Dimitrios; Riedl, Rainer; Plattet, Philippe
Viruses 13 (1) (2021doi
 
Structure-Guided Creation of an Anti-HA Stalk Antibody F11 Derivative That Neutralizes Both F11-Sensitive and -Resistant Influenza A(H1N1)pdm09 Viruses
Kotani, Osamu; Suzuki, Yasushi; Saito, Shinji; Ainai, Akira; Ueno, Akira; Hemmi, Takuya; Sano, Kaori; Tabata, Koshiro; Yokoyama, Masaru; Suzuki, Tadaki; Hasegawa, Hideki; Sato, Hironori
Viruses 13 (9) (2021doi
 
Targeting the Complement Serine Protease MASP-2 as a Therapeutic Strategy for Coronavirus Infections
Flude, Ben M.; Nannetti, Giulio; Mitchell, Paige; Compton, Nina; Richards, Chloe; Heurich, Meike; Brancale, Andrea; Ferla, Salvatore; Bassetto, Marcella
Viruses 13 (2) (2021doi
 
Antiviral Activity Exerted by Natural Products against Human Viruses
Musarra-Pizzo, Maria; Pennisi, Rosamaria; Ben-Amor, Ichrak; Mandalari, Giuseppina; Sciortino, Maria T.
Viruses 13 (5) (2021doi
 
Functional Importance of Hydrophobic Patches on the Ebola Virus VP35 IFN-Inhibitory Domain
Kasajima, Nodoka; Matsuno, Keita; Miyamoto, Hiroko; Kajihara, Masahiro; Igarashi, Manabu; Takada, Ayato
Viruses 13 (11) (2021doi
 
Wielding the power of interactive molecular simulations
Lanrezac, André; Férey, Nicolas; Baaden, Marc
WIREs Computational Molecular Science n/a (n/a) (2021e1594 doi
 
Featurization strategies for protein–ligand interactions and their applications in scoring function development
Xiong, Guoli; Shen, Chao; Yang, Ziyi; Jiang, Dejun; Liu, Shao; Lu, Aiping; Chen, Xiang; Hou, Tingjun; Cao, Dongsheng
WIREs Computational Molecular Science n/a (n/a) (2021e1567 doi
 
[Bmim]FeCl4 mediated inhibition and toxicity during anaerobic digestion: Dose-response kinetics, Biochar-dependent detoxification and Microbial resistance
Li, Jingyi; Yao, Yilin; Shi, Yongsen; Tang, Jingchun; Gadow, Samir Ibrahim; Liu, Rutao; Niu, Qigui
Water Research (2021117969 doi
 
Improving the catalytic efficiency and substrate affinity of a novel esterase from marine Klebsiella aerogenes by random and site-directed mutation
Gao, Haofeng; Zhu, Runtao; Li, Zelong; Wang, Wanyi; Liu, Ziduo; Hu, Nan
World Journal of Microbiology and Biotechnology 37 (6) (2021106 doi
 
Roles of cytochrome P450 2A6 in the oxidation of flavone, 4´-hydroxyflavone, and 4´-, 3´-, and 2´-methoxyflavones by human liver microsomes
Nagayoshi, Haruna; Murayama, Norie; Takenaka, Shigeo; Kim, Vitchan; Kim, Donghak; Komori, Masayuki; Yamazaki, Hiroshi; Guengerich, F. Peter; Shimada, Tsutomu
Xenobiotica (20211-47 doi
 
Essential oils of Uvaria boniana – chemical composition, in vitro bioactivity, docking, and in silico ADMET profiling of selective major compounds
Ninh The, Son; Le Tuan, Anh; Dinh Thi Thu, Thuy; Nguyen Dinh, Luyen; Tran Thi, Tuyen; Pham-The, Hai
Zeitschrift für Naturforschung C (2021doi
 
