2020 to Date

Structure of the essential inner membrane lipopolysaccharide–PbgA complex
Clairfeuille, Thomas; Buchholz, Kerry R.; Li, Qingling; Verschueren, Erik; Liu, Peter; Sangaraju, Dewakar; Park, Summer; Noland, Cameron L.; Storek, Kelly M.; Nickerson, Nicholas N.; Martin, Lynn; Dela Vega, Trisha; Miu, Anh; Reeder, Janina; Ruiz-Gonzalez, Maria; Swem, Danielle; Han, Guanghui; DePonte, Daniel P.; Hunter, Mark S.; Gati, Cornelius; Shahidi-Latham, Sheerin; Xu, Min; Skelton, Nicholas; Sellers, Benjamin D.; Skippington, Elizabeth; Sandoval, Wendy; Hanan, Emily J.; Payandeh, Jian; Rutherford, Steven T.
Nature (2020doi
 
Structural insights into probe-dependent positive allosterism of the GLP-1 receptor
Bueno, Ana B.; Sun, Bingfa; Willard, Francis S.; Feng, Dan; Ho, Joseph D.; Wainscott, David B.; Showalter, Aaron D.; Vieth, Michal; Chen, Qi; Stutsman, Cynthia; Chau, Betty; Ficorilli, James; Agejas, Francisco J.; Cumming, Graham R.; Jiménez, Alma; Rojo, Isabel; Kobilka, Tong Sun; Kobilka, Brian K.; Sloop, Kyle W.
Nature Chemical Biology (2020doi
 
Structural basis of indisulam-mediated RBM39 recruitment to DCAF15 E3 ligase complex
Bussiere, Dirksen E.; Xie, Lili; Srinivas, Honnappa; Shu, Wei; Burke, Ashley; Be, Celine; Zhao, Junping; Godbole, Adarsh; King, Dan; Karki, Rajeshri G.; Hornak, Viktor; Xu, Fangmin; Cobb, Jennifer; Carte, Nathalie; Frank, Andreas O.; Frommlet, Alexandra; Graff, Patrick; Knapp, Mark; Fazal, Aleem; Okram, Barun; Jiang, Songchun; Michellys, Pierre-Yves; Beckwith, Rohan; Voshol, Hans; Wiesmann, Christian; Solomon, Jonathan M.; Paulk, Joshiawa
Nature Chemical Biology 16 (1) (202015-23 doi
 
Development of an exon skipping therapy for X-linked Alport syndrome with truncating variants in COL4A5
Yamamura, Tomohiko; Horinouchi, Tomoko; Adachi, Tomomi; Terakawa, Maki; Takaoka, Yutaka; Omachi, Kohei; Takasato, Minoru; Takaishi, Kiyosumi; Shoji, Takao; Onishi, Yoshiyuki; Kanazawa, Yoshito; Koizumi, Makoto; Tomono, Yasuko; Sugano, Aki; Shono, Akemi; Minamikawa, Shogo; Nagano, China; Sakakibara, Nana; Ishiko, Shinya; Aoto, Yuya; Kamura, Misato; Harita, Yutaka; Miura, Kenichiro; Kanda, Shoichiro; Morisada, Naoya; Rossanti, Rini; Ye, Ming Juan; Nozu, Yoshimi; Matsuo, Masafumi; Kai, Hirofumi; Iijima, Kazumoto; Nozu, Kandai
Nature Communications 11 (1) (20202777 doi
 
B38-CAP is a bacteria-derived ACE2-like enzyme that suppresses hypertension and cardiac dysfunction
Minato, Takafumi; Nirasawa, Satoru; Sato, Teruki; Yamaguchi, Tomokazu; Hoshizaki, Midori; Inagaki, Tadakatsu; Nakahara, Kazuhiko; Yoshihashi, Tadashi; Ozawa, Ryo; Yokota, Saki; Natsui, Miyuki; Koyota, Souichi; Yoshiya, Taku; Yoshizawa-Kumagaye, Kumiko; Motoyama, Satoru; Gotoh, Takeshi; Nakaoka, Yoshikazu; Penninger, Josef M.; Watanabe, Hiroyuki; Imai, Yumiko; Takahashi, Saori; Kuba, Keiji
Nature Communications 11 (1) (20201058 doi
 
A predator-prey interaction between a marine Pseudoalteromonas sp. and Gram-positive bacteria
Tang, Bai-Lu; Yang, Jie; Chen, Xiu-Lan; Wang, Peng; Zhao, Hui-Lin; Su, Hai-Nan; Li, Chun-Yang; Yu, Yang; Zhong, Shuai; Wang, Lei; Lidbury, Ian; Ding, Haitao; Wang, Min; McMinn, Andrew; Zhang, Xi-Ying; Chen, Yin; Zhang, Yu-Zhong
Nature Communications 11 (1) (2020285 doi
 
The Indian cobra reference genome and transcriptome enables comprehensive identification of venom toxins
Suryamohan, Kushal; Krishnankutty, Sajesh P.; Guillory, Joseph; Jevit, Matthew; Schröder, Markus S.; Wu, Meng; Kuriakose, Boney; Mathew, Oommen K.; Perumal, Rajadurai C.; Koludarov, Ivan; Goldstein, Leonard D.; Senger, Kate; Dixon, Mandumpala Davis; Velayutham, Dinesh; Vargas, Derek; Chaudhuri, Subhra; Muraleedharan, Megha; Goel, Ridhi; Chen, Ying-Jiun J.; Ratan, Aakrosh; Liu, Peter; Faherty, Brendan; de la Rosa, Guillermo; Shibata, Hiroki; Baca, Miriam; Sagolla, Meredith; Ziai, James; Wright, Gus A.; Vucic, Domagoj; Mohan, Sangeetha; Antony, Aju; Stinson, Jeremy; Kirkpatrick, Donald S.; Hannoush, Rami N.; Durinck, Steffen; Modrusan, Zora; Stawiski, Eric W.; Wiley, Kristen; Raudsepp, Terje; Kini, R. Manjunatha; Zachariah, Arun; Seshagiri, Somasekar
Nature Genetics (2020doi
 
Macromolecular modeling and design in Rosetta: recent methods and frameworks
Leman, Julia Koehler; Weitzner, Brian D.; Lewis, Steven M.; Adolf-Bryfogle, Jared; Alam, Nawsad; Alford, Rebecca F.; Aprahamian, Melanie; Baker, David; Barlow, Kyle A.; Barth, Patrick; Basanta, Benjamin; Bender, Brian J.; Blacklock, Kristin; Bonet, Jaume; Boyken, Scott E.; Bradley, Phil; Bystroff, Chris; Conway, Patrick; Cooper, Seth; Correia, Bruno E.; Coventry, Brian; Das, Rhiju; De Jong, René M.; DiMaio, Frank; Dsilva, Lorna; Dunbrack, Roland; Ford, Alexander S.; Frenz, Brandon; Fu, Darwin Y.; Geniesse, Caleb; Goldschmidt, Lukasz; Gowthaman, Ragul; Gray, Jeffrey J.; Gront, Dominik; Guffy, Sharon; Horowitz, Scott; Huang, Po-Ssu; Huber, Thomas; Jacobs, Tim M.; Jeliazkov, Jeliazko R.; Johnson, David K.; Kappel, Kalli; Karanicolas, John; Khakzad, Hamed; Khar, Karen R.; Khare, Sagar D.; Khatib, Firas; Khramushin, Alisa; King, Indigo C.; Kleffner, Robert; Koepnick, Brian; Kortemme, Tanja; Kuenze, Georg; Kuhlman, Brian; Kuroda, Daisuke; Labonte, Jason W.; Lai, Jason K.; Lapidoth, Gideon; Leaver-Fay, Andrew; Lindert, Steffen; Linsky, Thomas; London, Nir; Lubin, Joseph H.; Lyskov, Sergey; Maguire, Jack; Malmström, Lars; Marcos, Enrique; Marcu, Orly; Marze, Nicholas A.; Meiler, Jens; Moretti, Rocco; Mulligan, Vikram Khipple; Nerli, Santrupti; Norn, Christoffer; Ó’Conchúir, Shane; Ollikainen, Noah; Ovchinnikov, Sergey; Pacella, Michael S.; Pan, Xingjie; Park, Hahnbeom; Pavlovicz, Ryan E.; Pethe, Manasi; Pierce, Brian G.; Pilla, Kala Bharath; Raveh, Barak; Renfrew, P. Douglas; Burman, Shourya S. Roy; Rubenstein, Aliza; Sauer, Marion F.; Scheck, Andreas; Schief, William; Schueler-Furman, Ora; Sedan, Yuval; Sevy, Alexander M.; Sgourakis, Nikolaos G.; Shi, Lei; Siegel, Justin B.; Silva, Daniel-Adriano; Smith, Shannon; Song, Yifan; Stein, Amelie; Szegedy, Maria; Teets, Frank D.; Thyme, Summer B.; Wang, Ray Yu-Ruei; Watkins, Andrew; Zimmerman, Lior; Bonneau, Richard
Nature Methods (2020doi
 
Discovery of PF-06835919: A Potent Inhibitor of Ketohexokinase (KHK) for the Treatment of Metabolic Disorders Driven by the Overconsumption of Fructose
Futatsugi, Kentaro; Smith, Aaron C.; Tu, Meihua; Raymer, Brian; Ahn, Kay; Coffey, Steven B.; Dowling, Matthew S.; Fernando, Dilinie P.; Gutierrez, Jemy A.; Huard, Kim; Jasti, Jayasankar; Kalgutkar, Amit S.; Knafels, John D.; Pandit, Jayvardhan; Parris, Kevin D.; Perez, Sylvie; Pfefferkorn, Jeffrey A.; Price, David A.; Ryder, Tim; Shavnya, Andre; Stock, Ingrid A.; tsai, andy s; Tesz, Gregory J.; Thuma, Benjamin A.; Weng, Yan; Wisniewska, Hanna; Xing, Gang; Zhou, Jun; Magee, Thomas V.
Journal of Medicinal Chemistry (2020doi
 
Photohormones Enable Optical Control of the Peroxisome Proliferator-Activated Receptor Gamma (PPAR)
Hinnah, Konstantin; Willems, Sabine; Morstein, Johannes; Heering, Jan; Hartrampf, Felix; Broichhagen, Johannes; Leippe, Philipp; Merk, Daniel; Trauner, Dirk
Journal of Medicinal Chemistry (2020doi
 
Rational Design of Suprastat, a Novel Selective Histone Deacetylase 6 Inhibitor with the Ability to Potentiate Immunotherapy in Melanoma Models
Noonepalle, Satish; Shen, Sida; Ptacek, Jakub; Tavares, Maurício T.; Zhang, GuiPing; Stransky, Jan; Pavlicek, Jiri; Ferreira, Glaucio M.; Hadley, Melissa; Pelaez, Guido; Bařinka, Cyril; Kozikowski, Alan P.; Villagra, Alejandro
Journal of Medicinal Chemistry (2020doi
 
Discovery of a Copper-Based Mcl-1 Inhibitor as an Effective Antitumor Agent
Lu, Xing; Liu, Yancheng; Orvig, Chris; Liang, Hong; Chen, Zhen-Feng
Journal of Medicinal Chemistry (2020doi
 
Identification and Optimization of Pyrrolidine Derivatives as Highly Potent Ghrelin Receptor Full Agonists
Cooper, Martin; Llinas, Antonio; Hansen, Peter R.; Caffrey, Moya; Ray, Asim; Sjodin, Stina; Shamovsky, Igor; Wada, Hiroki; Jellesmark Jensen, Tina; Sivars, Ulf; Hultin, Leif; Andersson, Ulf; Lundqvist, Sara; Gedda, Karin; Jinton, Lisa; Krutrok, Nina; Lewis, Richard J.; Jansson, Paul; Gardelli, Cristina
Journal of Medicinal Chemistry (2020doi
 
Chemoreactive-inspired discovery of influenza A virus dual inhibitor to block hemagglutinin-mediated adsorption and membrane fusion
Wu, Guangwei; Yu, Guihong; Yu, Yunjia; Yang, Shuang; Duan, Zhongwei; Wang, Wei; Liu, Yan-Kai; Yu, Rilei; Li, Jing; Zhu, Tianjiao; Gu, Qianqun; Li, Dehai
Journal of Medicinal Chemistry (2020doi
 
Fragment Screening Hit Draws Attention to a Novel Transient Pocket Adjacent to the Recognition Site of the tRNA-Modifying Enzyme TGT
Hassaan, Engi; Hohn, Christoph; Ehrmann, Frederik R.; Goetzke, Friedrich Wieland; Movsisyan, Levon; Hüfner-Wulsdorf, Tobias; Sebastiani, Maurice; Hartsch, Adrian; Reuter, Klaus; Diederich, François; Klebe, Gerhard
Journal of Medicinal Chemistry (2020doi
 
Design and Synthesis of a Trifunctional Molecular System “Programmed” to Block Epidermal Growth Factor Receptor Tyrosine Kinase, Induce High Levels of DNA Damage, and Inhibit the DNA Repair Enzyme (Poly(ADP-ribose) Polymerase) in Prostate Cancer Cells
Schmitt, Julie; Huang, Shanlong; Goodfellow, Elliot; Williams, Christopher; Jean-Claude, Bertrand J.
Journal of Medicinal Chemistry (2020doi
 
Chemists: AI is here, unite to get the benefits
Griffen, Edward J.; Dossetter, Alexander G.; Leach, Andrew G.
Journal of Medicinal Chemistry (2020doi
 
Discovery of SHP2-D26 as a First, Potent, and Effective PROTAC Degrader of SHP2 Protein
Wang, Mingliang; Lu, Jianfeng; Wang, Mi; Yang, Chao-Yie; Wang, Shaomeng
Journal of Medicinal Chemistry (2020doi
 
Structural studies on the inhibitory binding mode of aromatic coumarinic esters to human kallikrein-related peptidase 7
Hanke, Stefanie; Tindall, Catherine; Pippel, Jan; Ulbricht, David; Pirotte, Bernard; Reboud- Ravaux, Michele; Heiker, John T.; Sträter, Norbert
Journal of Medicinal Chemistry (2020doi
 
Discovery of M-808 as a Highly Potent, Covalent, Small-Molecule Inhibitor of the Menin–MLL Interaction with Strong In Vivo Antitumor Activity
Xu, Shilin; Aguilar, Angelo; Huang, Liyue; Xu, Tianfeng; Zheng, Ke; McEachern, Donna; Przybranowski, Sally; Foster, Caroline; Zawacki, Kaitlin; Liu, Zhaomin; Chinnaswamy, Krishnapriya; Stuckey, Jeanne; Wang, Shaomeng
Journal of Medicinal Chemistry (2020doi
 
Computational Chemistry on a Budget – Supporting Drug Discovery with Limited Resources
Willems, Henriette; De Cesco, Stephane; Svensson, Fredrik
Journal of Medicinal Chemistry (2020doi
 
Discovery of a Dual Tubulin Polymerization and Cell Division Cycle 20 Homologue Inhibitor via Structural Modification on Apcin
Huang, Pan; Le, Xiangyang; Huang, Fei; Yang, Jie; Yang, Haofeng; Ma, Junlong; Hu, Gaoyun; Li, Qianbin; Chen, Zhuo
Journal of Medicinal Chemistry (2020doi
 
Molecular Interactions of Pyrazine-based Compounds to Proteins
Juhás, Martin; Zitko, Jan
Journal of Medicinal Chemistry (2020doi
 
Interrogating the lactate dehydrogenase tetramerization site using (stapled) peptides
Thabault, Léopold; Brisson, Lucie; Brustenga, Chiara; Martinez Gache, Santiago Agustin; Prevost, Julien R. C.; Kozlova, Arina; Spillier, Quentin; Liberelle, Maxime; Benyahia, Zohra; Messens, Joris; Copetti, Tamara; Sonveaux, Pierre; Frédérick, Raphaël
Journal of Medicinal Chemistry (2020doi
 
Selective DYRK1A Inhibitor for the Treatment of Type 1 Diabetes: Discovery of 6-Azaindole Derivative GNF2133
Liu, Yahu A.; Jin, Qihui; Zou, Yefen; Ding, Qiang; Yan, Shanshan; Wang, Zhicheng; Hao, Xueshi; Nguyen, Bao; Zhang, Xiaoyue; Pan, Jianfeng; Mo, Tingting; Jacobsen, Kate; Lam, Thanh; Wu, Tom Y. H.; Petrassi, H. Michael; Bursulaya, Badry; DiDonato, Michael; Gordon, W. Perry; Liu, Bo; Baaten, Janine; Hill, Robert; Nguyen-Tran, Vân; Qiu, Minhua; Zhang, You-Qing; Kamireddy, Anwesh; Espinola, Sheryll; Deaton, Lisa; Ha, Sukwon; Harb, George; Jia, Yong; Li, Jing; Shen, Weijun; Schumacher, Andrew M.; Colman, Karyn; Glynne, Richard; Pan, Shifeng; McNamara, Peter; Laffitte, Bryan; Meeusen, Shelly; Molteni, Valentina; Loren, Jon
Journal of Medicinal Chemistry (2020doi
 
Computational Method for Structure-Based Analysis of SAR Transfer
Bonanni, Davide; Lolli, Marco L.; Bajorath, Jürgen
Journal of Medicinal Chemistry (2020doi
 
Breaking the Glass Ceiling in Simulation and Modeling: Women in Pharmaceutical Discovery
Damm-Ganamet, Kelly L.; DesJarlais, Renee; Marrone, Tami; Shih, Amy Y.; Schiffer, Jamie; Perez Benito, Laura; Mirzadegan, Taraneh
Journal of Medicinal Chemistry (2020doi
 
Journeying Through the Field of Medicinal Chemistry: Perspectives from Graduate Researchers
Koerperich, Zoe M.; Kennelly, Samantha; McDermott, Connor M.; Bentz, Nicole Mai; Buchholz, Caroline; Fuller, Jessica; Kilic, Ozgun; Ge, Peng
Journal of Medicinal Chemistry (2020doi
 
Discovery of a Small Side Cavity in Sphingosine Kinase 2 that Enhances Inhibitor Potency and Selectivity
Sibley, Christopher D.; Morris, Emily A.; Kharel, Yugesh; Brown, Anne M.; Bevan, David R.; Lynch, Kevin R.; Santos, Webster L.
Journal of Medicinal Chemistry (2020doi
 
Structure guided design and synthesis of furyl thiazolidinedione derivatives as inhibitors of GLUT 1 and GLUT 4, and evaluation of their anti-leukemic potential
Tilekar, Kalpana; Upadhyay, Neha; Hess, Jessica D.; Macias, Lucasantiago Henze; Mrowka, Piotr; Aguilera, Renato J.; Meyer-Almes, Franz-Josef; Iancu, Cristina V.; Choe, Jun-yong; Ramaa, C. S.
European Journal of Medicinal Chemistry 202 (2020112603 doi
 
Discovery of novel VX-809 hybrid derivatives as F508del-CFTR correctors by molecular modeling, chemical synthesis and biological assays
Parodi, Alice; Righetti, Giada; Pesce, Emanuela; Salis, Annalisa; Tasso, Bruno; Urbinati, Chiara; Tomati, Valeria; Damonte, Gianluca; Rusnati, Marco; Pedemonte, Nicoletta; Cichero, Elena; Millo, Enrico
European Journal of Medicinal Chemistry (2020112833 doi
 
Discovery of the first potent and selective αvβ5 integrin inhibitor based on an amide-containing core
Lippa, Rhys A.; Barrett, John; Pal, Sandeep; Rowedder, James E.; Murphy, John A.; Barrett, Tim N.
European Journal of Medicinal Chemistry (2020112719 doi
 
Synthesis of biphenyl oxazole derivatives via Suzuki coupling and biological evaluations as nucleotide pyrophosphatase/phosphodiesterase-1 and -3 inhibitors
Ahmad, Haseen; Ullah, Saif; Rahman, Fouzia; Saeed, Aamer; Pelletier, Julie; Sévigny, Jean; Hassan, Abbas; Iqbal, Jamshed
European Journal of Medicinal Chemistry (2020112759 doi
 
Expanding the anticancer potential of 1,2,3-triazoles via simultaneously targeting Cyclooxygenase-2, 15-lipoxygenase and tumor-associated carbonic anhydrases
Elzahhar, Perihan A.; Abd El Wahab, Shrouk M.; Elagawany, Mohamed; Daabees, Hoda; Belal, Ahmed S. F.; El-Yazbi, Ahmed F.; Eid, Ali H.; Alaaeddine, Rana; Hegazy, Rehab R.; Allam, Rasha M.; Helmy, Maged W.; Bahaa, Elgendy; Angeli, Andrea; El-Hawash, Soad A.; Supuran, Claudiu T.
European Journal of Medicinal Chemistry 200 (2020112439 doi
 
Design, synthesis, in vitro and in vivo biological evaluation of 2-amino-3-aroylbenzo[b]furan derivatives as highly potent tubulin polymerization inhibitors
Oliva, Paola; Romagnoli, Romeo; Manfredini, Stefano; Brancale, Andrea; Ferla, Salvatore; Hamel, Ernest; Ronca, Roberto; Maccarinelli, Federica; Giacomini, Arianna; Rruga, Fatlum; Mariotto, Elena; Viola, Giampietro; Bortolozzi, Roberta
European Journal of Medicinal Chemistry 200 (2020112448 doi
 
Identification of a new series of flavopiridol-like structures as kinase inhibitors with high cytotoxic potency
Ibrahim, Nada; Bonnet, Pascal; Brion, Jean-Daniel; Peyrat, Jean-François; Bignon, Jerome; Levaique, Helene; Josselin, Béatrice; Robert, Thomas; Colas, Pierre; Bach, Stéphane; Messaoudi, Samir; Alami, Mouad; Hamze, Abdallah
European Journal of Medicinal Chemistry 199 (2020112355 doi
 
Design, synthesis and biological evaluation of pyrazolo[3,4-d]pyrimidine-based protein kinase D inhibitors
Gilles, Philippe; Kashyap, Rudra S.; Freitas, Maria João; Ceusters, Sam; Van Asch, Koen; Janssens, Anke; De Jonghe, Steven; Persoons, Leentje; Cobbaut, Mathias; Daelemans, Dirk; Van Lint, Johan; Voet, Arnout R. D.; De Borggraeve, Wim M.
European Journal of Medicinal Chemistry (2020112638 doi
 
(±)-trans-2-phenyl-2,3-dihydrobenzofurans as leishmanicidal agents: synthesis, in vitro evaluation and SAR analysis
Bernal, Freddy A.; Gerhards, Marcel; Kaiser, Marcel; Wünsch, Bernhard; Schmidt, Thomas J.
European Journal of Medicinal Chemistry (2020112493 doi
 
A combinatorial target screening strategy for deorphaning macromolecular targets of natural product
Wei, Hui; Guan, Yi-Di; Zhang, Liu-Xia; Liu, Shao; Lu, Ai-Ping; Cheng, Yan; Cao, Dong-Sheng
European Journal of Medicinal Chemistry (2020112644 doi
 
Identification of Novel Quinoline Analogues Bearing Thiazolidinones as Potent Kinase Inhibitors for the Treatment of Colorectal Cancer
Zhou, Yuting; Xu, Xingwei; Wang, Fei; He, Huan; Gong, Guowei; Xiong, Li; Qi, Baohui
European Journal of Medicinal Chemistry (2020112643 doi
 