SARS-CoV-2 integral membrane proteins shape the serological responses of  COVID-19 patients
Martin, Sophie; Heslan, Christopher; Jégou, Gwénaële; Eriksson, Leif A.; Le Gallo, Matthieu; Thibault, Vincent; Chevet, Eric; Godey, Florence; Avril, Tony
iSCIENCE (2021doi
 
Common and unique strategies of myoglobin evolution for deep sea adaptation of
Isogai, Yasuhiro; Imamura, Hiroshi; Nakae, Setsu; Sumi, Tomonari; Takahashi, Ken-ichi; Shirai, Tsuyoshi
iScience (2021doi
 
Photoswitchable Single-Stranded DNA-Peptide Coacervate Formation as a Dynamic  System for Reaction Control
Wee, Wen Ann; Sugiyama, Hiroshi; Park, Soyoung
iScience (2021doi
 
Identifying biophysical assays and in silico properties that enrich for slow clearance in clinical-stage therapeutic antibodies
Grinshpun, Boris; Thorsteinson, Nels; Pereira, Joao N. S.; Rippmann, Friedrich; Nannemann, David; Sood, Vanita D.; Fomekong Nanfack, Yves
mAbs 13 (1) (20211932230 doi
 
Microsecond-timescale MD simulation of EGFR minor mutation predicts the structural flexibility of EGFR kinase core that reflects EGFR inhibitor sensitivity
Yoshizawa, Takahiro; Uchibori, Ken; Araki, Mitsugu; Matsumoto, Shigeyuki; Ma, Biao; Kanada, Ryo; Seto, Yosuke; Oh-hara, Tomoko; Koike, Sumie; Ariyasu, Ryo; Kitazono, Satoru; Ninomiya, Hironori; Takeuchi, Kengo; Yanagitani, Noriko; Takagi, Satoshi; Kishi, Kazuma; Fujita, Naoya; Okuno, Yasushi; Nishio, Makoto; Katayama, Ryohei
npj Precision Oncology 5 (1) (202132 doi
 
Mining Cancer Cell Line-Based Drugs to Benefit KRAS(G12D) Pancreatic Adenocarcinoma Patients
Kaushik, A. C.; Mehmood, A.; Kumar, A.; Babu, A.; Wei, D. Q.; Zhao, Z.
2021 IEEE International Conference on Bioinformatics and Biomedicine (BIBM) (20212423-2428 doi
 
SeqGO-CPA: Improving Compound-Protein Binding Affinity Prediction with Sequence Information and Gene Ontology Knowledge
Wang, C.; Zhu, Y.; Wen, N.; Zhao, L.; Wang, J.
2021 IEEE International Conference on Bioinformatics and Biomedicine (BIBM) (2021354-359 doi
 
INSECTICIDAL PROTEINS FROM PLANTS AND METHODS FOR THEIR USE
Liu, Lu (Palo Alto, CA, US), Lum, Amy (Hayward, CA, US), Ong, Azalea S. (Castro Valley, CA, US), Schepers, Eric (Port Deposit, MD, US), Udranszky, Ingrid (Mountain View, CA, US), Zhong, Xiaohong (San Leandro, CA, US)
PIONEER HI-BRED INTERNATIONAL, INC. (Johnston, IA, US),  HEXIMA LIMITED (Melbourne, Victoria, AU) (2021)
 
In silico Studies of Biologically Active Molecules
Atanassov, Krassimir T.; Pajeva, Ilza; Tsakovska, Ivanka; Pencheva, Tania; Alov, Petko; Al Sharif, Merilin; Lessigiarska, Iglika; Jereva, Dessislava; Diukendjieva, Antonia
Research in Computer Science in the Bulgarian Academy of Sciences Springer International Publishing (2021421-451 doi
 
Fast, Routine Free Energy of Binding Estimation Using MovableType
Westerhoff, Lance M.; Zheng, Zheng
Free Energy Methods in Drug Discovery: Current State and Future Directions 1397 American Chemical Society (2021247-265 doi
 