Identifying representative kinases for inhibitor evaluation via systematic analysis of compound-based target relationships
Laufkötter, Oliver; Laufer, Stefan; Bajorath, Jürgen
European Journal of Medicinal Chemistry (2020112641 doi
 
Open and rearranged norbornane derived polycyclic cage molecules as potential neuroprotective agents through attenuation of MPP+- and calcium overload-induced excitotoxicity in neuroblastoma SH-SY5Y cells
Egunlusi, Ayodeji O.; Malan, Sarel F.; Omoruyi, Sylvester I.; Ekpo, Okobi E.; Palchykov, Vitalii A.; Joubert, Jacques
European Journal of Medicinal Chemistry (2020112617 doi
 
Rationally Engineered Prolyl Endopeptidases from Sphingomonas Capsulata with Improved Hydrolytic Activity towards Pathogenic Peptides of Celiac Diseases
Xiao, Bin; Zhang, Chun; Song, Xiaotong; Wu, Miao; Mao, Jianping; Yu, Rong; Zheng, Yongxiang
European Journal of Medicinal Chemistry (2020112499 doi
 
Design, synthesis and biological evaluation of rasagiline-clorgyline hybrids as novel dual inhibitors of monoamine oxidase-B and amyloid-β aggregation against Alzheimer's disease
Xie, Sai-Sai; Liu, Jing; Tang, Chunli; Pang, Chengyun; Li, Qing; Qin, Yuelian; Nong, Xiaojie; Zhang, Zhipeng; Guo, Jie; Cheng, Maojun; Tang, Weizhong; Liang, Ningsheng; Jiang, Neng
European Journal of Medicinal Chemistry (2020112475 doi
 
Discovery of first-in-class multi-target adenosine A2A receptor antagonists-carbonic anhydrase IX and XII inhibitors. 8-Amino-6-aryl-2-phenyl-1,2,4-triazolo [4,3-a]pyrazin-3-one derivatives as new potential antitumor agents
Ceni, Costanza; Catarzi, Daniela; Varano, Flavia; Ben, Diego Dal; Marucci, Gabriella; Buccioni, Michela; Volpini, Rosaria; Angeli, Andrea; Nocentini, Alessio; Gratteri, Paola; Supuran, Claudiu T.; Colotta, Vittoria
European Journal of Medicinal Chemistry (2020112478 doi
 
Radiomodulatory effect of a non-electrophilic NQO1 inducer identified in a screen of new 6, 8-diiodoquinolin-4(3H)-ones carrying a sulfonamide moiety
Soliman, Aiten M.; Karam, Heba M.; Mekkawy, Mai H.; Higgins, Maureen; Dinkova-Kostova, Albena T.; Ghorab, Mostafa M.
European Journal of Medicinal Chemistry (2020112467 doi
 
Iodoquinazolinones bearing benzenesulfonamide as human carbonic anhydrase I, II, IX and XII inhibitors: Synthesis, biological evaluation and radiosensitizing activity
Soliman, Aiten M.; Ghorab, Mostafa M.; Bua, Silvia; Supuran, Claudiu T.
European Journal of Medicinal Chemistry (2020112449 doi
 
Synthesis and anticancer activity of thiourea derivatives bearing a benzodioxole moiety with EGFR inhibitory activity, apoptosis assay and molecular docking study
Abbas, Samir Y.; Al-Harbi, Reem A. K.; Sh El-Sharief, Marwa A. M.
European Journal of Medicinal Chemistry (2020112363 doi
 
Antioxidant activity of novel quinazolinones bearing sulfonamide: Potential radiomodulatory effects on liver tissues via NF-κB/ PON1 pathway
Soliman, Aiten M.; Karam, Heba M.; Mekkawy, Mai H.; Ghorab, Mostafa M.
European Journal of Medicinal Chemistry (2020112333 doi
 
Ligand- and structural-based discovery of potential small molecules that target the colchicine site of tubulin for cancer treatment
Guo, Qingqing; Zhang, Huiming; Deng, Yanhong; Zhai, Shiyang; Jiang, Zhenla; Zhu, Daqian; Wang, Ling
European Journal of Medicinal Chemistry (2020112328 doi
 
Design, synthesis, and pharmacological evaluation of 4- or 6-phenyl-pyrimidine derivatives as novel and selective Janus kinase 3 inhibitors
Shu, Lei; Chen, Chengjuan; Huan, Xueting; Huang, Hao; Wang, Manman; Zhang, Jianqiu; Yan, Yile; Liu, Jianming; Zhang, Tiantai; Zhang, Dayong
European Journal of Medicinal Chemistry 191 (2020112148 doi
 
Identification of tetracyclic lactams as NMDA receptor antagonists with potential application in neurological disorders
Espadinha, Margarida; Viejo, Lucía; Lopes, Ricardo; Herrera-Arozamena, Clara; Molins, Elies; dos Santos, Daniel J. V. A.; Gonçalves, Lídia; Rodríguez-Franco, María Isabel; Ríos, Cristóbal de los; Santos, Maria M. M.
European Journal of Medicinal Chemistry (2020112242 doi
 
Negative allosteric modulators of the GluN2B NMDA receptor with phenylethylamine structure embedded in ring-expanded and ring-contracted scaffolds
Temme, Louisa; Bechthold, Elena; Schreiber, Julian A.; Gawaskar, Sandeep; Schepmann, Dirk; Robaa, Dina; Sippl, Wolfgang; Seebohm, Guiscard; Wünsch, Bernhard
European Journal of Medicinal Chemistry 190 (2020112138 doi
 
Ferrocene-containing hybrids as potential anticancer agents: Current developments, mechanisms of action and structure-activity relationships
Wang, Ruo; Chen, Huahong; Yan, Weitao; Zheng, Mingwen; Zhang, Tesen; Zhang, Yaohuan
European Journal of Medicinal Chemistry 190 (2020112109 doi
 
Comparative analysis of the dual EGFR-DNA targeting and growth inhibitory properties of 6-mono-alkylamino- and 6,6-dialkylaminoquinazoline-based type II combi-molecules
Schmitt, Julie; Goodfellow, Elliot; Huang, Shanlong; Williams, Christopher; Gomes, Izabela N. F.; Rosa, Marcela N.; Reis, Rui M.; Yang, Richard; Titi, Hatem M.; Jean-Claude, Bertrand J.
European Journal of Medicinal Chemistry (2020112185 doi
 
Discovery of pyrazole derivatives as cellular active inhibitors of histone lysine specific demethylase 5B (KDM5B/JARID1B)
Zhao, Bing; Liang, Qianqian; Ren, Hongmei; Zhang, Xinhui; Wu, Yang; Zhang, Kun; Ma, Li-Ying; Zheng, Yi-Chao; Liu, Hong-Min
European Journal of Medicinal Chemistry (2020112161
 
Pyrrolo and pyrrolopyrimidine sulfonamides act as cytotoxic agents in hypoxia via inhibition of transmembrane carbonic anhydrases
Khalil, Omneya M.; Kamal, Aliaa M.; Bua, Silvia; El Sayed Teba, Heba; Nissan, Yassin M.; Supuran, Claudiu T.
European Journal of Medicinal Chemistry 188 (2020112021 doi
 
Discovery of novel tRNA-amino acid dual-site inhibitors against threonyl-tRNA synthetase by fragment-based target hopping
Guo, Junsong; Chen, Bingyi; Yu, Ying; Cheng, Bao; Cheng, Yanfang; Ju, Yingchen; Gu, Qiong; Xu, Jun; Zhou, Huihao
European Journal of Medicinal Chemistry 187 (2020111941 doi
 
Recent advances in the development of ubiquitin-specific-processing protease 7 (USP7) inhibitors
Li, Peng; Liu, Hong-Min
European Journal of Medicinal Chemistry (2020112107 doi
 
β-Lactams with antiproliferative and antiapoptotic activity in breast and chemoresistant colon cancer cells
Malebari, Azizah M.; Fayne, Darren; Nathwani, Seema M.; O'Connell, Fiona; Noorani, Sara; Twamley, Brendan; O'Boyle, Niamh M.; O'Sullivan, Jacintha; Zisterer, Daniela M.; Meegan, Mary J.
European Journal of Medicinal Chemistry (2020112050 doi
 
Characterization of the trypsin-III from Monterey sardine (Sardinops caeruleus): Insights on the cold-adaptation from the A236N mutant
Carretas-Valdez, Manuel I.; Moreno-Cordova, Elena N.; Ibarra-Hernandez, Brisa G.; Cinco-Moroyoqui, Francisco J.; Castillo-Yañez, Francisco J.; Casas-Flores, Sergio; Osuna-Amarillas, Pablo S.; Islas-Osuna, Maria A.; Arvizu-Flores, Aldo A.
International Journal of Biological Macromolecules (2020doi
 
Role of carboxylic group pattern on protein surface in the recognition of iron oxide nanoparticles: A key for protein corona formation
Magro, Massimiliano; Cozza, Giorgio; Molinari, Simone; Venerando, Andrea; Baratella, Davide; Miotto, Giovanni; Zennaro, Lucio; Rossetto, Monica; Frömmel, Jan; Kopečná, Martina; Šebela, Marek; Salviulo, Gabriella; Vianello, Fabio
International Journal of Biological Macromolecules (2020doi
 
Predicting liver cytosol stability of small molecules
Shah, Pranav; Siramshetty, Vishal B.; Zakharov, Alexey V.; Southall, Noel T.; Xu, Xin; Nguyen, Dac-Trung
Journal of Cheminformatics 12 (1) (202021 doi
 
COVER: conformational oversampling as data augmentation for molecules
Hemmerich, Jennifer; Asilar, Ece; Ecker, Gerhard F.
Journal of Cheminformatics 12 (1) (202018 doi
 
ADMET evaluation in drug discovery. 20. Prediction of breast cancer resistance protein inhibition through machine learning
Jiang, Dejun; Lei, Tailong; Wang, Zhe; Shen, Chao; Cao, Dongsheng; Hou, Tingjun
Journal of Cheminformatics 12 (1) (202016 doi
 
Integrated structural and functional analysis of the protective effects of kinetin against oxidative stress in mammalian cellular systems
Naseem, Muhammad; Othman, Eman M.; Fathy, Moustafa; Iqbal, Jibran; Howari, Fares M.; AlRemeithi, Fatima A.; Kodandaraman, Geema; Stopper, Helga; Bencurova, Elena; Vlachakis, Dimitrios; Dandekar, Thomas
Scientific Reports 10 (1) (202013330 doi
 
Exploring the molecular determinants for subtype-selectivity of 2-amino-1,4,5,6-tetrahydropyrimidine-5-carboxylic acid analogs as betaine/GABA transporter 1 (BGT1) substrate-inhibitors
Kickinger, Stefanie; Al-Khawaja, Anas; Haugaard, Anne Stæhr; Lie, Maria E. K.; Bavo, Francesco; Löffler, Rebekka; Damgaard, Maria; Ecker, Gerhard F.; Frølund, Bente; Wellendorph, Petrine
Scientific Reports 10 (1) (202012992 doi
 
Conservation of Cdc14 phosphatase specificity in plant fungal pathogens: implications for antifungal development
DeMarco, Andrew G.; Milholland, Kedric L.; Pendleton, Amanda L.; Whitney, John J.; Zhu, Peipei; Wesenberg, Daniel T.; Nambiar, Monessha; Pepe, Antonella; Paula, Stefan; Chmielewski, Jean; Wisecaver, Jennifer H.; Tao, W. Andy; Hall, Mark C.
Scientific Reports 10 (1) (202012073 doi
 
Synthesis, in vitro urease inhibitory potential and molecular docking study of benzofuran-based-thiazoldinone analogues
Taha, Muhammad; Rahim, Fazal; Ullah, Hayat; Wadood, Abdul; Farooq, Rai Khalid; Shah, Syed Adnan Ali; Nawaz, Muhammad; Zakaria, Zainul Amiruddin
Scientific Reports 10 (1) (202010673 doi
 
Theoretical insights on helix repacking as the origin of P-glycoprotein promiscuity
Bonito, Cátia A.; Ferreira, Ricardo J.; Ferreira, Maria-José U.; Gillet, Jean-Pierre; Cordeiro, M. Natália D. S.; dos Santos, Daniel J. V. A.
Scientific Reports 10 (1) (20209823 doi
 
PKA and Ube3a regulate SK2 channel trafficking to promote synaptic plasticity in hippocampus: Implications for Angelman Syndrome
Sun, Jiandong; Liu, Yan; Zhu, Guoqi; Cato, Caleb; Hao, Xiaoning; Qian, Li; Lin, Weiju; Adhikari, Rachana; Luo, Yun; Baudry, Michel; Bi, Xiaoning
Scientific Reports 10 (1) (20209824 doi
 
Discovery of a new sialic acid binding region that regulates Siglec-7
Yamakawa, Nao; Yasuda, Yu; Yoshimura, Atsushi; Goshima, Ami; Crocker, Paul R.; Vergoten, Gérard; Nishiura, Yuji; Takahashi, Takashi; Hanashima, Shinya; Matsumoto, Kana; Yamaguchi, Yoshiki; Tanaka, Hiroshi; Kitajima, Ken; Sato, Chihiro
Scientific Reports 10 (1) (20208647 doi
 
Alteration of Protein Binding Affinities by Aqueous Two-Phase Systems Revealed by Pressure Perturbation
Oliva, Rosario; Banerjee, Sudeshna; Cinar, Hasan; Ehrt, Christiane; Winter, Roland
Scientific Reports 10 (1) (20208074 doi
 
Comparative Analyses of the Conformational Dynamics Between the Soluble and Membrane-Bound Cytokine Receptors
Yang, Chao-Yie
Scientific Reports 10 (1) (20207399 doi
 
N,N-Dimethylaminopyrene as a fluorescent affinity mass tag for ligand-binding mode analysis
Arai, Atsushi; Watanabe, Rei; Hattori, Atsunori; Iio, Keita; Hu, Yaping; Yoneda, Kozo; Kigoshi, Hideo; Kita, Masaki
Scientific Reports 10 (1) (20207311 doi
 
Nucleic acid recognition and antiviral activity of 1,4-substituted terphenyl compounds mimicking all faces of the HIV-1 Rev protein positively-charged α-helix
Medina-Trillo, Cristina; Sedgwick, Daniel M.; Herrera, Lidia; Beltrán, Manuela; Moreno, Ángela; Barrio, Pablo; Bedoya, Luis M.; Alcamí, José; Fustero, Santos; Gallego, José
Scientific Reports 10 (1) (20207190 doi
 
Effect of UVC Irradiation on the Oxidation of Histidine in Monoclonal Antibodies
Miyahara, Yuya; Shintani, Koya; Hayashihara-Kakuhou, Kayoko; Zukawa, Takehiro; Morita, Yukihiro; Nakazawa, Takashi; Yoshida, Takuya; Ohkubo, Tadayasu; Uchiyama, Susumu
Scientific Reports 10 (1) (20206333 doi
 
Synthesis, biological activity and molecular modeling study of novel 1,2,4-triazolo[4,3-b][1,2,4,5]tetrazines and 1,2,4-triazolo[4,3-b][1,2,4]triazines
El-Reedy, Ahmed A. M.; Soliman, N. K.
Scientific Reports 10 (1) (20206137 doi
 
N-Phenethyl Substitution in 14-Methoxy-N-methylmorphinan-6-ones Turns Selective µ Opioid Receptor Ligands into Dual µ/δ Opioid Receptor Agonists
Dumitrascuta, Maria; Bermudez, Marcel; Ben Haddou, Tanila; Guerrieri, Elena; Schläfer, Lea; Ritsch, Andreas; Hosztafi, Sandor; Lantero, Aquilino; Kreutz, Christoph; Massotte, Dominique; Schmidhammer, Helmut; Wolber, Gerhard; Spetea, Mariana
Scientific Reports 10 (1) (20205653 doi
 
Human PZP and common marmoset A2ML1 as pregnancy related proteins
Kashiwagi, Hirofumi; Ishimoto, Hitoshi; Izumi, Sun-ichiro; Seki, Toshiro; Kinami, Rihito; Otomo, Asako; Takahashi, Kazumi; Kametani, Fuyuki; Hirayama, Noriaki; Sasaki, Erika; Shiina, Takashi; Sakabe, Kou; Mikami, Mikio; Kametani, Yoshie
Scientific Reports 10 (1) (20205088 doi
 
T-Cell Receptor Variable β Domains Rigidify During Affinity Maturation
Fernández-Quintero, Monica L.; Seidler, Clarissa A.; Liedl, Klaus R.
Scientific Reports 10 (1) (20204472 doi
 
UHPLC-QTOF-MS/MS based phytochemical characterization and anti-hyperglycemic prospective of hydro-ethanolic leaf extract of Butea monosperma
Farooq, Muhammad Umar; Mumtaz, Muhammad Waseem; Mukhtar, Hamid; Rashid, Umer; Akhtar, Muhammad Tayyab; Raza, Syed Ali; Nadeem, Muhammad
Scientific Reports 10 (1) (20203530 doi
 
Evolved Fusarium oxysporum laccase expressed in Saccharomyces cerevisiae
Kwiatos, Natalia; Jędrzejczak-Krzepkowska, Marzena; Krzemińska, Agnieszka; Delavari, Azar; Paneth, Piotr; Bielecki, Stanisław
Scientific Reports 10 (1) (20203244 doi
 
Improvement in predicting drug sensitivity changes associated with protein mutations using a molecular dynamics based alchemical mutation method
Ono, Fumie; Chiba, Shuntaro; Isaka, Yuta; Matsumoto, Shigeyuki; Ma, Biao; Katayama, Ryohei; Araki, Mitsugu; Okuno, Yasushi
Scientific Reports 10 (1) (20202161 doi
 
Target protein-oriented isolation of Hes1 dimer inhibitors using protein based methods
Arai, Midori A.; Morita, Kaori; Kawano, Haruka; Makita, Yuna; Hashimoto, Manami; Suganami, Akiko; Tamura, Yutaka; Sadhu, Samir K.; Ahmed, Firoj; Ishibashi, Masami
Scientific Reports 10 (1) (20201381 doi
 
Sodium-induced population shift drives activation of thrombin
Kahler, Ursula; Kamenik, Anna S.; Kraml, Johannes; Liedl, Klaus R.
Scientific Reports 10 (1) (20201086 doi
 
Targeting Forward and Reverse EphB4/EFNB2 Signaling by a Peptide with Dual Functions
Xiong, Chiyi; Wen, Yunfei; Zhao, Jun; Yin, Dengke; Xu, Lingyun; Chelariu-Raicu, Anca; Yao, Cody; Leng, Xiaohong; Liu, Jinsong; Chaudhari, Rajan R.; Zhang, Shuxing; Sood, Anil K.; Li, Chun
Scientific Reports 10 (1) (2020520 doi
 
Assessment of the fragment docking program SEED
Goossens, Kenneth; Wroblowski, Berthold; Langini, Cassiano; Van Vlijmen, Herman; Caflisch, Amedeo; De Winter, Hans
Journal of Chemical Information and Modeling (2020doi
 
MovableType Software for Fast Free-Energy based Virtual Screening: Protocol Development, Deployment, Validation and Assessment
Zheng, Zheng; Borbulevych, Oleg; Liu, Hao; deng, jianpeng; Martin, Roger I.; Westerhoff, Lance
Journal of Chemical Information and Modeling (2020doi
 
The use of methods of computer-aided drug discovery in the development of topoisomerase-II inhibitors. Applications and future directions
Radaeva, Mariia; Dong, Xuesen; Cherkasov, Artem
Journal of Chemical Information and Modeling (2020doi
 
AutoPH4: An automated method for generating pharmacophore models from protein binding pockets
Jiang, Siduo; Feher, Miklos; Williams, Chris I.; Cole, Brian; Shaw, David E.
Journal of Chemical Information and Modeling (2020doi
 
Solvation Thermodynamics in Different Solvents – Water-Chloroform Partition Coefficients from Grid Inhomogeneous Solvation Theory
Kraml, Johannes; Hofer, Florian; Kamenik, Anna Sophia; Waibl, Franz; Kahler, Ursula; Schauperl, Michael; Liedl, Klaus R.
Journal of Chemical Information and Modeling (2020doi
 
How Do Small Molecule Aggregates Inhibit Enzyme Activity? A Molecular Dynamics Study
Ghattas, Mohammad A.; Al-Rawashdah, Sara; atatreh, Noor; Bryce, Richard A.
Journal of Chemical Information and Modeling (2020doi
 
Use of Extended-Hückel Descriptors for Rapid and Accurate Predictions of Conjugated Torsional Energy Barriers
Wei, Wanlei; Champion, Candide; Barigye, Stephen J.; Liu, Zhaomin; Labute, Paul; Moitessier, Nicolas
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Coarse-grained diffraction template matching model to retrieve multi-conformational models for biomolecule structures from noisy diffraction patterns
Tokuhisa, Atsushi; Kanada, Ryo; Chiba, Shuntaro; Terayama, Kei; Isaka, Yuta; Ma, Biao; Kamiya, Narutoshi; Okuno, Yasushi
Journal of Chemical Information and Modeling (2020doi
 
Quantum Mechanical Investigation of Three-Dimensional Activity Cliffs Using the Molecules-in-Molecules Fragmentation-Based Method
Thapa, Bishnu; Erickson, Jon; Raghavachari, Krishnan
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Prediction of the Favorable Hydration Sites in a Protein Binding Pocket and Its Application to Scoring Function Formulation
Li, Yan; Gao, Ying Duo; Holloway, M. Katharine; Wang, Renxiao
Journal of Chemical Information and Modeling (2020doi
 
Higher Accuracy Achieved for Protein-Ligand Binding Pose Prediction by Elastic Network Model Based Ensemble Docking
Wang, Anhui; Zhang, Yuebin; Chu, Huiying; Liao, Chenyi; Zhang, Zhichao; Li, Guohui
Journal of Chemical Information and Modeling (2020doi
 
Improving Docking-based Virtual Screening Ability by Integrating Multiple Energy Auxiliary Terms from Molecular Docking Scoring
Ye, Wenling; Shen, Chao; Xiong, Guoli; Ding, Junjie; Lu, Aiping; Hou, Tingjun; Cao, Dongsheng
Journal of Chemical Information and Modeling (2020doi
 
Catalytic Site pKa Values of Aspartic, Cysteine and Serine Proteases – Constant pH MD Simulations
Hofer, Florian; Kraml, Johannes; Kahler, Ursula; Kamenik, Anna Sophia; Liedl, Klaus R.
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TeroKit: A Database-driven Web Server for Terpenome Research
Zeng, Tao; Liu, Zhihong; Zhuang, Jingyuan; Jiang, Yitao; He, Wengan; Diao, Hongjuan; Lv, Nan; Jian, Yongxing; Liang, Danhong; Qiu, Yufan; Zhang, Rong; Zhang, Fan; Tang, Xiaowen; Wu, Ruibo
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Cov_FB3D: A de novo covalent drug design protocol integrating the BA-SAMP strategy and machine-learning-based synthetic tractability evaluation
Wei, Lin; Wen, Wuqiang; Rao, Li; Huang, Yunyuan; Lei, Mengting; Liu, Kai; Hu, Saiya; Song, Rongrong; Ren, Yanliang; Wan, Jian
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Experimental error, kurtosis, activity cliffs, and methodology: What limits the predictivity of QSAR models?
Sheridan, Robert P.; Karnachi, Prabha; Tudor, Matthew; Xu, Yuting; Liaw, Andy; Shah, Falgun; Cheng, Alan; Joshi, Elizabeth M.; Glick, Meir; Alvarez, Juan
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Flexible fitting of small-molecules into electron microscopy maps using molecular dynamics simulations with Neural Network Potentials
Vant, John; Lahey, Shae-Lynn J.; Jana, Kalyanashis; Shekhar, Mrinal; Sarkar, Daipayan; Munk, Barbara H.; Kleinekathöfer, Ulrich; Mittal, Sumit; Rowley, Christopher N.; Singharoy, Abhishek
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Structural Analysis and Identification of False Positive Hits in Luciferase-based Assays
Yang, Ziyi; Dong, Jie; Yang, Zhijiang; Lu, Aiping; Hou, Tingjun; Cao, Dongsheng
Journal of Chemical Information and Modeling (2020doi
 
STACKED – Solvation Theory of Aromatic Complexes as Key for Estimating Drug binding
Loeffler, Johannes Reinhard; Fernandez-Quintero, Monica; Schauperl, Michael; Liedl, Klaus R.
Journal of Chemical Information and Modeling (2020doi
 
Smallest Maximum Intramolecular Distance: A Novel Method to Mitigate PXR Activation
Bower, Michael; Aronov, Alex M.; Cleveland, Thomas; Hariparsad, Niresh; McGaughey, Georgia B.; McMasters, Daniel R.; Zhang, Xiaodan; Goldman, Brian
Journal of Chemical Information and Modeling (2020doi
 
Structural stability predicts the binding mode of protein-ligand complexes
Majewski, Maciej; Barril, Xavier
Journal of Chemical Information and Modeling (2020doi
 
Protein-Ligand Complex Solvation Thermodynamics: Development, Parameterization and Testing of GIST-based Solvent Functionals
Hüfner-Wulsdorf, Tobias; Klebe, Gerhard
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Identification of novel scaffold using ligand and structure based approach targeting shikimate kinase
Rahul Reddy, M. B.; Kullampalayam Krishnasamy, Sivakumar; Kathiravan, M. K.
Bioorganic Chemistry (2020104083 doi
 
Synthesis, characterization, in vitro tissue-nonspecific alkaline phosphatase (TNAP) and intestinal alkaline phosphatase (IAP) inhibition studies and computational evaluation of novel thiazole derivatives
Aziz, Hamid; Mahmood, Abid; Zaib, Sumera; Saeed, Aamer; Shafiq, Zahid; Pelletier, Julie; Sévigny, Jean; Iqbal, Jamshed
Bioorganic Chemistry (2020104088 doi
 
Novel triazolophthalazine-hydrazone hybrids as potential PCAF inhibitors: Design, synthesis, in vitro anticancer evaluation, apoptosis, and molecular docking studies
Abulkhair, Hamada S.; Turky, Abdallah; Ghiaty, Adel; Ahmed, Hany E. A.; Bayoumi, Ashraf H.
Bioorganic Chemistry 100 (2020103899 doi
 
Structural optimization of imidazothiazole derivatives affords a new promising series as B-Raf V600E inhibitors; synthesis, in vitro assay and in silico screening
Ammar, Usama M.; Abdel-Maksoud, Mohammed S.; Ali, Eslam M. H.; Mersal, Karim I.; Ho Yoo, Kyung; Oh, Chang-Hyun
Bioorganic Chemistry 100 (2020103967 doi
 
Design, Synthesis and Neuropharmacological Evaluation of New 2,4-Disbsituted-1,5-Benzodiazepines as CNS Active Agents
Verma, Ramesh; Bhatia, Rohit; Singh, Gurpreet; Kumar, Bhupinder; Mehan, Sidharth; Monga, Vikramdeep
Bioorganic Chemistry (2020104010 doi
 
2-Anilinopyrimidine derivatives: Design, synthesis, in vitro anti-proliferative activity, EGFR and ARO inhibitory activity, cell cycle analysis and molecular docking study
AboulWafa, Omaima M.; Daabees, Hoda M. G.; Badawi, Waleed A.
Bioorganic Chemistry 99 (2020103798 doi
 
Discovery of novel dual PPARα/δ agonists based on benzimidazole scaffold for the treatment of non-alcoholic fatty liver disease
Li, Zheng; Xu, Yawen; Cai, Zongyu; Wang, Xuekun; Ren, Qiang; Zhou, Zongtao; Xie, Rongrong
Bioorganic Chemistry 99 (2020103803 doi
 
Nitric oxide inhibitory iridoids as potential anti-inflammatory agents from Valeriana jatamansi
Wang, Huimei; Song, Ziteng; Xing, Honghong; Shi, Zhaoyu; Wu, Peng; Zhang, Jie; Tuerhong, Muhetaer; Xu, Jing; Guo, Yuanqiang
Bioorganic Chemistry (2020103974 doi
 
Synthesis and molecular docking study of new pyrazole derivatives as potent anti-breast cancer agents targeting VEGFR-2 kinase
Dawood, Dina H.; Nossier, Eman S.; Ali, Mamdouh M.; Mahmoud, Abeer E.
Bioorganic Chemistry (2020103916 doi
 
Discovery of novel N-substituted thiazolidinediones (TZDs) as HDAC8 inhibitors: in-silico studies, synthesis, and biological evaluation
Upadhyay, Neha; Tilekar, Kalpana; Jänsch, Niklas; Schweipert, Markus; Hess, Jessica D.; Henze Macias, Luca; Mrowka, Piotr; Aguilera, Renato J.; Choe, Jun-yong; Meyer-Almes, Franz-Josef; Rama, C. S.
Bioorganic Chemistry (2020103934 doi
 
Synthesis, in vivo anti-inflammatory, COX-1/COX-2 and 5-LOX inhibitory activities of new 2,3,4-trisubstituted thiophenes
Qandeel, Nermeen A.; El-Damasy, Ashraf K.; Sharawy, Maha H.; Bayomi, Said M.; El-Gohary, Nadia S.
Bioorganic Chemistry (2020103890 doi
 
Discovery of thiazole-based-chalcones and 4-hetarylthiazoles as potent anticancer agents: Synthesis, docking study and anticancer activity
Farghaly, Thoraya A.; Masaret, Ghada S.; Muhammad, Zeinab A.; Harras, Marwa F.
Bioorganic Chemistry 98 (2020103761 doi
 
Synthesis, Evaluation of Thymidine Phosphorylase and Angiogenic Inhibitory Potential of Ciprofloxacin Analogues: Repositioning of Ciprofloxacin from Antibiotic to Future Anticancer Drugs
Anjum Shahzad, Sohail; Sarfraz, Ayesha; Yar, Muhammad; Ali Khan, Zulfiqar; Ali Raza Naqvi, Syed; Naz, Sadia; Ahmad Khan, Nazeer; Farooq, Umar; Batool, Razia; Ali, Muhammad
Bioorganic Chemistry (2020103876 doi
 
1,4,5,6,7,8-Hexahydroquinolines and 5,6,7,8-tetrahydronaphthalenes: A new class of antitumor agents targeting the colchicine binding site of tubulin
Shaheen, Mennatallah A.; El-Emam, Ali A.; El-Gohary, Nadia S.
Bioorganic Chemistry (2020103831 doi
 
Antimicrobial evaluation of thiadiazino and thiazolo quinoxaline hybrids as potential DNA gyrase inhibitors; design, synthesis, characterization and morphological studies
Ammar, Yousry A.; Farag, Awatef A.; Ali, Abeer M.; Hessein, Sadia A.; Askar, Ahmed A.; Fayed, Eman A.; Elsisi, Doaa M.; Ragab, Ahmed
Bioorganic Chemistry (2020103841 doi
 
Uses of cyclohexane-1,3-dione for the synthesis of 1,2,4-triazine derivatives as anti-proliferative agents and tyrosine kinases inhibitors
Megally Abdo, Nadia Y.; Milad Mohareb, Rafat; Halim, Peter A.
Bioorganic Chemistry 97 (2020103667 doi
 
Further insight into the dual COX-2 and 15-LOX anti-inflammatory activity of 1,3,4-thiadiazole-thiazolidinone hybrids: The contribution of the substituents at 5th positions is size dependent
Omar, Yasser M.; Abdel-Moty, Samia G.; Abdu-Allah, Hajjaj H. M.
Bioorganic Chemistry 97 (2020103657 doi
 
Design, synthesis and biological evaluation of 2-alkoxycarbonyl-3-anilinoindoles as a new class of potent inhibitors of tubulin polymerization
Romagnoli, Romeo; Prencipe, Filippo; Oliva, Paola; Kimatrai Salvador, Maria; Brancale, Andrea; Ferla, Salvatore; Hamel, Ernest; Viola, Giampietro; Bortolozzi, Roberta; Persoons, Leentje; Balzarini, Jan; Liekens, Sandra; Schols, Dominique
Bioorganic Chemistry 97 (2020103665 doi
 
Some 1,3,5-Trisubstituted Pyrazoline Derivatives Targeting Breast Cancer: Design, Synthesis, Cytotoxic activity, EGFR inhibition and Molecular docking
George, Riham F.; Kandeel, Manal; El-Ansary, Dina Y.; ElKerdawy, Ahmed M.
Bioorganic Chemistry (2020103780 doi
 
The Rational Design, Synthesis, and Antimicrobial Investigation of 2-Amino-4-Methylthiazole Analogues Inhibitors of GlcN-6-P Synthase
Omar, Abdelsattar M.; Ihmaid, Saleh; Habib, E. L. Sayed E.; Althagfan, Sultan S.; Ahmed, Sahar; Abulkhair, Hamada S.; E. A. Ahmed, Hany
Bioorganic Chemistry (2020103781 doi
 
Synthesis, biological evaluation, and docking studies of new pyrazole-based thiourea and sulfonamide derivatives as inhibitors of nucleotide pyrophosphatase/phosphodiesterase
Ullah, Saif; El-Gamal, Mohammed I.; Zaib, Sumera; Anbar, Hanan S.; Zaraei, Seyed-Omar; Sbenati, Rawan M.; Pelletier, Julie; Sévigny, Jean; Oh, Chang-Hyun; Iqbal, Jamshed
Bioorganic Chemistry (2020103783 doi
 
Extending the use of tadalafil scaffold: development of novel selective phosphodiesterase 5 inhibitors and histone deacetylase inhibitors
ElHady, Ahmed K.; Shih, Shou-Ping; Chen, Yu-Cheng; Liu, Yi-Chang; Ahmed, Nermin S.; Keeton, Adam B.; Piazza, Gary A.; Engel, Matthias; Abadi, Ashraf H.; Abdel-Halim, Mohammad
Bioorganic Chemistry (2020103742 doi
 
Design and Synthesis of some new 2,4,6-trisubstituted quinazoline EGFR inhibitors as targeted anticancer agents
Abdelrasheed Allam, Heba; Aly, Enayat E.; Farouk, Ahmed K. B. A. W.; El Kerdawy, Ahmed M.; Rashwan, Essam; Abbass, Safinaz E. S.
Bioorganic Chemistry (2020103726 doi
 
Synthesis, Anticancer Evaluation and Molecular Docking Studies of New Heterocycles Linked to Sulfonamide Moiety as Novel Human Topoisomerase Types I and II Poisons
Halawa, Ahmed H.; Elgammal, Walid E.; Hassan, Saber M.; Hassan, Ahmed H.; Nassar, Hesham S.; Ebrahim, Hassan Y.; Mehany, Ahmed B. M.; El-Agrody, Ahmed M.
Bioorganic Chemistry (2020103725 doi
 
Tacrine-xanomeline and tacrine-iperoxo hybrid ligands: Synthesis and biological evaluation at acetylcholinesterase and M1 muscarinic acetylcholine receptors
Maspero, Marco; Volpato, Daniela; Cirillo, Davide; Yuan Chen, Natalia; Messerer, Regina; Sotriffer, Christoph; De Amici, Marco; Holzgrabe, Ulrike; Dallanoce, Clelia
Bioorganic Chemistry 96 (2020103633 doi
 
Antimicrobial screening and pharmacokinetic profiling of novel phenyl-[1,2,4]triazolo[4,3-a]quinoxaline analogues targeting DHFR and E. coli DNA gyrase B
Omar, Abdelsattar M.; Alswah, Mohamed; Ahmed, Hany E. A.; Bayoumi, Ashraf H.; El-Gamal, Kamal M.; El-Morsy, Ahmed; Ghiaty, Adel; Afifi, Tarek H.; Sherbiny, Farag F.; Mohammed, Adel Saad; Mansour, Baseem Awad
Bioorganic Chemistry 96 (2020103656 doi
 
Design, synthesis, in vitro antimicrobial evaluation and molecular docking studies of indol-2-one tagged with morpholinosulfonyl moiety as DNA gyrase inhibitors
Salem, Mohamed A.; Ragab, Ahmed; El-Khalafawy, Abeer; Makhlouf, Abeer H.; Askar, Ahmed A.; Ammar, Yousry A.
Bioorganic Chemistry 96 (2020103619 doi
 
Design, synthesis and biological evaluation of novel 5,6,7-trimethoxy-N-aryl-2-styrylquinolin-4-amines as potential anticancer agents and tubulin polymerization inhibitors
Mirzaei, Salimeh; Eisvand, Farhad; Hadizadeh, Farzin; Mosaffa, Fatemeh; Ghasemi, Ali; Ghodsi, Razieh
Bioorganic Chemistry (2020103711 doi
 
Bioactive bisbenzylisoquinoline alkaloids from the roots of Stephania tetrandra
Wang, Renzhong; Liu, Yanfei; Shi, Guoru; Zhou, Jie; Li, Jiayuan; Li, Li; Yuan, Jiqiao; Li, Xuyu; Yu, Dequan
Bioorganic Chemistry (2020103697 doi
 
Design, green one-pot synthesis and molecular docking study of novel N,N-bis(cyanoacetyl)hydrazines and bis-coumarins as effective inhibitors of DNA gyrase and topoisomerase IV
Hanafy Metwally, Nadia; Osman Abdallah, Sanaa; Maher Abdel Mohsen, Marwa
Bioorganic Chemistry (2020103672 doi
 
Synthesis of sulpha drug based hydroxytriazene derivatives: anti-diabetic, antioxidant, anti-inflammatory activity and their molecular docking studies
Sharma, Poonam; Dayma, Varsha; Dwivedi, Aparna; Baroliya, P. K.; Tripathi, I. P.; Vanangamudi, Murugesan; Chauhan, R. S.; Goswami, A. K.
Bioorganic Chemistry (2020103642 doi
 
Tsaokopyranols A–M, 2,6-epoxydiarylheptanoids from Amomum tsao-ko and their α-glucosidase inhibitory activity
He, Xiao-Feng; Zhang, Xu-Ke; Geng, Chang-An; Hu, Jing; Zhang, Xue-Mei; Guo, Yuan-Qiang; Chen, Ji-Jun
Bioorganic Chemistry (2020103638 doi
 
Synthesis of some N-aroyl-2-oxindole benzenesulfonamide conjugates with carbonic anhydrase inhibitory activity
George, Riham F.; Bua, Silvia; Supuran, Claudiu T.; Awadallah, Fadi M.
Bioorganic Chemistry (2020103635 doi
 
Novel Pyrazine Based Anti-tubercular Agents: Design, Synthesis, Biological Evaluation and In Silico Studies
Hassan, Nayera W.; Saudi, Manal N.; Abdel-Ghany, Yasser S.; Ismail, Azza; Elzahhar, Perihan A.; Sriram, Dharmarajan; Nassra, Rasha; Abdel-Aziz, Marwa M.; El-Hawash, Soad A.
Bioorganic Chemistry (2020103610 doi
 
Structure-based design and optimization of pyrimidine- and 1,2,4-triazolo[4,3-a]pyrimidine-based matrix metalloproteinase-10/13 inhibitors via Dimroth rearrangement towards targeted polypharmacology
Sayed Helmy El Ashry, El; Fathy Awad, Laila; Teleb, Mohamed; Ahmed Ibrahim, Nihal; Abu-Serie, Marwa M.; Nabil Abd Al Moaty, Mohamed
Bioorganic Chemistry (2020103616 doi
 
Benzoxazole Derivatives as New Generation of Anti-breast Cancer Agents
Omar, A. Mohsen M. E.; AboulWafa, Omaima M.; El-Shoukrofy, Mai S.; Amr, Mai E.
Bioorganic Chemistry (2020103593 doi
 
Design, synthesis and biological evaluation of erythrina derivatives bearing a 1,2,3-triazole moiety as PARP-1 inhibitors
Li, Shuai; Li, Xin-yang; Zhang, Ting-jian; Zhu, Ju; Xue, Wen-han; Qian, Xin-hua; Meng, Fan-hao
Bioorganic Chemistry (2020103575 doi
 
Synthesis, molecular docking and biological evaluation of 2-(thiophen-2-yl)-1H-indoles as potent HIV-1 non-nucleoside reverse transcriptase inhibitors
El-Hussieny, Marwa; El-Sayed, Naglaa F.; Ewies, Ewies F.; Ibrahim, Nabila M.; Mahran, Mohamed R. H.; Fouad, Marwa A.
Bioorganic Chemistry 95 (2020103521 doi
 
Synthesis and selective inhibitory effects of some 2-oxindole benzenesulfonamide conjugates on human carbonic anhydrase isoforms CA I, CA II, CA IX and CAXII
George, Riham F.; Said, Mona F.; Bua, Silvia; Supuran, Claudiu T.
Bioorganic Chemistry 95 (2020103514 doi
 
Prediction of ligand binding mode among multiple cross-docking poses by molecular dynamics simulations
Liu, Kai; Kokubo, Hironori
Journal of Computer-Aided Molecular Design (2020doi
 
ReSCoSS: a flexible quantum chemistry workflow identifying relevant solution conformers of drug-like molecules
Udvarhelyi, Anikó; Rodde, Stephane; Wilcken, Rainer
Journal of Computer-Aided Molecular Design (2020doi
 
Benchmarking GPCR homology model template selection in combination with de novo loop generation
Szwabowski, Gregory L.; Castleman, Paige N.; Sears, Chandler K.; Wink, Lee H.; Cole, Judith A.; Baker, Daniel L.; Parrill, Abby L.
Journal of Computer-Aided Molecular Design (2020doi
 
Improving the binding affinity estimations of protein–ligand complexes using machine-learning facilitated force field method
Soni, Anjali; Bhat, Ruchika; Jayaram, B.
Journal of Computer-Aided Molecular Design (2020doi
 
Towards the understanding of the activity of G9a inhibitors: an activity landscape and molecular modeling approach
López-López, Edgar; Rabal, Obdulia; Oyarzabal, Julen; Medina-Franco, José L.
Journal of Computer-Aided Molecular Design (2020doi
 
SAMPL6 logP challenge: machine learning and quantum mechanical approaches
Patel, Prajay; Kuntz, David M.; Jones, Michael R.; Brooks, Bernard R.; Wilson, Angela K.
Journal of Computer-Aided Molecular Design (2020doi
 
Conformational analysis of macrocycles: comparing general and specialized methods
Olanders, Gustav; Alogheli, Hiba; Brandt, Peter; Karlén, Anders
Journal of Computer-Aided Molecular Design (2020doi
 
Identifying Ortholog Selective Fragment Molecules for Bacterial Glutaredoxins by NMR and Affinity Enhancement by Modification with an Acrylamide Warhead
Khattri, B. Ram; Morris, L. Daniel; Bilinovich, M. Stephanie; Manandhar, Erendra; Napper, R. Kahlilah; Sweet, W. Jacob; Modarelli, A. David; Leeper, C. Thomas
Molecules 25 (1) (2020doi
 
N-Pyrazinoyl Substituted Amino Acids as Potential Antimycobacterial Agents—The Synthesis and Biological Evaluation of Enantiomers
Juhás, Martin; Kučerová, Lucie; Horáček, Ondřej; Janďourek, Ondřej; Kubíček, Vladimír; Konečná, Klára; Kučera, Radim; Bárta, Pavel; Janoušek, Jiří; Paterová, Pavla; Kuneš, Jiří; Doležal, Martin; Zitko, Jan
Molecules 25 (7) (2020doi
 
Novel Peptide CM 7 Targeted c-Met with Antitumor Activity
Xia, Chunlei; Wang, Ying; Liu, Chen; Wang, Liwen; Gao, Xinmei; Li, Dongping; Qi, Weiyan; An, Roujin; Xu, Hanmei
Molecules 25 (3) (2020doi
 
Oligomeric Procyanidin Nanoliposomes Prevent Melanogenesis and UV Radiation-Induced Skin Epithelial Cell (HFF-1) Damage
Chen, Yashu; Huang, Fenghong; McClements, J. David; Xie, Bijun; Sun, Zhida; Deng, Qianchun
Molecules 25 (6) (2020doi
 
Substituted N-(Pyrazin-2-yl)benzenesulfonamides; Synthesis, Anti-Infective Evaluation, Cytotoxicity, and In Silico Studies
Bouz, Ghada; Juhás, Martin; Pausas Otero, Lluis; Paredes de la Red, Cristina; Janďourek, Ondřej; Konečná, Klára; Paterová, Pavla; Kubíček, Vladimír; Janoušek, Jiří; Doležal, Martin; Zitko, Jan
Molecules 25 (1) (2020doi
 
Metronidazole and Secnidazole Carbamates: Synthesis, Antiprotozoal Activity, and Molecular Dynamics Studies
Rocha-Garduño, Genaro; Hernández-Martínez, Norma Angélica; Colín-Lozano, Blanca; Estrada-Soto, Samuel; Hernández-Núñez, Emanuel; Prieto-Martínez, Fernando Daniel; Medina-Franco, José L.; Chale-Dzul, Juan Bautista; Moo-Puc, Rosa; Navarrete-Vázquez, Gabriel
Molecules 25 (4) (2020doi
 
QSAR Model of Indeno[1,2-b]indole Derivatives and Identification of N-isopentyl-2-methyl-4,9-dioxo-4,9-Dihydronaphtho[2,3-b]furan-3-carboxamide as a Potent CK2 Inhibitor
Haidar, Samer; Marminon, Christelle; Aichele, Dagmar; Nacereddine, Abdelhamid; Zeinyeh, Wael; Bouzina, Abdeslem; Berredjem, Malika; Ettouati, Laurent; Bouaziz, Zouhair; Le Borgne, Marc; Jose, Joachim
Molecules 25 (1) (2020doi
 
Bioassay-Guided Isolation, Metabolic Profiling, and Docking Studies of Hyaluronidase Inhibitors from Ravenala madagascariensis
M. Mohamed, Esraa; H. Hetta, Mona; Rateb, E. Mostafa; A. Selim, Mohamed; M. AboulMagd, Asmaa; A. Badria, Farid; Abdelmohsen, R. Usama; Alhadrami, A. Hani; M. Hassan, Hossam
Molecules 25 (7) (2020doi
 