ANTI-PD-1 ANTIBODIES
Fayadat-dilman, Laurence (San Carlos, CA, US), Juan, Veronica (Redwood City, CA, US), Khan, Shireen (Castro Valley, CA, US), Huang, Shaopeng (Shanghai, CN), Ying, Hua (Shanghai, CN)
MERCK SHARP & DOHME CORP. (Rahway, NJ, US) (2021)
 
Carbonic Anhydrase Inhibitors: Identifying Therapeutic Cancer Agents Through Virtual Screening
Chegwidden, W. Richard; Carter, Nicholas D.; Poli, Giulio; Supuran, Claudiu T.; Tuccinardi, Tiziano
The Carbonic Anhydrases: Current and Emerging Therapeutic Targets Springer International Publishing (2021237-252 doi
 
Online Learning in K-12 Schools Amid Covid-19 in South Korea: Challenges and Opportunities
Burgos, Daniel; Tlili, Ahmed; Tabacco, Anita; Cha, Hyunjin; So, Hyo-Jeong
Radical Solutions for Education in a Crisis Context: COVID-19 as an Opportunity for Global Learning Springer Singapore (2021283-294 doi
 
Single Molecule Non-cleavable Multiply Active Antibacterials
Bremner, John; Bremner, John
Multiple Action-Based Design Approaches to Antibacterials Springer Singapore (202151-119 doi
 
RSV F Protein Mutants
Che, Ye (Groton, CT, US), Dormitzer, Philip Ralph (Armonk, NY, US), Gribenko, Alexey Vyacheslavovich (New City, NY, US), Handke, Luke David (Nyack, NY, US), Prasad, Avvari Krishna (Chapel Hill, NC, US), Qiu, Xiayang (Mystic, CT, US), Ruppen, Mark Edward (Cresco, PA, US), Song XI, (Waterford, CT, US), Swanson, Kena Anne (Pearl River, NY, US), Kodali, Srinivas (Hillsborough, NJ, US), Xu, Xin (Mahwah, NJ, US), Efferen, Kariann Sweeney (Stamford, CT, US), Cai, Ping (New City, NY, US), Tompkins, Kristin Rachael (Garrison, NY, US), Nunez, Lorna Del Pilar (Briarcliff Manor, NY, US)
Pfizer Inc. (New York, NY, US) (2021)
 
FMO Drug Design Consortium
Mochizuki, Yuji; Tanaka, Shigenori; Fukuzawa, Kaori; Fukuzawa, Kaori; Tanaka, Shigenori; Yagi, Yoichiro; Kurita, Noriyuki; Kawashita, Norihito; Takaba, Kenichiro; Honma, Teruki
Recent Advances of the Fragment Molecular Orbital Method: Enhanced Performance and Applicability Springer Singapore (2021127-181 doi
 
ANTI-TIGIT ANTIBODIES
Williams, Sybil M. G. (Wayland, MA, US), Seghezzi, Wolfgang (Mountain View, CA, US), Fayadat-dilman, Laurence (Sunnyvale, CA, US), Liang, Linda (Mountain View, CA, US), Juan, Veronica (Redwood City, CA, US)
Merck Sharp & Dohme Corp. (Rahway, NJ, US) (2021)
 
Optimizing Simulations Protocols for Relative Free Energy Calculations
Labute, Paul; Ebert, Maximilian
Free Energy Methods in Drug Discovery: Current State and Future Directions 1397 American Chemical Society (2021227-245 doi
 
Free Energy Methods in Drug Discovery—Introduction
Cournia, Zoe; Chipot, Christophe; Roux, Benoît; York, Darrin M.; Sherman, Woody
Free Energy Methods in Drug Discovery: Current State and Future Directions 1397 American Chemical Society (20211-38 doi
 
Dissecting the Drug Development Strategies Against SARS-CoV-2 Through Diverse Computational Modeling Techniques
Adhikari, Nilanjan; Amin, Sk Abdul; Jha, Tarun
Springer US (20201-103 doi
 
Toward Playbooks, Workflows and Federated Models for Agrochemical Discovery and De-risking
Goldsmith, Michael Rock; Kroemer, Jeremy A.; Pokhrel, Suman; Chang, Daniel T.; Fortin, Guillaume M.; Deschenes, Alain
Crop Protection Products for Sustainable Agriculture 1390 American Chemical Society (2021181-200 doi
 
HUMAN IL-23 ANTIGEN BINDING PROTEINS
Towne, Jennifer E. (Seattle, WA, US), Cheng, Janet D. (Montclair, CA, US), O'neill, Jason C. (Brier, WA, US), Zhang, Yu (Shoreline, WA, US), Sun, Yu (Seattle, WA, US), Cerne, Heather (Seattle, WA, US), Piper, Derek E. (Santa Clara, CA, US), Ketchem, Randal R. (Snohomish, WA, US)
AMGEN INC. (Thousand Oaks, CA, US) (2021)
 
Ligand- and Structure-Based Virtual Screening in Drug Discovery
Bhunia, Shome S.; Saxena, Mridula; Saxena, Anil K.
Springer Berlin Heidelberg (20211-59 doi
 
Free Energy Methods in Drug Discovery: Who We Are, Where We Are, and Where We Are Going
Armacost, Kira A.; Gladstone, Eric C.; Thompson, David C.
Free Energy Methods in Drug Discovery: Current State and Future Directions 1397 American Chemical Society (2021267-287 doi
 
Chapter 7
Adejare, Adeboye; Gianti, Eleonora; Zauhar, Randy J.
Remington (Twenty-third Edition) Academic Press (2021129-153 doi
 
Mapping Exposure onto Nanoscale Toxicity Measures
Lead, Jamie R.; Doak, Shareen H.; Clift, Martin J. D.; Vallero, Daniel A.
Nanotoxicology in Humans and the Environment Springer International Publishing (2021141-191 doi
 
Identification of Dengue NS2B-NS3 Protease Inhibitors Through High-Throughput Virtual Screening—Impacts on Drug Development Against the Dengue Virus
Ahmad, Shamim I.; Murtuja, Sheikh; Shilkar, Deepak; Sarkar, Biswatrish; Sinha, Barij Nayan; Jayaprakash, Venkatesan
Human Viruses: Diseases, Treatments and Vaccines : The New Insights Springer International Publishing (202193-120 doi
 
BINDING FUNCTION 3 (BF3) SITE COMPOUNDS AS THERAPEUTICS AND METHODS FOR THEIR USE
Rennie, Paul (Richmond, CA), Tcherkassov, Artem (Vancouver, CA), Young, Robert N. (Burnaby, CA), Andre, Christophe M. (Laissac, FR)
THE UNIVERSITY OF BRITISH COLUMBIA (Vancouver, CA)
 
How to Perform FMO Calculation in Drug Discovery
Mochizuki, Yuji; Tanaka, Shigenori; Fukuzawa, Kaori; Fukuzawa, Kaori; Watanabe, Chiduru; Okiyama, Yoshio; Nakano, Tatsuya
Recent Advances of the Fragment Molecular Orbital Method: Enhanced Performance and Applicability Springer Singapore (202193-125 doi
 
Molecular Simulation–Driven Drug Repurposing for the Identification of Inhibitors Against Non-Structural Proteins of SARS-CoV-2
Pathak, Amita; Singh, Bhumika; Chaurasia, Dheeraj Kumar; Jayaram, B.
Methods in Pharmacology and Toxicology Springer US (20211-31 doi
 
Chapter 18
Das, Surajit; Dash, Hirak Ranjan; Patel, Neha P.; Jain, Ankita; Haldar, Soumya
Microbial and Natural Macromolecules Academic Press (2021455-493 doi