Towards an Understanding of the Mode of Action of Human Aromatase Activity for Azoles through Quantum Chemical Descriptors-Based Regression and Structure Activity Relationship Modeling Analysis
Chayawan, Chayawan; Toma, Cosimo; Benfenati, Emilio; Caballero Alfonso, Y. Ana
Molecules 25 (3) (2020doi
 
Synthesis and Biological Evaluation of New Antitubulin Agents Containing 2-(3′,4′,5′-trimethoxyanilino)-3,6-disubstituted-4,5,6,7-tetrahydrothieno[2,3-c]pyridine Scaffold
Romagnoli, Romeo; Prencipe, Filippo; Oliva, Paola; Cacciari, Barbara; Balzarini, Jan; Liekens, Sandra; Hamel, Ernest; Brancale, Andrea; Ferla, Salvatore; Manfredini, Stefano; Zurlo, Matteo; Finotti, Alessia; Gambari, Roberto
Molecules 25 (7) (2020doi
 
How Computational Chemistry and Drug Delivery Techniques Can Support the Development of New Anticancer Drugs
Garofalo, Mariangela; Grazioso, Giovanni; Cavalli, Andrea; Sgrignani, Jacopo
Molecules 25 (7) (2020doi
 
Prediction Model of Aryl Hydrocarbon Receptor  Activation by a Novel QSAR Approach, DeepSnap–Deep Learning
Matsuzaka, Yasunari; Hosaka, Takuomi; Ogaito, Anna; Yoshinari, Kouichi; Uesawa, Yoshihiro
Molecules 25 (20201317 doi
 
DNA-Binding and Anticancer Activity of Binuclear Gold(I) Alkynyl Complexes with a Phenanthrenyl Bridging Ligand
Alsaeedi, S. Mona; Babgi, A. Bandar; Hussien, A. Mostafa; Abdellattif, H. Magda; Humphrey, G. Mark
Molecules 25 (5) (2020doi
 
Synthesis, Biological Assessment, and Structure Activity Relationship Studies of New Flavanones Embodying Chromene Moieties
Assirey, Eman; Alsaggaf, Azhaar; Naqvi, Arshi; Moussa, Ziad; Okasha, Rawda M.; Afifi, Tarek H.; Abd-El-Aziz, Alaa S.
Molecules 25 (3) (2020doi
 
Virtual Screening Identifies Chebulagic Acid as an Inhibitor of the M2(S31N) Viral Ion Channel and Influenza A Virus
Duncan, Maggie C.; Onguéné, Pascal A.; Kihara, Ibuki; Nebangwa, Derrick N.; Naidu, Maya E.; Williams, David E.; Balgi, Aruna D.; Andrae-Marobela, Kerstin; Roberge, Michel; Andersen, Raymond J.; Niikura, Masahiro; Ntie-Kang, Fidele; Tietjen, Ian
Molecules 25 (12) (2020doi
 
Structure-Based Virtual Screening and Biological Evaluation of Peptide Inhibitors for Polo-Box Domain
Yan, Fang; Liu, Guangmei; Chen, Tingting; Fu, Xiaochen; Niu, Miao-Miao
Molecules 25 (1) (2020doi
 
Synthesis and Biological Evaluation of Novel (thio)semicarbazone-Based Benzimidazoles as Antiviral Agents against Human Respiratory Viruses
Francesconi, Valeria; Cichero, Elena; Schenone, Silvia; Naesens, Lieve; Tonelli, Michele
Molecules 25 (7) (2020doi
 
Targeting Receptor Tyrosine Kinase VEGFR-2 in Hepatocellular Cancer: Rational Design, Synthesis and Biological Evaluation of 1,2-Disubstituted Benzimidazoles
Abdel-Mohsen, Heba T.; Abdullaziz, Mona A.; Kerdawy, Ahmed M. El; Ragab, Fatma A. F.; Flanagan, Keith J.; Mahmoud, Abeer E. E.; Ali, Mamdouh M.; Diwani, Hoda I. El; Senge, Mathias O.
Molecules 25 (4) (2020doi
 
Promising Terpenes as Natural Antagonists of Cancer: An In-Silico Approach
Muhseen, T. Ziyad; Li, Guanglin
Molecules 25 (1) (2020doi
 
AEDG Peptide (Epitalon) Stimulates Gene Expression and Protein Synthesis during Neurogenesis: Possible Epigenetic Mechanism
Khavinson, Vladimir; Diomede, Francesca; Mironova, Ekaterina; Linkova, Natalia; Trofimova, Svetlana; Trubiani, Oriana; Caputi, Sergio; Sinjari, Bruna
Molecules 25 (3) (2020doi
 
Potential Dental Biofilm Inhibitors: Dynamic Combinatorial Chemistry Affords Sugar-Based Molecules that Target Bacterial Glucosyltransferase
Hartman, Alwin M.; Jumde, Varsha R.; Elgaher, Walid A. M.; te Poele, Evelien M.; Dijkhuizen, Lubbert; Hirsch, Anna K. H.
ChemMedChem n/a (n/a) (2020doi
 
Enantiomerically Pure Quinoline-Based κ-Opioid Receptor Agonists: Chemoenzymatic Synthesis and Pharmacological Evaluation
Martin, Benedikt; Schepmann, Dirk; Bernal, Freddy A.; Schmidt, Thomas J.; Che, Tao; Loser, Karin; Wünsch, Bernhard
ChemMedChem n/a (n/a) (2020doi
 
Novel, dual target-directed annelated xanthine derivatives acting on adenosine receptors and monoamine oxidase B
Kuder, Kamil J.; Załuski, Michał; Schabikowski, Jakub; Latacz, Gniewomir; Olejarz-Maciej, Agnieszka; Jaśko, Piotr; Brockmann, Andreas; Müller, Christa E.; Kieć-Kononowicz, Katarzyna
ChemMedChem n/a (n/a) (2020doi
 
Evaluating kratom alkaloids using PHASE
Ellis, Christopher R.; Racz, Rebecca; Kruhlak, Naomi L.; Kim, Marlene T.; Zakharov, Alexey V.; Southall, Noel; Hawkins, Edward G.; Burkhart, Keith; Strauss, David G.; Stavitskaya, Lidiya
PLOS ONE 15 (3) (2020e0229646 doi
 
Modeling and mitigation of high-concentration antibody viscosity through structure-based computer-aided protein design
Apgar, James R.; Tam, Amy S. P.; Sorm, Rhady; Moesta, Sybille; King, Amy C.; Yang, Han; Kelleher, Kerry; Murphy, Denise; D’Antona, Aaron M.; Yan, Guoying; Zhong, Xiaotian; Rodriguez, Linette; Ma, Weijun; Ferguson, Darren E.; Carven, Gregory J.; Bennett, Eric M.; Lin, Laura
PLOS ONE 15 (5) (2020e0232713 doi
 
Piperidine scaffold as the novel P2-ligands in cyclopropyl-containing HIV-1 protease inhibitors: Structure-based design, synthesis, biological evaluation and docking study
Zhou, Huiyu; Zhu, Mei; Ma, Ling; Zhou, Jinming; Dong, Biao; Zhang, Guoning; Cen, Shan; Wang, Yucheng; Wang, Juxian
PLOS ONE 15 (7) (2020e0235483 doi
 
Development of the first in vivo GPR17 ligand through an iterative drug discovery pipeline: A novel disease-modifying strategy for multiple sclerosis
Parravicini, Chiara; Lecca, Davide; Marangon, Davide; Coppolino, Giusy Tindara; Daniele, Simona; Bonfanti, Elisabetta; Fumagalli, Marta; Raveglia, Luca; Martini, Claudia; Gianazza, Elisabetta; Trincavelli, Maria Letizia; Abbracchio, Maria P.; Eberini, Ivano
PLOS ONE 15 (4) (2020e0231483 doi
 
Side chain flexibility and the symmetry of protein homodimers
Shalit, Yaffa; Tuvi-Arad, Inbal
PLOS ONE 15 (7) (2020e0235863 doi
 
Physicochemical Characterization, Molecular Docking, and In Vitro Dissolution of Glimepiride–Captisol Inclusion Complexes
Pal, Arpita; Roy, Sudeep; Kumar, Akhil; Mahmood, Syed; Khodapanah, Nasrin; Thomas, Sabu; Agatemor, Christian; Ghosal, Kajal
ACS Omega (2020doi
 
Antiarthritic Potential of Comprehensively Standardized Extract of Alternanthera bettzickiana: In Vitro and In Vivo Studies
Manan, Maria; Saleem, Uzma; Akash, Muhammad Sajid Hamid; Qasim, Muhammad; Hayat, Muhammad; Raza, Zohaib; Ahmad, Bashir
ACS Omega (2020doi
 
2D-QSAR Modeling and Molecular Docking Studies on 1H-Pyrazole-1-carbothioamide Derivatives as EGFR Kinase Inhibitors
Hajalsiddig, Tawassl T. H.; Osman, Abu Baker M.; Saeed, Ahmed E. M.
ACS Omega (2020doi
 
Understanding the Contribution of Individual Amino Acid Residues in the Binding of Psychoactive Substances to Monoamine Transporters
Senior, Tamara; Botha, Michelle J.; Kennedy, Alan R.; Calvo-Castro, Jesus
ACS Omega (2020doi
 
In Silico Study and Pharmacological Evaluation of Eplerinone as an Anti-Alzheimer’s Drug in STZ-Induced Alzheimer’s Disease Model
Hira, Sundas; Saleem, Uzma; Anwar, Fareeha; Raza, Zohaib; Rehman, Atta Ur; Ahmad, Bashir
ACS Omega (2020doi
 
Structural Basis of Activin Receptor-Like Kinase 2 (R206H) Inhibition by Bis-heteroaryl Pyrazole-Based Inhibitors for the Treatment of Fibrodysplasia Ossificans Progressiva Identified by the Integration of Ligand-Based and Structure-Based Drug Design Approaches
Sato, Tomohiro; Sekimata, Katsuhiko; Sakai, Naoki; Watanabe, Hisami; Mishima-Tsumagari, Chiemi; Taguri, Tomonori; Matsumoto, Takehisa; Fujii, Yoshifumi; Handa, Noriko; Tanaka, Akiko; Shirouzu, Mikako; Yokoyama, Shigeyuki; Hashizume, Yoshinobu; Miyazono, Kohei; Koyama, Hiroo; Honma, Teruki
ACS Omega (2020doi
 
Design, Synthesis, and Antimicrobial Evaluation of a New Series of N-Sulfonamide 2-Pyridones as Dual Inhibitors of DHPS and DHFR Enzymes
Azzam, Rasha A.; Elsayed, Rasha E.; Elgemeie, Galal H.
ACS Omega (2020doi
 
Synthesis and Biological Activities of Some New Benzotriazinone Derivatives Based on Molecular Docking; Promising HepG2 Liver Carcinoma Inhibitors
El Rayes, Samir M.; Ali, Ibrahim A. I.; Fathalla, Walid; Mahmoud, Mostafa A. A.
ACS Omega (2020doi
 
Macrocyclic Peptides Uncover a Novel Binding Mode for Reversible Inhibitors of LSD1
Yang, Jie; Talibov, Vladimir O.; Peintner, Stefan; Rhee, Claire; Poongavanam, Vasanthanathan; Geitmann, Matthis; Sebastiano, Matteo Rossi; Simon, Bernd; Hennig, Janosch; Dobritzsch, Doreen; Danielson, U. Helena; Kihlberg, Jan
ACS Omega (2020doi
 
Computational Analysis of Crystallization Additives for the Identification of New Allosteric Sites
Fogha, Jade; Diharce, Julien; Obled, Alan; Aci-Sèche, Samia; Bonnet, Pascal
ACS Omega (2020doi
 
Efficient Synthesis and Docking Studies of Novel Benzothiazole-Based Pyrimidinesulfonamide Scaffolds as New Antiviral Agents and Hsp90α Inhibitors
Azzam, Rasha A.; Osman, Rokia R.; Elgemeie, Galal H.
ACS Omega (2020doi
 
Design, synthesis, and cytotoxicity screening of new synthesized imidazolidine-2-thiones as VEGFR-2 enzyme inhibitors
Zaki, Islam; Ramadan, Heba M. M.; El-Sayed, El-Sherbiny H.; Abd El-Moneim, Mohamed
Archiv der Pharmazie n/a (n/a) (2020e2000121 doi
 
Probing simple structural modification of α-mangostin on its cholinesterase inhibition and cytotoxicity
Khaw, Kooi-Yeong; Kumar, Pravin; Yusof, Siti Rafidah; Ramanathan, Surash; Murugaiyah, Vikneswaran
Archiv der Pharmazie n/a (n/a) (2020e2000156 doi
 
Anti-inflammatory and analgesic effect of LD-RT and some novel thiadiazole derivatives through COX-2 inhibition
El-Hazek, Reham M. M.; El-Sabbagh, Walaa A.; El-Hazek, Rania M.; El-Gazzar, Marwa G.
Archiv der Pharmazie n/a (n/a) (2020e2000094 doi
 
Design, synthesis, and in vitro biological evaluation of novel thiazolopyrimidine derivatives as antileishmanial compounds
Istanbullu, Huseyin; Bayraktar, Gulsah; Akbaba, Hasan; Cavus, Ibrahim; Coban, Gunes; Debelec Butuner, Bilge; Kilimcioglu, Ali Ahmet; Ozbilgin, Ahmet; Alptuzun, Vildan; Erciyas, Ercin
Archiv der Pharmazie n/a (n/a) (2020e1900325 doi
 
Novel pyrazolopyrimidine urea derivatives: Synthesis, antiproliferative activity, VEGFR-2 inhibition, and effects on the cell cycle profile
Kassab, Asmaa E.; El-Dash, Yara; Gedawy, Ehab M.
Archiv der Pharmazie n/a (n/a) (2020e1900319 doi
 
Design, synthesis, and molecular docking of novel 2-arylbenzothiazole multiangiokinase inhibitors targeting breast cancer
Abdel-Mohsen, Heba T.; Abd El-Meguid, Eman A.; El Kerdawy, Ahmed M.; Mahmoud, Abeer E. E.; Ali, Mamdouh M.
Archiv der Pharmazie n/a (n/a) (2020e1900340 doi
 
Synthesis and biological evaluation of pyrazolone analogues as potential anti-inflammatory agents targeting cyclooxygenases and 5-lipoxygenase
Shabaan, Mohamed A.; Kamal, Aliaa M.; Faggal, Samar I.; Elsahar, Ayman E.; Mohamed, Khaled O.
Archiv der Pharmazie n/a (n/a) (2020e1900308 doi
 
Synthesis, in-vitro and in-silico study of novel thiazoles as potent antibacterial agents and MurB inhibitors
Sanad, Sherif M. H.; Ahmed, Ahmed A. M.; Mekky, Ahmed E. M.
Archiv der Pharmazie n/a (n/a) (2020e1900309 doi
 
rac- and meso-Cyclohexanoids: Their α-, β-glycosidases, antibacterial, antifungal activities, and molecular docking studies
Karakılıç, Emel; Baran, Şule; Öğütçü, Hatice; Akdemir, Atilla; Baran, Arif
Archiv der Pharmazie n/a (n/a) (2020e1900267 doi
 
Ball milling approach to prepare new Cd(II) and Zn(II) complexes; characterization, crystal packing, cyclic voltammetry and MOE-docking agrees with biological assay
Alzahrani, Seraj; Morad, Moataz; Bayazeed, Abrar; Aljohani, Meshari M.; Alkhatib, Fatmah; Shah, Reem; Katouah, Hanadi; Abumelha, Hana M.; Althagafi, Isamil; Zaky, Rania; El-Metwaly, Nashwa M.
Journal of Molecular Structure 1218 (2020128473 doi
 
Structural basis of binding and justification for the urease inhibitory activity of acetamide hybrids of N-substituted 1,3,4-oxadiazoles and piperidines
Khan, Farman Ali; Rehman, Aziz Ur; Abbasi, Muhammad Athar; Afridi, Sahib Gul; Khan, Asifullah; Lodhi, Muhammad Arif; Khan, Ajmal
Journal of Molecular Structure (2020129141 doi
 
Novel Cu(II) and Zn(II) Nanocomplexes Drug Based on Hydrazone Ligand Bearings Chromone and Triazine moieties: Structural, Spectral, DFT, Molecular Docking and Cytotoxic Studies
Fouad, R.; Adly, Omima M. I.
Journal of Molecular Structure (2020129158 doi
 
Molecular Encapsulation Study of Indole-3-methanol in Cyclodextrins: Effect on Antimicrobial Activity and Cytotoxicity
Bomzan, Pranish; Roy, Niloy; Sharma, Antara; Rai, Vijeta; Ghosh, Shilpi; Kumar, Anoop; Roy, Mahendra Nath
Journal of Molecular Structure (2020129093 doi
 
Crystal structure, DFT, antimicrobial, anticancer and molecular docking of (4E)-4-((aryl)methyleneamino)-1,2-dihydro-2,3-dimethyl-1-phenylpyrazol-5-one
Eltayeb, Naser E.; Lasri, Jamal; Soliman, Saied M.; Mavromatis, Charalampos; Hajjar, Dina; Elsilk, Sobhy E.; Babgi, Bandar A.; Hussien, Mostafa A.
Journal of Molecular Structure 1213 (2020128185 doi
 
Novel adamantane-pyrazole and hydrazone hybridized: design, synthesis, cytotoxic evaluation, SAR study and molecular docking simulation as carbonic anhydrase inhibitors
Wassel, Mohammed M. S.; Ragab, Ahmed; Elhag Ali, Gameel A. M.; Mehany, Ahmed B. M.; Ammar, Yousry A.
Journal of Molecular Structure (2020128966 doi
 
Isatin Containing Heterocycles for different biological activities: Analysis of Structure activity relationship
Nath, Rajarshi; Pathania, Shelly; Grover, Gourav; Akhtar, Md Jawaid
Journal of Molecular Structure (2020128900 doi
 
Isatin based thiosemicarbazide derivatives as potential inhibitor of α-glucosidase, synthesis and their molecular docking study
Rahim, Fazal; Taha, Muhammad; Iqbal, Naveed; Hayat, Shawkat; Qureshi, Faiza; Uddin, Imad; Zaman, Khalid; Rab, Abdur; Wadood, Abdul; Uddin, Nizam; Nawaz, Muhammad; Shah, Syed Adnan Ali; Khan, Khalid Mohammed
Journal of Molecular Structure (2020128922 doi
 
Synthesis, structural properties, enzyme inhibition and molecular docking studies of (Z)-N'-(1-allyl-2-oxoindolin-3-ylidene) methanesulfono-hydrazide and (Z)-N'-(1-allyl-2-oxoindolin-3-ylidene)-3-nitrobenzenesulfono-hydrazide
Arshad, Muhammad; Ahmed, Kainat; Iqbal, Zafar; Rashid, Umer; Arshad, Muhammad Nadeem; Asiri, Abdullah M.; Mahmood, Tariq
Journal of Molecular Structure (2020128880 doi
 
Synthesis, characterization and molecular modeling of amino derived thiazolidinones as esterase and glucosidase inhibitors
Azam, Aisha; Raza, Muhammad Asam; Sumrra, Sajjad Hussain; Javed, Khadija; Saqib, Zenab; Maurin, Jan K.; Budzianowski, Armand
Journal of Molecular Structure (2020128609 doi
 
Novel β-lactam antibiotic derivative and its complexes: DFT, frontier energy levels, DNA interaction, docking, physicochemical and antimicrobial properties
Abbas, Abbas M.; Fisal, Sara R.; Orabi, Adel S.
Journal of Molecular Structure (2020128487 doi
 
Design and synthesis of new flavonols as dual ɑ-amylase and ɑ-glucosidase inhibitors: Structure-activity relationship, drug-likeness, in vitro and in silico studies
Ashraf, Jamshaid; Mughal, Ehsan Ullah; Sadiq, Amina; Naeem, Nafeesa; Muhammad, Syed Aun; Qousain, Tahira; Zafar, Muhammad Naveed; Khan, Bilal Ahmad; Anees, Muhammad
Journal of Molecular Structure (2020128458 doi
 
Insights from multispectral and molecular docking investigation on the xanthine oxidase inhibition by 1,4-dicaffeoylquinic acid
Cao, Weiwei; Fang, Yajing; Wu, Ting; Liang, Fuqiang; Cheng, Yuxin; Salah, Mahmoud; Pan, Siyi; Xu, Xiaoyun
Journal of Molecular Structure (2020128475 doi
 
QSAR modeling, docking, ADME and reactivity of indazole derivatives as antagonizes of estrogen receptor alpha (ER-α) positive in breast cancer
Zekri, Afaf; Harkati, Dalal; Kenouche, Samir; Saleh, Basil A.
Journal of Molecular Structure (2020128442 doi
 
Synthesis, characterization, computational study, DNA binding and molecular docking studies of chromium (III) drug-based complexes
Aziz, Saadullah G.; Elroby, Shaaban A.; Jedidi, Abdesslem; Babgi, Bandar A.; Alshehri, Nujud S.; Hussien, Mostafa A.
Journal of Molecular Structure (2020128283 doi
 
Synthesis, crystal structure, DFT studies and biological evaluation of N-benzamido derivatives of oxahexacycloundecyl amines: A case of enantiomerism leading to molecular disorder
Sharma, Rajan; Joubert, Jacques; Su, Hong; Caira, Mino R.; Malan, Sarel F.
Journal of Molecular Structure (2020128248 doi
 
Synthesis, characterization of some pyrazine derivatives as anti-cancer agents: In vitro and in Silico approaches
Tantawy, Eman S.; Amer, Atef M.; Mohamed, Enaiat K.; Abd Alla, Mohamed M.; Nafie, Mohamed S.
Journal of Molecular Structure (2020128013 doi
 
Synthesis, characterization, crystal structure and evaluation of four carbazole-coumarin hybrids as multifunctional agents for the treatment of Alzheimer's disease
Shi, Da-Hua; Min, Wei; Song, Meng-qiu; Si, Xin-Xin; Li, Ming-Cheng; Zhang, Zhao-yuan; Liu, Yu-Wei; Liu, Wei-Wei
Journal of Molecular Structure (2020127897 doi
 
Computational evaluation on the molecular conformation, vibrational spectroscopy, NBO analysis and molecular docking of betaxolol and betaxolol-chlorthalidone cocrystals
Mohammed, Khloud; Mohammed, Ahmed A. K.; Abdel Hakiem, Ahmed F.; Mahfouz, Refaat M.
Journal of Molecular Structure (2020127744 doi
 
Spectroscopic, crystal structural, theoretical and biological studies of phenylacetohydrazide Schiff base derivatives and their copper complexes
El-Medani, Samir M.; Makhlouf, Abdelmoneim A.; Moustafa, Hussein; Afifi, Manal A.; Haukka, Matti; Ramadan, Ramadan M.
Journal of Molecular Structure (2020127860 doi
 
Antitumor Effects and Tumor-specificity of Guaiazulene-3-Carboxylate Derivatives Against Oral Squamous Cell Carcinoma In Vitro
Teratani, Michito; Nakamura, Shouta; Sakagami, Hiroshi; Fujise, Masakazu; Hashimoto, Masashi; Okudaira, Noriyuki; Bandow, Kenjiro; Iijima, Yosuke; Nagai, Junko; Uesawa, Yoshihiro; Wakabayashi, Hidetsugu
Anticancer Research 40 (9) (20204885-4894 doi
 
Further Quantitative Structure–Cytotoxicity Relationship Analysis of 3-Styrylchromones
Takao, Koichi; Hoshi, Kaori; Sakagami, Hiroshi; Shi, Haixia; Bandow, Kenjiro; Nagai, Junko; Uesawa, Yoshihiro; Tomomura, Akito; Tomomura, Mineko; Sugita, Yoshiaki
Anticancer Research 40 (1) (202087-95 doi
 
Discovery of a New Non-Substrate Inhibitor of the 26.5 kDa Glutathione Transferase from Taenia solium by Virtual Screening
García-Gutiérrez, Ponciano; Zubillaga, Rafael A.; Téllez-Plancarte, Alexandro; Flores-López, Roberto; Camarillo-Cadena, Menandro; Landa, Abraham
Journal of Molecular Graphics and Modelling (2020107707 doi
 
Polyacylated anthocyanins constructively network with catalytic dyad residues of 3CLpro of 2019-nCoV than monomeric anthocyanins: A structural-relationship activity study with 10 anthocyanins using in-silico approaches
Khalifa, Ibrahim; Nawaz, Asad; Sobhy, Remah; Althawb, Sami A.; Barakat, Hassan
Journal of Molecular Graphics and Modelling (2020107690 doi
 
Identification of correlated inter-residue interactions in protein complex based on the fragment molecular orbital method
Tanaka, Shigenori; Watanabe, Chiduru; Honma, Teruki; Fukuzawa, Kaori; Ohishi, Kazue; Maruyama, Tadashi
Journal of Molecular Graphics and Modelling (2020107650 doi
 
Construction of atomic models of full hepatitis B vaccine particles at different stages of maturation
Berthier, Laurent; Brass, Olivier; Deleage, Gilbert; Terreux, Raphaël
Journal of Molecular Graphics and Modelling 98 (2020107610 doi
 
Identification of potential indoleamine 2, 3-dioxygenase 1 (IDO1) inhibitors by an FBG-based 3D QSAR pharmacophore model
Zhang, Lu; Lai, Fangfang; Chen, Xiaoguang; Xiao, Zhiyan
Journal of Molecular Graphics and Modelling (2020107628 doi
 
Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method
Takaya, Daisuke; Niwa, Hideaki; Mikuni, Junko; Nakamura, Kana; Handa, Noriko; Tanaka, Akiko; Yokoyama, Shigeyuki; Honma, Teruki
Journal of Molecular Graphics and Modelling (2020107599 doi
 
Fr-PPIChem: An academic compound library dedicated to protein-protein interactions
Bosc, Nicolas; Muller, Christophe; Hoffer, Laurent; Lagorce, David; Bourg, Stephane; Derviaux, Carine; Gourdel, Marie-Edith; Rain, Jean-Christophe; Miller, Thomas W.; Villoutreix, Bruno O.; Miteva, Maria A.; Bonnet, Pascal; Morelli, Xavier; Sperandio, Olivier; Roche, Philippe
ACS Chemical Biology (2020doi
 
Design, Synthesis, and Characterization of the Macrocyclic Tetrapeptide cyclo[Pro-Sar-Phe-D-Phe]: a Mixed Opioid Receptor Agonist-Antagonist Following Oral Administration
Ferracane, Michael J.; Brice-Tutt, Ariana; Coleman, Jeremy; Simpson, Grant; Wilson, Lisa; Eans, Shainnel O.; Stacy, Heather; Murray, Thomas F.; McLaughlin, Jay P.; Aldrich, Jane V.
ACS Chemical Neuroscience (2020doi
 
Discovery and Optimization of Triazine Nitrile Inhibitors of Toxoplasma gondii Cathepsin L for the Potential Treatment of Chronic Toxoplasmosis in the CNS
Zwicker, Jeffery D.; Smith, David; Guerra, Alfredo J.; Hitchens, Jacob R.; Haug, Nicole; Vander Roest, Steve; Lee, Pil; Wen, Bo; Sun, Duxin; Wang, Lu; Keep, Richard; Xiang, Jianming; Carruthers, Vern B.; Larsen, Scott D.
ACS Chemical Neuroscience (2020doi
 
Design and Combinatorial Development of Shield-1 Peptide Mimetics Binding to Destabilized FKBP12
Madsen, Daniel; Jørgensen, Frederik Præstholm; Palmer, Daniel; Roux, Milena; Olsen, Jakob V.; Bols, Mikael; Schoffelen, Sanne; Diness, Frederik; Meldal, Morten
ACS Combinatorial Science (2020doi
 
Characterization of lead compounds targeting the selenoprotein thioredoxin glutathione reductase for treatment of schistosomiasis
Lyu, Haining; Petukhov, Pavel A.; Banta, Paul R.; Jadhav, Ajit; Lea, Wendy; Cheng, Qing; Arner, Elias S. J.; Simeonov, Anton; Thatcher, Gregory R. J.; Angelucci, Francesco; Williams, David L.
ACS Infectious Diseases (2020doi
 
Vinyl Sulfone-Based Inhibitors of Non-Structural Protein 2 Block the Replication of Venezuelan Equine Encephalitis Virus
Zhang, Huaisheng; Harmon, Moeshia; Radoshitzky, Sheli; Soloveva, Veronica; Kane, Chris; Duplantier, Allen J.; Ogungbe, Ifedayo Victor
ACS Medicinal Chemistry Letters (2020doi
 
An Evaluation of 3-Dimensionality in Existing Approved and Exper-imental Drug Space
Prosser, Kathleen E.; Stokes, Ryjul W.; Cohen, Seth M.
ACS Medicinal Chemistry Letters (2020doi
 
Scaffold repurposing of in-house chemical library toward the identification of new Casein kinase 1 δ inhibitors
Cescon, Eleonora; Bolcato, Giovanni; Federico, Stephanie; Bissaro, Maicol; Valentini, Alice; Ferlin, Maria Grazia; Spalluto, Giampiero; Sturlese, Mattia; Moro, Stefano
ACS Medicinal Chemistry Letters (2020doi
 
Computer-aided fragment growing strategies to design dual inhibitors of soluble epoxide hydrolase and LTA4 hydrolase
Hefke, Lena; Hiesinger, Kerstin; Zhu, W. Felix; Kramer, Jan S.; Proschak, Ewgenij
ACS Medicinal Chemistry Letters (2020doi
 
Novel HIV-1 Protease Inhibitors with Morpholine as the P2 Ligand to Enhance Activity against DRV-Resistant Variants
Zhu, Mei; Dou, Yue; Ma, Ling; Dong, Biao; Zhang, Fan; Zhang, Guoning; Wang, Juxian; Zhou, Jinming; Cen, Shan; Wang, Yucheng
ACS Medicinal Chemistry Letters (2020doi
 
Phenolic Compounds from Morus nigra Regulate Viability and Apoptosis of Pancreatic β-Cells Possibly via SERCA Activity
Heger, Vladimir; Benesova, Barbora; Viskupicova, Jana; Majekova, Magdalena; Zoofishan, Zoofishan; Hunyadi, Attila; Horakova, Lubica
ACS Medicinal Chemistry Letters (2020doi
 
Torin 2 derivative, NCATS-SM3710, has potent multistage antimalarial activity through inhibition of P. falciparum phosphatidylinositol 4-kinase (Pf PI4KIIIβ)
Krishnan, Karthik; Ziniel, Peter; Li, Hao; Huang, Xiuli; Hupalo, Daniel; Gombakomba, Nita; Mendoza Guerrero, Sandra; Dotrang, Thoai; Lu, Xiao; Caridha, Diana; Sternberg, Anna R.; Hughes, Emma; Sun, Wei; Bargieri, Daniel Y.; Roepe, Paul David; Sciotti, Richard J.; Wilkerson, Matthew D.; Dalgard, Clifton L.; Tawa, Gregory James; Wang, Amy Q.; Xu, Xin; Zheng, Wei; Sanderson, Philip E.; Huang, Wenwei; Williamson, Kim C.
ACS Pharmacology & Translational Science (2020doi
 
Identification of natural product compounds as NS5 RDRP inhibitor for dengue virus serotype 1-4 through in silico analysis
Putra, Hersal Hermana; Saragih, Mutiara; Yulianti; Tambunan, Usman Sumo Friend
AIP Conference Proceedings 2237 (1) (2020020030 doi
 
Flexible molecular docking simulation of peptide compounds as inhibitor of GluI host protein for dengue fever therapy
Stephanie, Filia; Alkaff, Ahmad Husein; Tambunan, Usman Sumo Friend
AIP Conference Proceedings 2237 (1) (2020020031 doi
 
Preparation and Characterization of Griseofulvin Solid Dispersions
Wani, Rajvi J.; Sharma, Puneet; Zhong, H. Andy; Chauhan, Harsh
ASSAY and Drug Development Technologies 18 (3) (2020109-118 doi
 
Functional Metabolomics Reveal the Role of AHR/GPR35 Mediated Kynurenic acid Gradient Sensing in Chemotherapy-induced Intestinal Damage
Wang, Di; Li, Danting; Zhang, Yuxin; Chen, Jie; Zhang, Ying; Liao, Chuyao; Qin, Siyuan; Tian, Yuan; Zhang, Zunjian; Xu, Fengguo
Acta Pharmaceutica Sinica B (2020doi
 
Chrysin serves as a novel inhibitor of DGKα/FAK interaction to suppress the malignancy of esophageal squamous cell carcinoma (ESCC)
Chen, Jie; Wang, Yan; Zhao, Di; Zhang, Lingyuan; Zhang, Weimin; Fan, Jiawen; Li, Jinting; Zhan, Qimin
Acta Pharmaceutica Sinica B (2020doi
 
Exploration of 5-cyano-6-phenylpyrimidin derivatives containing an 1,2,3-triazole moiety as potent FAD-based LSD1 inhibitors
Ma, Liying; Wang, Haojie; You, Yinghua; Ma, Chaoya; Liu, Yuejiao; Yang, Feifei; Zheng, Yichao; Liu, Hongmin
Acta Pharmaceutica Sinica B (2020doi
 
Facile synthesis of antibiotic encapsulated biopolymeric okra mucilage nanoparticles: molecular docking, in vitro stability and functional evaluation
Masum, Abdulla Al; Pal, Kunal; Saha, Ishita; Ghosh, Deblina; Roy, Shubham; Ghosh Chowdhury, Sougata; Islam, Md Maidul; Karmakar, Parimal
Advances in Natural Sciences: Nanoscience and Nanotechnology 11 (2) (2020025020 doi
 
Experimental Analysis of T-Cell Epitopes for Designing Liver Cancer Vaccine Predicted by System Level Immunoinformatics Approach
Muhammad, Syed Aun; Zafar, Sidra; Rizvi, Samana Zahra; Imran, Imran; Munir, Fahad; Jamshed, Muhammad Babar; Ali, Amjad; Wu, Xiaogang; Shahid, Numan; Zaeem, Muhammad; Zhang, Qiyu
American Journal of Physiology-Gastrointestinal and Liver Physiology (2020doi
 
Sequential Ag+/biothiol and synchronous Ag+/Hg2+ biosensing with zwitterionic Cu2+-based metal–organic frameworks
Huang, Nai-Han; Liu, Yan; Li, Rong-Tian; Chen, Jing; Hu, Pei-Pei; Young, David J.; Chen, Jin-Xiang; Zhang, Wen-Hua
Analyst (2020doi
 
In silico maturation of affinity and selectivity of DNA aptamers against aflatoxin B1 for biosensor development
Mousivand, Maryam; Anfossi, Laura; Bagherzadeh, Kowsar; Barbero, Nadia; Gohari, Amir Mirzadi; Javan-Nikkhah, Mohammad
Analytica Chimica Acta (2020doi
 
Characterization of bispecific antibody production in cell cultures by unique mixed mode size exclusion chromatography
Jiang, Haitao; Xu, Wei; Liu, Ren; Gupta, Balrina; Kilgore, Bruce; Du, Zhimei; Yang, Xiaoyu
Analytical Chemistry (2020doi
 
A Substrate-Photocaged Enzymatic Fluorogenic Probe Enabling Sequential Activation for Light-Controllably Monitoring Intracellular Tyrosinase Activity
Yang, Sheng; Jiang, Jiaxing; Zhou, Anxin; Zhou, Yibo; Ye, Wenling; Cao, Dongsheng; Yang, Ronghua
Analytical Chemistry (2020doi
 
QSAR Modeling, Molecular Docking and Molecular Dynamics Simulations Studies of Lysine-Specific Demethylase 1 (LSD1) Inhibitors as Anticancer Agents
Rahman, Abdizadeh; Esfandiar, Heidarian; Farzin Hadizadeh & Tooba, Abdizadeh
Anti-Cancer Agents in Medicinal Chemistry 20 (20201-35 doi
 
The Synthesis, Anticancer Activity, Structure-Activity Relationships and Molecular Modelling Studies of Novel Isoindole-1,3(2H)-dione Compounds Containing Different Functional Groups
Tan, Ayse; Kizilkaya, Serap; Kelestemur, Unzile; Akdemir, Atilla; Kara, Yunus
Anti-cancer agents in medicinal chemistry (2020doi
 
RNA sequencing identifies a common physiology in vancomycin- and ciprofloxacin-tolerant Staphylococcus aureus induced by ileS mutations
Singh, Madhuri; Matsuo, Miki; Sasaki, Takashi; Hishinuma, Tomomi; Yamamoto, Norio; Morimoto, Yuh; Kirikae, Teruo; Hiramatsu, Keiichi
Antimicrobial Agents and Chemotherapy (2020AAC.00827-20 doi
 
Dual SMO/BRAF Inhibition by Flavonolignans from Silybum marianum
Diukendjieva, Antonia; Zaharieva, Maya M.; Mori, Mattia; Alov, Petko; Tsakovska, Ivanka; Pencheva, Tania; Najdenski, Hristo; Křen, Vladimír; Felici, Chiara; Bufalieri, Francesca; Di Marcotullio, Lucia; Botta, Bruno; Botta, Maurizio; Pajeva, Ilza
Antioxidants 9 (5) (2020doi
 
Inhibition of herpes simplex virus by myricetin through targeting viral gD protein and cellular EGFR/PI3K/Akt pathway
Li, Wenmiao; Xu, Cuijing; Hao, Cui; Zhang, Yang; Wang, Zhaoqi; Wang, Shuyao; Wang, Wei
Antiviral Research 177 (2020104714 doi
 
Effect of kitasamycin and nitrofurantoin at subinhibitory concentrations on quorum sensing regulated traits of Chromobacterium violaceum
Ibrahim, Yasser Musa; Abouwarda, Ahmed Megahed; Omar, Farghaly Abdelhamid
Antonie van Leeuwenhoek (2020doi
 
New Proluciferin Substrates for Human CYP4 Family Enzymes
Liu, Jingyao; Machalz, David; Wolber, Gerhard; Sorensen, Erik J.; Bureik, Matthias
Applied Biochemistry and Biotechnology (2020doi
 
Simultaneously Improved Thermostability and Hydrolytic Pattern of Alpha-Amylase by Engineering Central Beta Strands of TIM Barrel
Wang, Cheng-Hua; Lu, Liang-Hua; Huang, Cheng; He, Bing-Fang; Huang, Ri-Bo
Applied Biochemistry and Biotechnology (2020doi
 
Metal complexes of tetradentate azo-dye ligand derived from 4,4′-oxydianiline: Preparation, structural investigation, biological evaluation and MOE studies
Deghadi, Reem G.; Mahmoud, Walaa H.; Mohamed, Gehad G.
Applied Organometallic Chemistry n/a (n/a) (2020e5883 doi
 
New s-block complexes of 1,10-phenanthroline and 1,3-benzothizole-2-thiolate inhibit urease in silico and in vitro
Shah, Syed Raza; Shah, Zarbad; Khiat, Mohammed; Halim, Sobia A.; Khan, Ajmal; Hussain, Javid; Csuk, Rene; Anwar, Muhammad U.; Al-Harrasi, Ahmed
Applied Organometallic Chemistry n/a (n/a) (2020e5842 doi
 
Synthesis, spectral, MOE and cytotoxic studies of nano Ru (III), Pr (III) and Gd (III) metal complexes with new Schiff base ligand based on dibenzoyl methane and anthranilic acid
Mahmoud, Nessma F.; Mahmoud, Walaa H.; Mohamed, Gehad G.
Applied Organometallic Chemistry n/a (n/a) (2020e5801 doi
 
Synthesis, reactivity, in vitro boron neutron capture therapy assay, and molecular docking of fluorocyclocarboxyboranylamine
Zhu, Yinghuai; Cai, Jianghong; Zheng, Chong; Narayan S, Hosmane; Masao, Takagaki
Applied Organometallic Chemistry n/a (n/a) (2020e5714 doi
 
New Zn (II) and Cd (II) complexes of 2,4-dihydroxy-5-[(5-mercapto-1H-1,2,4-triazole-3-yl)diazenyl]benzaldehyde: Synthesis, structural characterization, molecular modeling and docking studies, DNA binding and biological activity
Atlam, Faten M.; Awad, Mohamed K.; Gaber, Mohamed; Fathalla, Shimaa
Applied Organometallic Chemistry n/a (n/a) (2020e5635 doi
 
Novel metal complexes of 3-acetylcoumarin-2-hydrazinobenzothiazole Schiff base: Design, structural characterizations, DNA binding, DFT calculations, molecular docking and biological studies
Elsayed, Shadia A.; El-Gharabawy, Hoda M.; Butler, Ian S.; Atlam, Faten M.
Applied Organometallic Chemistry n/a (n/a) (2020e5643 doi
 
Bis-dioxomolybdenum (VI) oxalyldihydrazone complexes: Synthesis, characterization, DFT studies, catalytic epoxidation potential, molecular modeling and biological evaluations
Adam, Mohamed Shaker S.; Ahmed, Mohamed S. Mohamed; El-Hady, Omar M.; Shaaban, Saad
Applied Organometallic Chemistry n/a (n/a) (2020e5573 doi
 
Anti-hepatocellular carcinoma, antioxidant, anti-inflammation and antimicrobial investigation of some novel first and second transition metal complexes
Hassan, Safaa S.; Khalf-Alla, Perihan A.
Applied Organometallic Chemistry n/a (n/a) (2020e5432 doi
 
Synthesis, analytical and spectral characterization for new VO (II)-triazole complexes; conformational study beside MOE docking simulation features
El-Metwaly, Nashwa; Farghaly, Thoraya A.; Elghalban, Marwa G.
Applied Organometallic Chemistry n/a (n/a) (2020e5505 doi
 
Green-synthesis and characterization for new Schiff-base complexes; spectroscopy, conductometry, Hirshfeld properties and biological assay enhanced by in-silico study
Alkhatib, Fatmah; Hameed, Ahmed; Sayqal, Ali; Bayazeed, Abrar A.; Alzahrani, Seraj; Al-Ahmed, Zehba A.; Althagafi, ismail; Zaky, Rania; El-Metwaly, Nashwa M.
Arabian Journal of Chemistry (2020doi
 
Cyclometalated complexes containing ferrocenyl Schiff base: preparation, characterization, DFT calculations, application in cancer and biological researches and MOE studies
Mahmoud, Walaa H.; Deghadi, Reem G.; Mohamed, Gehad G.
Arabian Journal of Chemistry (2020doi
 
Bioactive Fluorenes. Part II. Unprecedented biologically active thiazole derivatives based-2,7-dichlorofluorene as competent DHFR inhibitors: Design, synthesis, and molecular docking approaches
Alsantali, Reem I.; Hussein, Essam M.; Obaid, Rami J.; Morad, Moataz; Altass, Hatem M.; Alharbi, Ahmed; Jassas, Rabab S.; Abourehab, Mohamed A. S.; Asghar, Basim H.; Moussa, Ziad; Ahmed, Saleh A.
Arabian Journal of Chemistry (2020doi
 
Tailoring of novel biologically active molecules based on N4-substituted sulfonamides bearing thiazole moiety exhibiting unique multi-addressable biological potentials
Hussein, Essam M.; Al-Rooqi, Munirah M.; Elkhawaga, Amal A.; Ahmed, Saleh A.
Arabian Journal of Chemistry (2020doi
 
An Asymmetric N-Rim Partially Substituted Calix[4]pyrrole: Its Affinity for Ag(I) and its Destruction by Hg(II)
Chaaban, Jinane K.; Al Hakawati, Nawal; Howlin, Brendan; Bance-Soualhi, Rachida; Danil de Namor, Angela F.
Arabian Journal of Chemistry (2020doi
 
SARS-CoV-2 nucleocapsid and Nsp3 binding: an in silico study
Khan, Muhammad Tahir; Zeb, Muhammad Tariq; Ahsan, Hina; Ahmed, Abrar; Ali, Arif; Akhtar, Khalid; Malik, Shaukat Iqbal; Cui, Zhilei; Ali, Sajid; Khan, Anwar Sheed; Ahmad, Manzoor; Wei, Dong-Qing; Irfan, Muhammad
Archives of Microbiology (2020doi
 
Cellular levels and molecular dynamics simulations of estragole DNA adducts point at inefficient repair resulting from limited distortion of the double-stranded DNA helix
Yang, Shuo; Diem, Matthias; Liu, Jakob D. H.; Wesseling, Sebastiaan; Vervoort, Jacques; Oostenbrink, Chris; Rietjens, Ivonne M. C. M.
Archives of Toxicology (2020doi
 
Spectroscopic and Biophysical Studies on Chalcones and Schiff Bases Derived from  Chromen-2-one and Quinoline-2(1H)-one Derivatives as Antibacterial Agents
Alotaibi, Saad H.
Asian Journal of Chemistry 32 (20201719-1727 doi
 
Discovery of a potent SCAP degrader that ameliorates HFD-induced obesity, hyperlipidemia and insulin resistance via an autophagy-independent lysosomal pathway
Zheng, Zu-Guo; Zhu, Si-Tong; Cheng, Hui-Min; Zhang, Xin; Cheng, Gang; Thu, Pyone Myat; Wang, Supeng Perry; Li, Hui-Jun; Ding, Ming; Qiang, Lei; Chen, Xiao-Wei; Zhong, Qing; Li, Ping; Xu, Xiaojun
Autophagy (20201-22 doi
 
Bioactive fluorenes. Part III: 2,7-dichloro-9H-fluorene-based thiazolidinone and azetidinone analogues as anticancer and antimicrobial against multidrug resistant strains agents
Hussein, Essam M.; Alsantali, Reem I.; Morad, Moataz; Obaid, Rami J.; Altass, Hatem M.; Sayqal, Ali; Abourehab, Mohamed A. S.; Elkhawaga, Amal A.; Aboraia, Ahmed S. M.; Ahmed, Saleh A.
BMC Chemistry 14 (1) (202042 doi
 
Synthesis and biological evaluation of 2-(4-methylsulfonyl phenyl) indole derivatives: multi-target compounds with dual antimicrobial and anti-inflammatory activities
Shaker, Ahmed M. M.; Abdelall, Eman K. A.; Abdellatif, Khaled R. A.; Abdel-Rahman, Hamdy M.
BMC Chemistry 14 (1) (202023 doi
 
In vivo analgesic, anti-inflammatory, and sedative activity and a molecular docking study of dinaphthodiospyrol G isolated from Diospyros lotus
Rauf, Abdur; Abu-Izneid, Tareq; Alhumaydhi, Fahad A.; Muhammad, Naveed; Aljohani, Abdullah S. M.; Naz, Saima; Bawazeer, Saud; Wadood, Abdul; Mubarak, Mohammad S.
BMC Complementary Medicine and Therapies 20 (1) (2020237 doi
 
Novel PAK3 gene missense variant associated with two Chinese siblings with intellectual disability: a case report
Qian, Yanyan; Wu, Bingbing; Lu, Yulan; Zhou, Wenhao; Wang, Sujuan; Wang, Huijun
BMC Medical Genetics 21 (1) (202031 doi
 
Antibiotic fidaxomicin is an RdRp inhibitor as a potential new therapeutic agent against Zika virus
Yuan, Jie; Yu, Jianchen; Huang, Yun; He, Zhenjian; Luo, Jia; Wu, Yun; Zheng, Yingchun; Wu, Jueheng; Zhu, Xun; Wang, Haihe; Li, Mengfeng
BMC Medicine 18 (1) (2020204 doi
 
Polyvalent therapeutic vaccine for type 2 diabetes mellitus: Immunoinformatics approach to study co-stimulation of cytokines and GLUT1 receptors
Muhammad, Syed Aun; Ashfaq, Hiba; Zafar, Sidra; Munir, Fahad; Jamshed, Muhammad Babar; Chen, Jake; Zhang, Qiyu
BMC Molecular and Cell Biology 21 (1) (202056 doi
 
Application of network pharmacology and molecular docking to elucidate the potential mechanism of Eucommia ulmoides-Radix Achyranthis Bidentatae against osteoarthritis
Jian, Gong-hui; Su, Bing-zhu; Zhou, Wen-jia; Xiong, Hui
BioData Mining 13 (1) (202012 doi
 
Anti-inflammatory, Antibacterial, Toxicological Profile, and In Silico Studies of Dimeric Naphthoquinones from Diospyros lotus
Rauf, Abdur; Abu-Izneid, Tareq; Rashid, Umer; Alhumaydhi, Fahad A.; Bawazeer, Saud; Khalil, Anees Ahmed; Aljohani, Abdullah S. M.; Abdallah, Emad M.; Al-Tawaha, Abdel Rahman; Mabkhot, Yahia Naseer; Shariati, Mohammad Ali; Plygun, Sergey; Uddin, Md Sahab; Ntsefong, Godswill Ntsomboh
BioMed Research International 2020 (20207942549 doi
 
Cloning and Protein Expression of eccB5 Gene in ESX-5 System from Mycobacterium tuberculosis
Kurniawati, Siti; Mertaniasih, Ni Made; Ato, Manabu; Tamura, Toshiki; Soedarsono, Soedarsono; Aulanni'am, Aulanni'am; Mori, Shigetarou; Maeda, Yumi; Mukai, Tetsu
BioResearch Open Access 9 (1) (202086-93 doi
 
Discovery of alliin as a putative inhibitor of  the main protease of SARS-CoV-2 by molecular docking
Cheng, Bijun; Li, Tianjiao
BioTechniques 69 (2020doi
 
Genetic variants of N-acetyltransferases 1 and 2 (NAT1 and NAT2) in cynomolgus and rhesus macaques
Uno, Yasuhiro; Murayama, Norie; Yamazaki, Hiroshi
Biochemical Pharmacology (2020113996 doi
 
Immunoproteasome inhibitor DPLG3 attenuates experimental colitis by restraining NF-κB activation
Moallemian, Rezvan; Ur. Rahman, Ashfaq; Zhao, Na; Wang, Huan; Chen, Haifeng; Lin, Gang; Ma, Xiaojing; Yu, Jing
Biochemical Pharmacology (2020113964 doi
 
Identification and validation of a novel dual small-molecule TLR2/8 antagonist
Grabowski, Maria; Bermudez, Marcel; Rudolf, Thomas; Šribar, Dora; Varga, Péter; Murgueitio, Manuela S.; Wolber, Gerhard; Rademann, Jörg; Weindl, Günther
Biochemical Pharmacology (2020113957 doi
 
Importance of asparagine-381 and arginine-487 for substrate recognition in CYP4Z1
Du, Wei; Machalz, David; Yan, Qi; Sorensen, Erik J.; Wolber, Gerhard; Bureik, Matthias
Biochemical Pharmacology (2020113850 doi
 
Calmodulin mutant in central linker reduces the binding affinity with PreIQ and IQ while interacting with CaV1.2 channels
Liu, Yan; Yan, Shan; Chen, Sichong; Zhang, Jie; Shen, Yixuan; Su, Jingyang; He, Guilin; Feng, Rui; Shao, Dongxue; Hao, Liying
Biochemical and Biophysical Research Communications (2020doi
 
Identification of Zika Virus Inhibitors Using Homology Modeling and Similarity-based Screening to Target Glycoprotein E
Telehany, Stephen; Humby, Monica; McGee Jr, T. Dwight; Riley, Sean; Jacobs, Amy; Rizzo, Robert C.
Biochemistry (2020doi
 
Ligand and pH-induced Structure Transition of Gypsy Moth Lymantria dispar Pheromone-binding Protein 1 (LdisPBP1)
Terrado, Mailyn; Okon, Mark; McIntosh, Lawrence P.; Plettner, Erika
Biochemistry (2020doi
 
Barley ‘uzu’ and wheat ‘uzu-like’ Brassinosteroid Receptor BRI1 kinase domain variations modify phosphorylation activity in vitro
Demissie, Zerihun A.; Huang, Fang; Song, Halim; Todd, Andrea; Vrinten, Patricia; Loewen, Michele C.
Biochemistry (2020doi
 
Precise Probing of Residue Roles by NRPS Code Swapping: Mutation, Enzymatic Characterization, Modeling, and Substrate Promiscuity of Aryl Acid Adenylation Domains
Ishikawa, Fumihiro; Nohara, Maya; Nakamura, Shinya; Nakanishi, Isao; Tanabe, Genzoh
Biochemistry (2020doi
 
Identification and analysis of novel small molecule inhibitors of RNase E: Implications for antibacterial targeting and regulation of RNase E
Mardle, Charlotte E.; Goddard, Layla R.; Spelman, Bailei C.; Atkins, Helen S.; Butt, Louise E.; Cox, Paul A.; Gowers, Darren M.; Vincent, Helen A.; Callaghan, Anastasia J.
Biochemistry and Biophysics Reports 23 (2020100773 doi
 
Molecular dynamics simulation study of AG10 and tafamidis binding to the Val122Ile transthyretin variant
Morris, Kevin F.; Geoghegan, Riley M.; Palmer, Emily E.; George, Matthew; Fang, Yayin
Biochemistry and Biophysics Reports 21 (2020100721 doi
 
Design, synthesis, structural analysis and biochemical studies of stapled AIF(370-394) analogues as ligand of CypA
Monti, Alessandra; Sturlese, Mattia; Caporale, Andrea; Roger, Jessica De Almeida; Mascanzoni, Fabiola; Ruvo, Menotti; Doti, Nunzianna
Biochimica et Biophysica Acta (BBA) 1864 (12) (2020129717 doi
 
Kinetic and structural characterisation of the ubiquinol-binding site and oxygen reduction by the trypanosomal alternative oxidase
Young, Luke; Rosell-Hidalgo, Alicia; Inaoka, Daniel Ken; Xu, Fei; Albury, Mary; May, Benjamin; Kita, Kiyoshi; Moore, Anthony L.
Biochimica et Biophysica Acta (BBA) (2020148247 doi
 
Amlexanox exerts anti-inflammatory actions by targeting phosphodiesterase 4B in lipopolysaccharide-activated macrophages
Han, Yixin; Hou, Rui; Zhang, Xiaoyu; Liu, Haibo; Gao, Yuan; Li, Ximeng; Qi, Ruijuan; Cai, Runlan; Qi, Yun
Biochimica et Biophysica Acta (BBA) (2020118766 doi
 
Polyamines and its analogue modulates amyloid fibrillation in lysozyme: A comparative investigation
Kabir, Ayesha; Jash, Chandrima; Payghan, Pavan V.; Ghoshal, Nanda; Kumar, Gopinatha Suresh
Biochimica et Biophysica Acta (BBA) 1864 (5) (2020129557 doi
 
Cathepsin B in neurodegeneration of Alzheimer's disease, traumatic brain injury, and related brain disorders
Hook, Vivian; Yoon, Michael; Mosier, Charles; Ito, Gen; Podvin, Sonia; Head, Brian P.; Rissman, Robert; O'Donoghue, Anthony J.; Hook, Gregory
Biochimica et Biophysica Acta (BBA) (2020140428 doi
 
Discovery of multidrug efflux pump inhibitors with a novel chemical scaffold
Green, Adam T.; Moniruzzaman, Mohammad; Cooper, Connor J.; Walker, John K.; Smith, Jeremy C.; Parks, Jerry M.; Zgurskaya, Helen I.
Biochimica et Biophysica Acta (BBA) (2020129546 doi
 
Characterization of pyranose oxidase variants for bioelectrocatalytic applications
Abrera, Annabelle T.; Chang, Hucheng; Kracher, Daniel; Ludwig, Roland; Haltrich, Dietmar
Biochimica et Biophysica Acta (BBA) 1868 (2) (2020140335 doi
 
GM-DockZn: A Geometry Matching based Docking Algorithm for Zinc Proteins
Wang, Kai; Lyu, Nan; Diao, Hongjuan; Jin, Shujuan; Zeng, Tao; Zhou, Yaoqi; Wu, Ruibo
Bioinformatics (2020doi
 
The enhancement of salt stress tolerance by salicylic acid pretreatment in Arabidopsis thaliana
Yu, L. L.; Liu, Y.; Zhu, F.; Geng, X. X.; Yang, Y.; He, Z. Q.; Xu, F.
Biologia plantarum 64 (1) (2020150-158 doi
 
From in-silico to Experimental Validation: Tailoring Peptide Substrates for a Serine Protease
Knaff, Philip Maximilian; Kersten, Christian; Willbold, Ramona; Champanhac, Carole; Crespy, Daniel; Wittig, Rainer; Landfester, Katharina; Mailänder, Volker
Biomacromolecules (2020doi
 
New calogenin pregnane glycoside derivative from Huernia saudi- arabica and its Lipase and α-Glucosidase Inhibitory Activities
El Sayed, Abeer Mohamed; AbdElSattar, Essam; Khalil, Mohammed Nabil
Biomedicine & Pharmacotherapy 127 (2020110143 doi
 
Comparative Structural Analysis of Different Mycobacteriophage-Derived Mycolylarabinogalactan Esterases (Lysin B)
Korany, H. Ahmed; Abouhmad, Adel; Bakeer, Walid; Essam, Tamer; Amin, A. Magdy; Hatti-Kaul, Rajni; Dishisha, Tarek
Biomolecules 10 (1) (2020doi
 
Structure-Based Virtual Screening of Pseudomonas aeruginosa LpxA Inhibitors Using Pharmacophore-Based Approach
Bhaskar, Baki Vijaya; Babu, Tirumalasetty Muni Chandra; Rammohan, Aluru; Zheng, Gui Yu; Zyryanov, Grigory V.; Gu, Wei
Biomolecules 10 (2) (2020doi
 
New Insights into Key Determinants for Adenosine 1 Receptor Antagonists Selectivity Using Supervised Molecular Dynamics Simulations
Bolcato, Giovanni; Bissaro, Maicol; Deganutti, Giuseppe; Sturlese, Mattia; Moro, Stefano
Biomolecules 10 (5) (2020doi
 
Machine Learning Approaches for Quality Assessment of Protein Structures
Chen, Jiarui; Siu, W. I. Shirley
Biomolecules 10 (4) (2020doi
 
Combining Virtual Screening Protocol and In Vitro Evaluation towards the Discovery of BACE1 Inhibitors
Coimbra, R. M. Judite; Baptista, J. Salete; Dinis, C. P. Teresa; Silva, M. C. Maria; Moreira, I. Paula; Santos, E. Armanda; Salvador, A. R. Jorge
Biomolecules 10 (4) (2020doi
 
Haematoxylon campechianum Extract Ameliorates Neuropathic Pain via Inhibition of NF-κB/TNF-α/NOX/iNOS Signalling Pathway in a Rat Model of Chronic Constriction Injury
Sobeh, Mansour; Mahmoud, Mona F.; Rezq, Samar; Abdelfattah, Mohamed A. O.; Mostafa, Islam; Alsemeh, Amira E.; El-Shazly, Assem M.; Yasri, Aziz; Wink, Michael
Biomolecules 10 (3) (2020doi
 
Novel Thiobarbiturates as Potent Urease Inhibitors with Potential Antibacterial Activity: Design, Synthesis, Radiolabeling and Biodistribution Study
Gaber Abdulwahab, Hanan; Harras, Marwa F.; Galal El Menofy, Nagwan; Hegab, Amany M.; Essa, Basma M.; AbdAllah Selim, Adli; Sakr, Tamer M.; El-Zahabi, Heba S. A.
Bioorganic & Medicinal Chemistry (2020115759 doi
 
Design and synthesis of Coenzyme A analogues as Aurora kinase A inhibitors: an exploration of the roles of the pyrophosphate and pantetheine moieties
Bellany, Fiona; Tsuchiya, Yugo; Tran, Trang M.; Edith Chan, A. W.; Allan, Helen; Gout, Ivan; Tabor, Alethea B.
Bioorganic & Medicinal Chemistry (2020115740 doi
 
N-Phenyl Ureidobenzenesulfonates, a Novel Class of Promising Human Dihydroorotate Dehydrogenase Inhibitors
Bouzriba, Chahrazed; Larcher, Lauriane; Gagné-Boulet, Mathieu; Fortin, Sébastien
Bioorganic & Medicinal Chemistry (2020115739 doi
 
Indole acrylonitriles as potential anti-hyperglycemic agents: Synthesis, α-glucosidase inhibitory activity and molecular docking studies
Solangi, Mehwish; Kanwal; Mohammed Khan, Khalid; Saleem, Faiza; Hameed, Shehryar; Iqbal, Jamshed; Shafique, Zainab; Qureshi, Urooj; Ul-Haq, Zaheer; Taha, Muhammad; Perveen, Shahnaz
Bioorganic & Medicinal Chemistry (2020115605 doi
 
New series of isoxazole derivatives targeting EGFR-TK: Synthesis, molecular modeling and antitumor evaluation
Warda, Eman T.; Shehata, Ihsan A.; El-Ashmawy, Mahmoud B.; El-Gohary, Nadia S.
Bioorganic & Medicinal Chemistry (2020115674 doi
 
Design, synthesis, biological evaluation, QSAR analysis and molecular modelling of new thiazol-benzimidazoles as EGFR inhibitors
Srour, Aladdin M.; Ahmed, Nesreen S.; Abd El-Karim, Somaia S.; Anwar, Manal M.; El-Hallouty, Salwa M.
Bioorganic & Medicinal Chemistry (2020115657 doi
 
Sulfonamide-based 4-Anilinoquinoline Derivatives as Novel Dual Aurora Kinase (AURKA/B) Inhibitors: Synthesis, Biological Evaluation and In Silico Insights
Al-Sanea, Mohammad M.; Elkamhawy, Ahmed; Paik, Sora; Lee, Kyeong; El Kerdawy, Ahmed M.; Syed Nasir Abbas, Bukhari; Joo Roh, Eun; Eldehna, Wagdy M.; Elshemy, Heba A. H.; Bakr, Rania B.; Ali Farahat, Ibrahim; Alzarea, Abdulaziz I.; Alzarea, Sami I.; Alharbi, Khalid S.; Abdelgawad, Mohamed A.
Bioorganic & Medicinal Chemistry (2020115525 doi
 
Synthesis and biological evaluation of triazolyl-substituted benzyloxyacetohydroxamic acids as LpxC inhibitors
Hoff, Katharina; Mielniczuk, Sebastian; Agoglitta, Oriana; Teresa Iorio, Maria; Caldara, Manlio; Bülbül, Emre F.; Melesina, Jelena; Sippl, Wolfgang; Holl, Ralph
Bioorganic & Medicinal Chemistry (2020115529 doi
 
Design, synthesis and acaricidal activities of Cyflumetofen analogues based on carbon-silicon isosteric replacement
Zhou, Cong; Cheng, Jiagao; Beadle, Ryan; Earley, Fergus G.; Li, Zhong; Maienfisch, Peter
Bioorganic & Medicinal Chemistry (2020115509 doi
 
Synthesis, state-of-the-art NMR-binding and molecular modeling study of new benzimidazole core derivatives as Pin1 inhibitors: Targeting breast cancer
Nashaat, Samira; Henen, Morkos A.; El-Messery, Shahenda M.; Eisa, Hassan
Bioorganic & Medicinal Chemistry (2020115495 doi
 
Design and synthesis of novel pyrrolo[2,3-b]pyridine derivatives targeting V600EBRAF
Abdel-Maksoud, Mohammed S.; Ali, Eslam M. H.; Ammar, Usama M.; Mersal, Karim I.; Ho Yoo, Kyung; Oh, Chang-Hyun
Bioorganic & Medicinal Chemistry (2020115493 doi
 
Syntheses, in vitro α-amylase and α-glucosidase dual inhibitory activities of 4-amino-1,2,4-triazole derivatives their molecular docking and kinetic studies
Oloruntoba Yeye, Emmanuel; Kanwal; Mohammed Khan, Khalid; Chigurupati, Sridevi; Wadood, Abdul; Ur Rehman, Ashfaq; Perveen, Shahnaz; Kannan Maharajan, Mari; Shamim, Shahbaz; Hameed, Shehryar; Aboaba, Sherifat A.; Taha, Muhammad
Bioorganic & Medicinal Chemistry (2020115467 doi
 
Synthesis and structure-activity relationships of thieno[2,3-d]pyrimidines as atypical protein kinase C inhibitors to control retinal vascular permeability and cytokine-induced edema
Liu, Xuwen; Wilson, Michael W.; Liu, Kun; Lee, Pil; Yeomans, Larisa; Hagen, Susan E.; Lin, Cheng-Mao; Wen, Bo; Sun, Duxin; White, Andrew D.; Showalter, Hollis D.; Antonetti, David A.
Bioorganic & Medicinal Chemistry (2020115480 doi
 
Optimization and biological evaluation of imidazopyridine derivatives as a novel scaffold for γ-secretase modulators with oral efficacy against cognitive deficits in Alzheimer’s disease model mice
Sekioka, Ryuichi; Honda, Shugo; Akashiba, Hiroki; Yarimizu, Junko; Mitani, Yasuyuki; Yamasaki, Shingo
Bioorganic & Medicinal Chemistry (2020115455 doi
 
New acrylamide-sulfisoxazole conjugates as dihydropteroate synthase inhibitors
Nasr, Tamer; Bondock, Samir; Ibrahim, Tamer M.; Fayad, Walid; Ibrahim, Ahmed B.; AbdelAziz, Neveen A.; Sakr, Tamer M.
Bioorganic & Medicinal Chemistry (2020115444 doi
 
Interruption of Vif/Elongin C interaction: In silico and experimental elucidation of the underlying molecular mechanism of benzimidazole-based APOBEC3G stabilizers
Radwan, Mohamed O.; Takaya, Daisuke; Koga, Ryoko; Iwamaru, Kana; Tateishi, Hiroshi; Ali, Taha F. S.; Takaori-Kondo, Akifumi; Otsuka, Masami; Honma, Teruki; Fujita, Mikako
Bioorganic & Medicinal Chemistry (2020115409 doi
 
Rational modifications, synthesis and biological evaluation of new potential antivirals for RSV designed to target the M2-1 protein
Ferla, Salvatore; Manganaro, Roberto; Benato, Sara; Paulissen, Jasmine; Neyts, Johan; Jochmans, Dirk; Brancale, Andrea; Bassetto, Marcella
Bioorganic & Medicinal Chemistry (2020115401 doi
 
Novel class of benzimidazole-thiazole hybrids: The privileged scaffolds of potent anti-inflammatory activity with dual inhibition of cyclooxygenase and 15-lipoxygenase enzymes
Maghraby, Mohammed T. E.; Abou-Ghadir, Ola M. F.; Abdel-Moty, Samia G.; Ali, Asmaa Y.; Salem, Ola I. A.
Bioorganic & Medicinal Chemistry (2020115403 doi
 
Ligand-Based Design of GLUT Inhibitors as Potential Antitumor Agents
Almahmoud, Suliman; Jin, Wei; Geng, Liying; Wang, Jing; Wang, Xiaofang; Vennerstrom, Jonathan L.; Zhong, Haizhen A.
Bioorganic & Medicinal Chemistry (2020115395 doi
 
Synthesis, biological evaluation and molecular modeling study of [1,2,4]-Triazolo[4,3-c]quinazolines: New class of EGFR-TK inhibitors
Ewes, Wafaa A.; Elmorsy, Mohammad A.; El-Messery, Shahenda M.; Nasr, Magda N. A.
Bioorganic & Medicinal Chemistry (2020115373 doi
 
New Thiopyrimidine-Benzenesulfonamide Conjugates as Selective Carbonic Anhydrase II Inhibitors: Synthesis, in vitro Biological Evaluation, and Molecular Docking Studies
Abdel-Mohsen, Heba T.; El Kerdawy, Ahmed M.; Omar, Mohamed A.; Berrino, Emanuela; Abdelsamie, Ahmed S.; El Diwani, Hoda I.; Supuran, Claudiu T.
Bioorganic & Medicinal Chemistry (2020115329 doi
 
VEGFR-2 inhibiting effect and molecular modeling of newly synthesized coumarin derivatives as anti-breast cancer agents
Ahmed, Eman Y.; Abdel Latif, Nehad A.; El-Mansy, Mohamed F.; Elserwy, Weam S.; Abdelhafez, Omaima M.
Bioorganic & Medicinal Chemistry (2020115328 doi
 
Design, synthesis and evaluation of novel indirubin-based N-hydroxybenzamides, N-hydroxypropenamides and N-hydroxyheptanamides as histone deacetylase inhibitors and antitumor agents
Anh, Duong Tien; Hai, Pham-The; Dung, Do Thi Mai; Dung, Phan Thi Phuong; Huong, Le-Thi-Thu; Park, Eun Jae; Jun, Hye Won; Kang, Jong Soon; Kwon, Joo-Hee; Tung, Truong Thanh; Han, Sang-Bae; Nam, Nguyen-Hai
Bioorganic & Medicinal Chemistry Letters 30 (22) (2020127537 doi
 
Identification of Free Fatty Acid Receptor 2 Agonists Using Virtual Screening
Fells, James I.; Ai, Xi; Weinglass, Adam; Feng, Wen; Lei, Ying; Finley, Michael; Hoveyda, Hamid R.; Fraser, Graeme L.; Machacek, Michelle
Bioorganic & Medicinal Chemistry Letters (2020127460 doi
 
Design and synthesis of peptidic partial agonists of human neuromedin U receptor 1 with enhanced serum stability
Takayama, Kentaro; Mori, Kenji; Asari, Tomo; Sohma, Yuko; Nomura, Erina; Sasaki, Yu; Taguchi, Akihiro; Taniguchi, Atsuhiko; Miyazato, Mikiya; Minamino, Naoto; Kangawa, Kenji; Hayashi, Yoshio
Bioorganic & Medicinal Chemistry Letters (2020127436 doi
 
N-Sulfonyl Dipeptide Nitriles as Inhibitors of Human Cathepsin S: In silico Design, Synthesis and Biochemical Characterization
Lemke, Carina; Cianni, Lorenzo; Feldmann, Christian; Gilberg, Erik; Yin, Jiafei; dos Reis Rocho, Fernanda; de Vita, Daniela; Bartz, Ulrike; Bajorath, Jürgen; Montanari, Carlos A.; Gütschow, Michael
Bioorganic & Medicinal Chemistry Letters (2020127420 doi
 
Structure-guided optimization of a novel class of ASK1 inhibitors with increased sp3 character and an exquisite selectivity profile
Bigi-Botterill, Simone V.; Ivetac, Anthony; Bradshaw, Erica L.; Cole, Derek; Dougan, Douglas R.; Ermolieff, Jacques; Halkowycz, Petro; Johnson, Ben; McBride, Christopher; Pickens, Jason; Sabat, Mark; Swann, Steven
Bioorganic & Medicinal Chemistry Letters (2020127405 doi
 
Discovery of attenuation effect of orexin 1 receptor to aversion of nalfurafine: Synthesis and evaluation of D-nor-nalfurafine derivatives and analyses of the three active conformations of nalfurafine
Nagumo, Yasuyuki; Katoh, Koki; Iio, Keita; Saitoh, Tsuyoshi; Kutsumura, Noriki; Yamamoto, Naoshi; Ishikawa, Yukiko; Irukayama-Tomobe, Yoko; Ogawa, Yoshihiro; Baba, Takeshi; Tanimura, Ryuji; Yanagisawa, Masashi; Nagase, Hiroshi
Bioorganic & Medicinal Chemistry Letters (2020127360 doi
 
Quinazoline Based HSP90 Inhibitors: Synthesis, Modeling Study and ADME Calculations Towards Breast Cancer Targeting
El-Shafey, Hamed W.; M.Gomaa, Rania; El-Messery, Shahenda M.; E.Goda, Fatma
Bioorganic & Medicinal Chemistry Letters (2020127281 doi
 
An efficient synthetic approach toward a sporadic heterocyclic scaffold: 1,3-Oxathiol-2-ylidenes; alkaline phosphatase inhibition and molecular docking studies
Saeed, Aamer; Khurshid, Asma; Shabir, Ghulam; Mahmood, Abid; Zaib, Sumera; Iqbal, Jamshed
Bioorganic & Medicinal Chemistry Letters (2020127238 doi
 
New 8-amino-1,2,4-triazolo[4,3-a]pyrazin-3-one derivatives. Evaluation of different moieties on the 6-aryl ring to obtain potent and selective human A2A adenosine receptor antagonists
Falsini, Matteo; Ceni, Costanza; Catarzi, Daniela; Varano, Flavia; Dal Ben, Diego; Marucci, Gabriella; Buccioni, Michela; Martí Navia, Aleix; Volpini, Rosaria; Colotta, Vittoria
Bioorganic & Medicinal Chemistry Letters (2020127126 doi
 
Study on structure-activity relationship of vitamin K derivatives: conversion of the naphthoquinone part into another aromatic ring and evaluation of their neuronal differentiation-inducing activity
Yoshimura, Hiroshi; Hirota, Yoshihisa; Soda, Seiya; Okazeri, Mayu; Takagi, Yuta; Takeuchi, Atsuko; Tode, Chisato; Kamao, Maya; Osakabe, Naomi; Suhara, Yoshitomo
Bioorganic & Medicinal Chemistry Letters (2020127059 doi
 
A Novel Series of Cysteine-Dependent, Allosteric Inverse Agonists of the Nuclear Receptor RORγt
Jiang, Xin; Dulubova, Irina; Reisman, Scott A.; Hotema, Martha; Lee, Chun-Yue I.; Liu, Liping; McCauley, Lyndsey; Trevino, Isaac; Ferguson, Deborah A.; Eken, Yigitcan; Wilson, Angela K.; Christian Wigley, W.; Visnick, Melean
Bioorganic & Medicinal Chemistry Letters (2020126967 doi
 
Insights into the synergistic mechanism of target resistance: A case study of N. lugens RDL-GABA receptors and fipronil
Li, Ting; Zhou, Cong; Zheng, Nan; Yang, Hongbin; Kuang, Guanglin; Shao, Xusheng; Li, Zhong; Cheng, Jiagao
Biophysical Chemistry (2020106426 doi
 
Gallotannins are uncompetitive inhibitors of pancreatic lipase activity
Moreno-Córdova, Elena N.; Arvizu-Flores, Aldo A.; Valenzuela-Soto, Elisa M.; García-Orozco, Karina D.; Wall-Medrano, Abraham; Alvarez-Parrilla, Emilio; Ayala-Zavala, J. Fernando; Domínguez-Avila, J. Abraham; González-Aguilar, Gustavo A.
Biophysical Chemistry (2020106409 doi
 
Physiological and morphological responses and tolerance mechanisms of Isochrysis galbana to Cr(VI) stress
Jin, Meng; Xiao, Xinfeng; Qin, Liguo; Geng, Weiwei; Gao, Yu; Li, Lin; Xue, Jianliang
Bioresource Technology (2020122860 doi
 
In vitro and in silico antioxidant and antiproliferative activity of rhizospheric fungus Talaromyces purpureogenus isolate-ABRF2
Sahu, Mahendra Kumar; Kaushik, Komal; Das, Amitava; Jha, Harit
Bioresources and Bioprocessing 7 (1) (202014 doi
 
Docking Simulation and Sandwich Assay for Aptamer-Based Botulinum Neurotoxin Type C Detection
Oh, In-Hwan; Park, Dae-Young; Cha, Ji-Man; Shin, Woo-Ri; Ahn, Ji-Young; Kim, Yang-Hoon; Kim, Ji H.; Kim, Sun C.; Cho, Byung-Kwan
Biosensors 10 (8) (2020doi
 
High-performance FRET biosensors for single-cell and in vivo lead detection
Yang, De-Ming; Fu, Tsai-Feng; Lin, Choun-Sea; Chiu, Tai-Yu; Huang, Chien-Chang; Huang, Hsin-Yi; Chung, Min-Wen; Lin, Yu-Syuan; Manurung, Robeth Viktoria; Nguyen, Phan Nguyen Nhi; Chang, Yu-Fen
Biosensors and Bioelectronics 168 (2020112571 doi
 
Biochemical characterization and structural insights into the high substrate affinity of a dimeric and Ca2+ independent Bacillus subtilis α-amylase
Salem, Karima; Elgharbi, Fatma; Ben Hlima, Hajer; Perduca, Massimiliano; Sayari, Adel; Hmida-Sayari, Aïda
Biotechnology Progress n/a (n/a) (2020e2964 doi
 
Biochemical characterization and structural insights into the high substrate affinity of a dimeric and Ca2+ independent Bacillus subtilis α-amylase
Salem, Karima; Elgharbi, Fatma; Hlima, Hajer Ben; Perduca, Massimiliano; Sayari, Adel; Hmida-Sayari, Aïda
Biotechnology Progress n/a (n/a) (2020e2964 doi
 
Impact of enzymatic reduction on bivalent bispecific antibody fragmentation and loss of product purity upon reoxidation
Swope, Nicole; Keen Chung, Wai; Cao, Mingyan; Motabar, Dana; Liu, Dengfeng; Ahuja, Sanjeev; Handlogten, Michael
Biotechnology and Bioengineering n/a (n/a) (2020doi
 
Platelet glycoprotein VI promotes metastasis through interaction with cancer cell-derived Galectin-3
Mammadova-Bach, Elmina; Gil-Pulido, Jesus; Sarukhanyan, Edita; Burkard, Philipp; Shityakov, Sergey; Schonhart, Charlotte; Stegner, David; Remer, Katharina; Nurden, Paquita; Nurden, Alan T.; Dandekar, Thomas; Nehez, Laszlo; Dank, Magdolna; Braun, Attila; Mezzano, Diego; Abrams, Scott I.; Nieswandt, Bernhard
Blood (2020doi
 
Gilteritinib is a clinically active FLT3 inhibitor with broad activity against FLT3 kinase domain mutations
Tarver, Theodore C.; Hill, Jason E.; Rahmat, Leena; Perl, Alexander E.; Bahceci, Erkut; Mori, Kenichi; Smith, Catherine C.
Blood Advances 4 (3) (2020514-524 doi
 
Different molecular enumeration influences in deep learning: an example using aqueous solubility
Chen, Jen-Hao; Tseng, Yufeng Jane
Briefings in Bioinformatics (2020doi
 
Improving structure-based virtual screening performance via learning from scoring function components
Xiong, Guo-Li; Ye, Wen-Ling; Shen, Chao; Lu, Ai-Ping; Hou, Ting-Jun; Cao, Dong-Sheng
Briefings in Bioinformatics (2020doi
 
Can machine learning consistently improve the scoring power of classical scoring functions? Insights into the role of machine learning in scoring functions
Shen, Chao; Hu, Ye; Wang, Zhe; Zhang, Xujun; Zhong, Haiyang; Wang, Gaoang; Yao, Xiaojun; Xu, Lei; Cao, Dongsheng; Hou, Tingjun
Briefings in Bioinformatics (2020doi
 
Current development of integrated web servers for preclinical safety and pharmacokinetics assessments in drug development
Hsiao, Yi; Su, Bo-Han; Tseng, Yufeng J.
Briefings in Bioinformatics (2020doi
 
A systematic molecular and pharmacologic evaluation of AKT inhibitors reveals new insight into their biological activity
Kostaras, Eleftherios; Kaserer, Teresa; Lazaro, Glorianne; Heuss, Sara Farrah; Hussain, Aasia; Casado, Pedro; Hayes, Angela; Yandim, Cihangir; Palaskas, Nicolaos; Yu, Yi; Schwartz, Brian; Raynaud, Florence; Chung, Yuen-Li; Cutillas, Pedro R.; Vivanco, Igor
British Journal of Cancer (2020doi
 
Open-channel blocking action of volatile anesthetics desflurane and sevoflurane on human voltage-gated Kv1.5 channel
Fukushima, Yutaka; Kojima, Akiko; Mi, Xinya; Ding, Wei-Guang; Kitagawa, Hirotoshi; Matsuura, Hiroshi
British Journal of Pharmacology n/a (n/a) (2020doi
 
Identification of endogenous 1-aminopyrene as a novel mediator of progressive chronic kidney disease via aryl hydrocarbon receptor activation
Miao, Hua; Cao, Gang; Wu, Xia-Qing; Chen, Yuan-Yuan; Chen, Dan-Qian; Chen, Lin; Vaziri, Nosratola D.; Feng, Ya-Long; Su, Wei; Gao, Yi; Zhuang, Shougang; Yu, Xiao-Yong; Zhang, Li; Guo, Yan; Zhao, Ying-Yong
British Journal of Pharmacology n/a (n/a) (2020doi
 
Ab initio fragment molecular orbital-based molecular dynamics (FMO-MD) simulations of (NH3)32 cluster: effects of electron correlation
Ninomiya, Moeko; Doi, Hideo; Matsumoto, Yoshiteru; Mochizuki, Yuji; Komeiji, Yuto
Bulletin of the Chemical Society of Japan (2020doi
 
The Serendipitous Discovery of a Rose Odorant
Hauser, Nicole; Kraft, Philip; Carreira, Erick M.
CHIMIA International Journal for Chemistry 74 (2020247-251 doi
 
Assessing the Feasibility and Stability of Uracil Base Flipping in RNA-Small Molecule Complexes Using Molecular Dynamics Simulations
Hagler, Lauren D.; Bonson, Sarah E.; Kocheril, Philip A.; Zimmerman, Steven C. C.
Canadian Journal of Chemistry (2020doi
 
Downregulation of SNRPG induces cell cycle arrest and  sensitizes human glioblastoma cells to temozolomide by
Lan, Yulong; Lou, Jiacheng; Hu, Jiliang; Yu, Zhikuan; Lyu, Wen; Zhang, Bo
Cancer Biol Med (2020doi
 
Metabolism and pharmacokinetics characterization of metarrestin in multiple species
Padilha, Elias C.; Shah, Pranav; Wang, Amy Q.; Singleton, Marc D.; Hughes, Emma A.; Li, Dandan; Rice, Kelly A.; Konrath, Kylie M.; Patnaik, Samarjit; Marugan, Juan; Rudloff, Udo; Xu, Xin
Cancer Chemotherapy and Pharmacology (2020doi
 
Combined Methylome and Transcriptome Analyses Reveals Potential Therapeutic Targets for EGFR Wild Type Lung Cancers with Low PD-L1 Expression
Hu, Weilei; Wang, Guosheng; Yarmus, Lonny B.; Wan, Yuan
Cancers 12 (9) (2020doi
 
Focal drug administration via heparin-containing cryogel microcarriers reduces cancer growth and metastasis
Newland, Ben; Varricchio, Carmine; Körner, Yvonne; Hoppe, Franziska; Taplan, Christian; Newland, Heike; Eigel, Dimitri; Tornillo, Giusy; Pette, Dagmar; Brancale, Andrea; Welzel, Petra B.; Seib, F. Philipp; Werner, Carsten
Carbohydrate Polymers (2020116504 doi
 
Simultaneous Control of Endogenous and User-Defined Genetic Pathways Using Unique ecDHFR Pharmacological Chaperones
Ramadurgum, Prerana; Woodard, DaNae R.; Daniel, Steffi; Peng, Hui; Mallipeddi, Prema L.; Niederstrasser, Hanspeter; Mihelakis, Melina; Chau, Viet Q.; Douglas, Peter M.; Posner, Bruce A.; Hulleman, John D.
Cell Chemical Biology (2020doi
 
Repositioning liothyronine for cancer immunotherapy by blocking the interaction of immune checkpoint TIGIT/PVR
Zhou, Xiuman; Du, Jiangfeng; Wang, Hongfei; Chen, Chunxia; Jiao, Ling; Cheng, Xiangrui; Zhou, Xiaowen; Chen, Shaomeng; Gou, Shanshan; Zhao, Wenshan; Zhai, Wenjie; Chen, Junhui; Gao, Yanfeng
Cell Communication and Signaling 18 (1) (2020142 doi
 
A tumor-specific modulation of heterogeneous ribonucleoprotein A0 promotes excessive mitosis and growth in colorectal cancer cells
Konishi, Hiroaki; Fujiya, Mikihiro; Kashima, Shin; Sakatani, Aki; Dokoshi, Tatsuya; Ando, Katsuyoshi; Ueno, Nobuhiro; Iwama, Takuya; Moriichi, Kentaro; Tanaka, Hiroki; Okumura, Toshikatsu
Cell Death & Disease 11 (4) (2020245 doi
 
TNFAIP8 regulates autophagy, cell steatosis, and promotes hepatocellular carcinoma cell proliferation
Niture, Suryakant; Gyamfi, Maxwell A.; Lin, Minghui; Chimeh, Uchechukwu; Dong, Xialan; Zheng, Weifan; Moore, John; Kumar, Deepak
Cell Death & Disease 11 (3) (2020178 doi
 
Phenotypic high-throughput screening platform identifies novel chemotypes for necroptosis inhibition
Brito, Hugo; Marques, Vanda; Afonso, Marta B.; Brown, Dean G.; Börjesson, Ulf; Selmi, Nidhal; Smith, David M.; Roberts, Ieuan O.; Fitzek, Martina; Aniceto, Natália; Guedes, Rita C.; Moreira, Rui; Rodrigues, Cecília M. P.
Cell Death Discovery 6 (1) (20206 doi
 
Structural Analysis of Rabies Virus Glycoprotein Reveals pH-Dependent Conformational Changes and Interactions with a Neutralizing Antibody
Yang, Fanli; Lin, Sheng; Ye, Fei; Yang, Jing; Qi, Jianxun; Chen, Zhujun; Lin, Xi; Wang, Jichao; Yue, Dan; Cheng, Yanwei; Chen, Zimin; Chen, Hua; You, Yu; Zhang, Zhonglin; Yang, Yu; Yang, Ming; Sun, Honglu; Li, Yuhua; Cao, Yu; Yang, Shengyong; Wei, Yuquan; Gao, George F.; Lu, Guangwen
Cell Host & Microbe (2020doi
 
Structural and Mechanistic Regulation of the Pro-degenerative NAD Hydrolase SARM1
Bratkowski, Matthew; Xie, Tian; Thayer, Desiree A.; Lad, Shradha; Mathur, Prakhyat; Yang, Yu-San; Danko, Gregory; Burdett, Thomas C.; Danao, Jean; Cantor, Aaron; Kozak, Jennifer A.; Brown, Sean P.; Bai, Xiaochen; Sambashivan, Shilpa
Cell Reports 32 (5) (2020107999 doi
 
Landscape of Non-canonical Cysteines in Human VH Repertoire Revealed by Immunogenetic Analysis
Prabakaran, Ponraj; Chowdhury, Partha S.
Cell Reports 31 (13) (2020107831 doi
 
Identification of a G-Protein-Independent Activator of GIRK Channels
Zhao, Yulin; Ung, Peter Man-Un; Zahoránszky-Kőhalmi, Gergely; Zakharov, Alexey V.; Martinez, Natalia J.; Simeonov, Anton; Glaaser, Ian W.; Rai, Ganesha; Schlessinger, Avner; Marugan, Juan J.; Slesinger, Paul A.
Cell Reports 31 (11) (2020107770 doi
 
A Novel Small-Molecule Inhibitor of Endosomal TLRs Reduces Inflammation and Alleviates Autoimmune Disease Symptoms in Murine Models
Patra, Mahesh C.; Achek, Asma; Kim, Gi-Young; Panneerselvam, Suresh; Shin, Hyeon-Jun; Baek, Wook-Yong; Lee, Wang H.; Sung, June; Jeong, Uisuk; Cho, Eun-Young; Kim, Wook; Kim, Eunha; Suh, Chang-Hee; Choi, Sangdun
Cells 9 (7) (2020doi
 
Charcot-Marie-Tooth Type 2B: A New Phenotype Associated with a Novel RAB7A Mutation and Inhibited EGFR Degradation
Saveri, Paola; De Luca, Maria; Nisi, Veronica; Pisciotta, Chiara; Romano, Roberta; Piscosquito, Giuseppe; Reilly, M. Mary; Polke, M. James; Cavallaro, Tiziana; Fabrizi, M. Gian; Fossa, Paola; Cichero, Elena; Lombardi, Raffaella; Lauria, Giuseppe; Magri, Stefania; Taroni, Franco; Pareyson, Davide; Bucci, Cecilia
Cells 9 (4) (2020doi
 
Discovery of 3,5-Dimethylpyridin-4(1H)-one Derivatives as Activators of  AMP-Activated Protein Kinase (AMPK)
Kuramoto, Kazuyuki; Sawada, Yuki; Ishibashi, Naoki; Yamada, Tomohiro; Nagashima, Takayuki; Shin, Takashi
Chem. Pharm. Bull. 68 (202077-90 doi
 
Riboflavin Is Directly Involved in the N-Dealkylation Catalyzed by Bacterial  Cytochrome P450 Monooxygenases
Zhang, Chengchang; Lu, Meiling; Lin, Lin; Huang, Zhangjian; Zhang, Rongguang; Wu, Xuri; Chen, Yijun
ChemBioChem n/a (n/a) (2020doi
 
A modified Arrhenius approach to thermodynamically study regioselectivity in Cytochrome P450 catalyzed substrate conversion
Luirink, Rosa A.; Verkade-Vreeker, Marlies C. A.; Commandeur, Jan N. M.; Geerke, Daan
ChemBioChem n/a (n/a) (2020doi
 
Identification of 1-phenyl-4-cyano-5-aminopyrazoles as novel ecdysone agonists by virtual screening, structural optimization, and biological evaluations
Hu, Xueping; Ma, Xiaojuan; Cui, Jialin; Liu, Haishan; Zhu, Bin; Xie, Jin; Liang, Pei; Zhang, Li
Chemical Biology & Drug Design n/a (n/a) (2020doi
 
Structure-Based Non-Nucleoside Inhibitor Design: Developing Inhibitors that Are Effective Against Resistant Mutants
Smith, Steven J.; Pauly, Gary T.; Hewlett, Katharine; Schneider, Joel P.; Hughes, Stephen H.
Chemical Biology & Drug Design n/a (n/a) (2020doi
 
Applications of machine learning methods for the discovery of NDM-1 inhibitors
Shi, Cheng; Dong, Fanyi; Zhao, Guiling; Zhu, Ning; Lao, Xingzhen; Zheng, Heng
Chemical Biology & Drug Design n/a (n/a) (2020doi
 
Water envelope has a critical impact on the design of protein–protein interaction inhibitors
Ratkova, Ekaterina L.; Dawidowski, Maciej; Napolitano, Valeria; Dubin, Grzegorz; Fino, Roberto; Ostertag, Michael S.; Sattler, Michael; Popowicz, Grzegorz; Tetko, Igor V.
Chemical Communications (2020doi
 
Synthesis, in vitro alpha glucosidase, urease activities and molecular docking study of bis-indole bearing Schiff base analogs
Uddin, Imad; Ullah, Hayat; Bibi, Attiya; Taha, Muhammad; Khan, Fahad; Rahim, Fazal; Wadood, Abdul; Ahmad, Nisar; Khan, Aftab Ahmad; Ahamd, Fawad; Rehman, Zia Ur; Khan, Khalid Mohammad
Chemical Data Collections (2020100396 doi
 
Engineered Saccharomyces cerevisiae for the De Novo Synthesis of the Aroma Compound Longifolene
ul Hassan, Jalees; Kaleem, Imdaad; Rasool, Aamir; Xu, Ke; Adnan Tahir, Rana; Lv, Bo; Li, Chun
Chemical Engineering Science (2020115799 doi
 
Machine learning prediction of inter-fragment interaction energies between ligand and amino-acid residues on the fragment molecular orbital calculations for Janus kinase
Tokutomi, Shusuke; Shimamura, Kohei; Fukuzawa, Kaori; Tanaka, Shigenori
Chemical Physics Letters (2020137883 doi
 
Probing Host-Guest Inclusion Complexes of Ambroxol Hydrochloride with α- & β-Cyclodextrins by Physicochemical Contrivance Subsequently Optimized by Molecular Modeling Simulations
Roy, Niloy; Bomzan, Pranish; Nath Roy, Mahendra
Chemical Physics Letters (2020137372 doi
 
Molecular dynamics and in vitro quantification of safrole DNA adducts reveal DNA adduct persistence due to limited DNA distortion resulting in inefficient repair
Yang, Shuo; Liu, Jakob D. H.; Diem, Matthias; Wesseling, Sebastiaan; Vervoort, Jacques; Oostenbrink, Chris; Rietjens, Ivonne Magdalena Catharina Maria
Chemical Research in Toxicology (2020doi
 
GLORYx: Prediction of the Metabolites Resulting from Phase 1 and Phase 2 Biotransformations of Xenobiotics
de Bruyn Kops, Christina; Šícho, Martin; Mazzolari, Angelica; Kirchmair, Johannes
Chemical Research in Toxicology (2020doi
 
Interactions of Perfluorooctanesulfonate and 6:2 Chlorinated Polyfluorinated Ether Sulfonate with Human Serum Albumin: A Comparative Study
Sheng, Nan; Wang, Jinghua; Guo, Yong; Wang, Jianshe; Dai, Jiayin
Chemical Research in Toxicology (2020doi
 
Risk Prediction Method for Anticholinergic Action Using Auto-quantitative Structure–Activity Relationship and Docking Study with Molecular Operating Environment
Yuyama, Materu; Ito, Takeshi; Arai, Yumiko; Kadowaki, Yuki; Iiyama, Natsumi; Keino, Ayako; Hiraoka, Yurina; Kanaya, Takayuki; Momose, Yasuyuki; Kurihara, Masaaki
Chemical and Pharmaceutical Bulletin 68 (8) (2020773-778 doi
 
Multifunctional memantine nitrate significantly protects against glutamate-induced excitotoxicity via inhibiting calcium influx and attenuating PI3K/Akt/GSK3beta pathway
Liu, Zheng; Qiu, Xiaoling; Shinghung, M. A. K.; Guo, Baojian; Hu, Shengquan; Wang, Jiajun; Luo, Fangcheng; Xu, Daping; Sun, Yewei; Zhang, Gaoxiao; Cui, Guozhen; Wang, Yuqiang; Zhang, Zaijun; Han, Yifan
Chemico-Biological Interactions (2020109020
 
Novel N-Acyl-1H-imidazole-1-carbothioamides: Design, Synthesis, Biological and Computational studies
Aziz, Hamid; Saeed, Aamer; Khan, Muhammad Aslam; Afridi, Shakeeb; Jabeen, Farukh; Rehman, Ashfaq Ur; Hashim, Muhammad
Chemistry & Biodiversity n/a (n/a) (2020doi
 
New Acetohydrazides Incorporating 2-Oxoindoline and 4-Oxoquinazoline: Synthesis and Evaluation of Cytotoxicity and Caspase Activation Activity
Nam, Nguyen-Hai; Huan, Le Cong; Anh, Duong Tien; Truong, Bui Xuan; Duc, Phan Huy; Hai, Pham-The; Duc-Anh, Lai; Huong, Le-Thi-Thu; Park, Eun Jae; Lee, Hye Jin; Kang, Jong Soon; Tran, Phuong-Thao; Oanh, Dao Thi Kim; Han, Sang-Bae; Hai, Dinh Thi Thanh
Chemistry & Biodiversity n/a (n/a) (2020doi
 
Solution conformations explain the chameleonic behaviour of macrocyclic drugs
Danelius, Emma; Poongavanam, Vasanthanathan; Peintner, Stefan; Wieske, Lianne; Erdelyi, Mate; Kihlberg, Jan
Chemistry – A European Journal n/a (n/a) (2020doi
 
The crucial role of metabolic regulation in differential hepatotoxicity induced by furanoids in Dioscorea bulbifera
Wu, Zi-Tian; Li, Zhuo-Qing; Shi, Wei; Wang, Ling-Li; Jiang, Yan; Li, Ping; Li, Hui-Jun
Chinese Journal of Natural Medicines 18 (1) (202057-69 doi
 
Development of simultaneous interaction prediction approach (SiPA) for the expansion of interaction network of traditional Chinese medicine
Rui, Mengjie; Pang, Hui; Ji, Wei; Wang, Siqi; Yu, Xuefei; Wang, Lilong; Feng, Chunlai
Chinese Medicine 15 (1) (202090 doi
 
Potential mechanism prediction of Cold-Damp Plague Formula against COVID-19 via network pharmacology analysis and molecular docking
Han, Lin; Wei, Xiu-Xiu; Zheng, Yu-Jiao; Zhang, Li-Li; Wang, Xin-Miao; Yang, Hao-Yu; Ma, Xu; Zhao, Lin-Hua; Tong, Xiao-Lin
Chinese Medicine 15 (1) (202078 doi
 
A novel COQ8A missense variant associated with a mild form of primary coenzyme Q10 deficiency type 4
Liu, Gang; Ma, Dingyuan; Li, Jiahuang; Luo, Chunyu; Sun, Yun; Zhang, Jingjing; Hu, Ping; Tang, Wenwei; Xu, Zhengfeng
Clinical Biochemistry (2020doi
 
N-Myristoyl Transferase Inhibitors with Antifungal Activity in  Quinolinequinone Series: Synthesis, In-silico Evaluation and Biological Assay
Egu, Samuel A.; Ibezim, Akachukwu; Onoabedje, Efeturi A.; Okoro, Uchechukwu C.
Communication in Physical Sciences 5 (4) (2020431-436
 
Structural, Antimicrobial and in Silico Studies of Some Schiff Bases  of Trans-paramethoxycinnamaldehyde Derivatives
Kaior, G.U.; Nwodo, N.J.; Oruma, U.S.; Ibezim, A.; Ochonogor, A.E.; Onyia, K.K.; Obasi, N.L.
Communication in Physical Sciences 5 (2020544-566
 
Synaptamide activates the adhesion GPCR GPR110 (ADGRF1) through GAIN domain binding
Huang, Bill X.; Hu, Xin; Kwon, Heung-Sun; Fu, Cheng; Lee, Ji-Won; Southall, Noel; Marugan, Juan; Kim, Hee-Yong
Communications Biology 3 (1) (2020109 doi
 
The orphan nuclear receptor Nurr1 is responsive to non-steroidal anti-inflammatory drugs
Willems, Sabine; Kilu, Whitney; Ni, Xiaomin; Chaikuad, Apirat; Knapp, Stefan; Heering, Jan; Merk, Daniel
Communications Chemistry 3 (1) (202085 doi
 
A small-molecule inhibitor of lectin-like oxidized LDL receptor-1 acts by stabilizing an inactive receptor tetramer state
Schnapp, Gisela; Neubauer, Heike; Büttner, Frank H.; Handschuh, Sandra; Lingard, Iain; Heilker, Ralf; Klinder, Klaus; Prestle, Jürgen; Walter, Rainer; Wolff, Michael; Zeeb, Markus; Debaene, Francois; Nar, Herbert; Fiegen, Dennis
Communications Chemistry 3 (1) (202075 doi
 
Repurposing approved Drugs as potential Inhibitors of 3CL-protease of SARS-CoV-2: Virtual screening and Structure Based Drug Design
Meyer-Almes, Franz-Josef
Computational Biology and Chemistry (2020107351 doi
 
Insight into the Structures of Interleukin-18 Systems
Roy, Urmi
Computational Biology and Chemistry (2020107353 doi
 
Structure-Based Virtual Screening of Dipeptidyl Peptidase 4 Inhibitors and their In vitro Analysis
Rahman, Shafiq Ur; Ali, Hafiz Saqib; Jafari, Behzad; Zaib, Sumera; Hameed, Abdul; Al-Kahraman, Yasser M. S. A.; Langer, Peter; Iqbal, Jamshed
Computational Biology and Chemistry (2020107326 doi
 
hERG-Att: Self-Attention-Based Deep Neural Network for Predicting hERG Blockers
Hyunho, Kim; Hojung, Nam
Computational Biology and Chemistry (2020107286
 
Theoretical Study of Copper binding to GHK peptide
Alshammari, Nadiyah; Platts, James A.
Computational Biology and Chemistry (2020107265 doi
 
Computational Investigation of the Interaction of Anti-Influenza Drugs with CoVID-19 Protein
Adebambo, Kassim F.
Computational Molecular Bioscience 10 (202045-60 doi
 
Structural Insights into the mechanism of RNA recognition by the N-terminal RNA-binding domain of the SARS-CoV-2 nucleocapsid phosphoprotein
Khan, Abbas; Tahir Khan, Muhammad; Saleem, Shoaib; Junaid, Muhammad; Ali, Arif; Shujait Ali, Syed; Khan, Mazhar; Wei, Dong-Qing
Computational and Structural Biotechnology Journal (2020doi
 
Molecular modelling analysis of T219A mutant Envelop protein revealed novel virulence enhancing factors in Dengue virus isolated from Kerala state, India
Kumar, Y. Nanda; Jeyakodi, G.; Kumar, N. Pradeep; Gunasekaran, K.; Jambulingam, P.
Computer Methods and Programs in Biomedicine (2020105481 doi
 
Repurposing of Auranofin Against Bacterial Infections: An In-silico and In-vitro Study
Sharma, Nidhi; Singh, Arti; Sharma, Ruchika; Kumar, Anoop
Current Computer-Aided Drug Design 16 (20201-15 doi
 
Molecular docking and in-vitro analysis of Fagonia cretica and Berberis lyceum extract against Brucella melitensis
Muhammad, Ijaz; Niaz, Sadaf; Gul, E. Nayab; Hussain, Anwar; Ahmad, Saghir; Rahman, Noor; Khan, Haroon; Ali, Abid
Current computer-aided drug design (2020doi
 
d-orbital energy levels in planar [MIIF4]2−, [MII(NH3)4]2+ and [MII(CN)4]2− complexes: the nature of M–L π bonding and the implications for ligand field theory
Deeth, Robert J.
Dalton Transactions (2020doi
 
Molecular characterization and expression analysis of the chicken-type and goose-type lysozymes from totoaba (Totoaba macdonaldi)
Moreno-Córdova, Elena N.; Islas-Osuna, María A.; Contreras-Vergara, Carmen A.; López-Zavala, Alonso A.; Ruiz-Bustos, Eduardo; Reséndiz-Sandoval, Mónica G.; Castillo-Yañez, Francisco J.; Criscitiello, Michael F.; Arvizu-Flores, Aldo A.
Developmental & Comparative Immunology (2020103807 doi
 
Selenium overexposure induces insulin resistance: In silico study
Behar, Ammaria; Medjati, Nouria Dennouni; Harek, Yahia; Dali- Sahi, Majda; Belhadj, Moussa; Zahra Meziane, Fatima
Diabetes & Metabolic Syndrome: Clinical Research & Reviews (2020doi
 
Design, Synthesis and Biological Evaluation of New HDAC1 and HDAC2 Inhibitors Endowed with Ligustrazine as a Novel Cap Moiety
Al-Sanea, MM; Gotina, L; Mohamed, MFA; Grace Thomas Parambi, D; Gomaa, HAM; Mathew, B; Youssif, BGM; Alharbi, KS; Elsayed, ZM; Abdelgawad, MA; Eldehna, WM
Drug Des Devel Ther. 14 (2020497-508 doi
 
Suppression of Cisplatin-Induced Hepatic Injury in Rats Through Alarmin High-Mobility Group Box-1 Pathway by Ganoderma lucidum: Theoretical and Experimental Study
Hassan, Hanan M; Al-Wahaibi, Lamya H; Elmorsy, Mohammed A; Mahran, Yasmen F
Drug Design Development and Therapy 14 (20202335-2353 doi
 
Network Pharmacology-Based Prediction and Verification of the Active Ingredients and Potential Targets of Zuojinwan for Treating Colorectal Cancer
Huang, S; Zhang, Z; Li, W; Kong, F; Yi, P; Huang, J; Mao, D; Peng, W; Zhang, S
Drug Design, Development & Therapy 14 (20202725-2740 doi
 
Comparative Cholinesterase, α-Glucosidase  Inhibitory, Antioxidant, Molecular Docking, and Kinetic Studies on Potent Succinimide Derivatives
Ahmad, A.; Ullah, F.; Sadiq, A.; Ayaz, M.; Saeed, Jan M.; Shahid, M.; Wadood, A.; Mahmood, F.; Rashid, U.; Ullah, R.; Sahibzada, M.U.K.; Alqahtani, A.S.; Mahmood, H.M.
Drug Design, Development and Therapy 14 (20202165-2178 doi
 
Advancing computer-aided drug discovery (CADD) by big data and data-driven machine learning modeling
Zhao, Linlin; Ciallella, Heather L.; Aleksunes, Lauren M.; Zhu, Hao
Drug Discovery Today (2020doi
 
The rise of molecular simulations in fragment-based drug design (FBDD): an overview
Bissaro, Maicol; Sturlese, Mattia; Moro, Stefano
Drug Discovery Today (2020doi
 
Canagliflozin impairs blood reperfusion of ischaemic lower limb partially by inhibiting the retention and paracrine function of bone marrow derived mesenchymal stem cells
Lin, Yinuo; Nan, Jinliang; Shen, Jian; Lv, Xinhuang; Chen, Xiao; Lu, Xingmei; Zhang, Chi; Xiang, Pingping; Wang, Zhiting; Li, Zhengzheng
EBioMedicine 52 (2020102637 doi
 
In vivo and in vitro studies on inactivation of selenium containing protein- glutathione peroxidase 3 in mice nephrocytes caused by lead
Zhang, Hao; Luan, Lingyu; Bi, Mengjiao; Zhao, Lining; Yuan, Lin; Feng, Jia; Liu, Rutao
Ecotoxicology and Environmental Safety 203 (2020111008 doi
 
Toxicity assessment of Fluoranthene, Benz(a)anthracene and its mixed pollution in soil: Studies at the molecular and animal levels
Sun, Kailun; Song, Yan; Liu, Zhi; Jing, Mingyang; Wan, Jingqiang; Tang, Jingchun; Liu, Rutao
Ecotoxicology and Environmental Safety 202 (2020110864 doi
 
The AHR1-ARNT1 dimerization pair is a major regulator of the response to natural ligands, but not to TCDD, in the chicken
Koh, Dong-Hee; Hwang, Ji-Hee; Park, Jae-Gon; Song, Woo-Seon; Iwata, Hisato; Kim, Eun-Young
Ecotoxicology and Environmental Safety 201 (2020110835 doi
 
In vitro toxicity and molecular interacting mechanisms of chloroacetic acid to catalase
Wang, Jing; Zhang, Hongfa; Zheng, Xiaolin; Liu, Rutao; Zong, Wansong
Ecotoxicology and Environmental Safety 189 (2020109981 doi
 
Investigating the OECD database of per- and polyfluoroalkyl substances – chemical variation and applicability of current fate models
Chelcea, Ioana C.; Ahrens, Lutz; Örn, Stefan; Mucs, Daniel; Andersson, Patrik L.
Environmental Chemistry (2020doi
 
Enantioselectivity in transplacental transfer of perfluoro-1-methylheptanesulfonate (1m-PFOS): Human biomonitoring and in silico study
Zhao, Lu; Chen, Fangfang; Yin, Shanshan; Xie, Jingqian; Aamir, Muhammad; Liu, Shuren; Liu, Weiping
Environmental Pollution 261 (2020114136 doi
 
Tris(1,3-dichloro-2-propyl) Phosphate reduces lifespan via activation of an unconventional Insulin/Insulin-like Growth Factor-1 Signaling Pathway
Wang, Chen; Chen, Haibo; Li, Hui; Zhang, Yunchao; Ren, Luyao; Chen, Chao; Wang, Xiaoli; Yu, Jun; Li, Zongrui; Liu, Yongdi
Environmental Science & Technology (2020doi
 
Studies of Emission Processes of Polymer Additives into Water using Quartz Crystal Microbalance – a Case Study on Organophosphate Esters
Xiao, Linhong; Zheng, Ziye; Irgum, Knut; Andersson, Patrik L.
Environmental Science & Technology (2020doi
 
Systematic Degradation Mechanism and Pathways Analysis of the Immobilized Bacteria: Permeability and Biodegradation, Kinetic and Molecular Simulation
Fu, Xinge; Wang, Huajun; Bai, Yu; Xue, Jianliang; Gao, Yu; Hu, Shugang; Wu, Tongtong; Sun, Jingkuan
Environmental Science and Ecotechnology (2020100028 doi
 
Anthracene-induced DNA damage and oxidative stress: a combined study at molecular and cellular levels
Sun, Kailun; Song, Yan; Zong, Wansong; Tang, Jingchun; Liu, Rutao
Environmental Science and Pollution Research (2020doi
 
Influence of metallic species for efficient photocatalytic water disinfection: bactericidal mechanism of in vitro results using docking simulation
Iftikhar, Aaima; Khan, Muhammad Saqib; Rashid, Umer; Mahmood, Qaisar; Zafar, Habiba; Bilal, Muhammad; Riaz, Nadia
Environmental Science and Pollution Research (2020doi
 
γ-Glutamyltranspeptidase from Bacillus amyloliquefaciens: transpeptidation activity enhancement and L-theanine production
Li, Zelong; Zhu, Runtao; Liu, Yongqi; Li, Jiaqi; Gao, Haofeng; Hu, Nan
Enzyme and Microbial Technology (2020109644 doi
 
A severe case of status dystonicus caused by a de novo KMT2B missense mutation
Nakamura, Sadao; Chinen, Yasutsugu; Satou, Kazuhito; Tokashiki, Takashi; Kumada, Satoko; Yanagi, Kumiko; Kaname, Tadashi; Naritomi, Kenji; Nakanishi, Koichi
European Journal of Medical Genetics (2020104057 doi
 
Preparation and mechanistic studies of 2-substituted Bisthiazolidines by imine exchange
Martínez, Veronica; Villamil, Valentina; Duarte, Diego; Saiz, Cecilia; Davyt, Danilo; Fontana, Carolina; Veiga, Nicolás; Mahler, Graciela
European Journal of Organic Chemistry n/a (n/a) (2020doi
 
Permuted 2,4-thiazolidinedione (TZD) analogs as GLUT inhibitors and their in-vitro evaluation in leukemic cells
Tilekar, Kalpana; Upadhyay, Neha; Schweipert, Markus; Hess, Jessica D.; Macias, Lucasantiago Henze; Mrowka, Piotr; Meyer-Almes, Franz-Josef; Aguilera, Renato J.; Iancu, Cristina V.; Choe, Jun-yong; Ramaa, C. S.
European Journal of Pharmaceutical Sciences (2020105512 doi
 
Identification of novel Epac2 antagonists through in silico and in vitro analyses
Qureshi, Urooj; Khan, M. Israr; Ashraf, Sajda; Hameed, Abdul; Hafizur, Rahman M.; Rafique, Rafaila; Khan, Khalid Mohammed; Ul-Haq, Zaheer
European Journal of Pharmaceutical Sciences (2020105492 doi
 
Design and Synthesis of New Drugs Inhibitors of Candida albicans Hyphae and Biofilm Formation by Upregulating the Expression of TUP1 Transcription Repressor Gene
Hamdy, Rania; Soliman, Sameh S. M.; Alsaadi, Abrar I.; Fayed, Bahgat; Hamoda, Alshaima; Elseginy, Samia A.; Husseiny, Mohamed I.; Ibrahim, Ashraf S.
European Journal of Pharmaceutical Sciences (2020105327 doi
 
Discovery of a novel small molecule PT109 with multi-targeted effects against Alzheimer's disease in vitro and in vivo
Chen, Qiuhe; Tu, Yalin; Mak, Shinghung; Chen, Jingkao; Lu, Junfeng; Chen, Chen; Yang, Xiaohong; Wang, Shengnan; Wen, Shijun; Ma, Shanshan; Li, Mingtao; Han, Yifan; Wah-Keung Tism, Karl; Pi, Rongbiao
European Journal of Pharmacology (2020173361 doi
 
Jujuboside B promotes the death of acute leukemia cell in a RIPK1/RIPK3/MLKL pathway-dependent manner
Jia, Miao-Miao; Li, Yue-Qi; Xu, Ke-Qian; Zhang, Yi-Yue; Tan, Shi-Ming; Zhang, Qin; Peng, Jun; Luo, Xiu-Ju
European Journal of Pharmacology 876 (2020173041 doi
 
Arctiin protects rat heart against ischemia/reperfusion injury via a mechanism involving reduction of necroptosis
Chen, Heng; Tang, Li-Jing; Tu, Hua; Zhou, Yuan-Jing; Li, Nian-Sheng; Luo, Xiu-Ju; Peng, Jun
European Journal of Pharmacology 875 (2020173053 doi
 
6-Methoxyflavanone abates cisplatin-induced neuropathic pain apropos anti-inflammatory mechanisms: A behavioral and molecular simulation study
Akbar, Shehla; Subhan, Fazal; Shahid, Muhammad; Wadood, Abdul; Shahbaz, Naila; Farooq, Umar; Ayaz, Muhammad; Raziq, Naila
European Journal of Pharmacology 872 (2020172972 doi
 
Discovery of a novel niacin-lipoic acid dimer N2L attenuating atherosclerosis and dyslipidemia with non-flushing effects
Jiang, Yiming; Jin, Minghua; Chen, Jingkao; Yan, Jinwu; Liu, Peiqing; Yao, Meicun; Cai, Weibin; Pi, Rongbiao
European Journal of Pharmacology 868 (2020172871 doi
 
A novel orexin antagonist from  a natural plant was discovered using zebrafish behavioural analysis
Yamanaka, M.; Iwata, H.; Masuda, K.; Araki, M.; Okuno, Y.; Okamura, M.; Koiwa, J.; Tanaka, T.
European Review for Medical and Pharmacological Sciences 24 (20205127-5139
 
The potential of Allium sativum and Cannabis sativa extracts for anti-tick activities against Rhipicephalus (Boophilus) microplus
Nasreen, Nasreen; Niaz, Sadaf; Khan, Adil; Zaman, Muhammad Arfan; Ayaz, Sultan; Naeem, Huma; Khan, Nasrullah; Elgorban, Abdallah M.
Experimental and Applied Acarology (2020doi
 
Small molecule glucagon receptor antagonists: an updated patent review (2015–2019)
Cheng, Chen; Jabri, Salman; Taoka, Brandon M.; Sinz, Christopher J.
Expert Opinion on Therapeutic Patents (20201-18 doi
 
Acylphloroglucinol and tocotrienol derivatives from the fruits of Garcinia paucinervis
Tan, Xue; Zhong, Fangfang; Teng, Hongli; Li, Qingqing; Li, Yitong; Mei, Zhinan; Chen, Yu; Yang, Guangzhong
Fitoterapia (2020104688 doi
 
Kinetic, spectroscopic, and molecular docking studies on the inhibition of membrane-bound polyphenol oxidase from Granny Smith apples (Malus domestica Borkh.)
Han, Qian-Yun; Liu, Fang; Wen, Xin; Ni, Yuan-Ying
Food Chemistry (2020127928 doi
 
Acid vacuolar invertase 1 (PbrAc-Inv1) and invertase inhibitor 5 (PbrII5) were involved in sucrose hydrolysis during postharvest pear storage
Ma, Min; Wang, Li-bin; Zhang, Su-ling; Guo, Lin; Zhang, Zhen; Li, Jian; Sun, Li-qiong; Zhang, Shao-ling
Food Chemistry 320 (2020126635 doi
 
Kinetic interactions of nanocomplexes between astaxanthin esters with different molecular structures and β-lactoglobulin
Qiao, Xing; Yang, Lu; Gu, Jiayu; Cao, Yunrui; Li, Zhaojie; Xu, Jie; Xue, Changhu
Food Chemistry (2020127633 doi
 
A deep insight into mechanism for inclusion of 2R,3R-dihydromyricetin with cyclodextrins and the effect of complexation on antioxidant and lipid-lowering activities
Wu, Yanping; Xiao, Yue; Yue, Yuxi; Zhong, Kai; Zhao, Yinglan; Gao, Hong
Food Hydrocolloids 103 (2020105718 doi
 
Development of an adverse outcome pathway for cranio-facial malformations: A contribution from in silico simulations and in vitro data
Metruccio, Francesca; Palazzolo, Luca; Di Renzo, Francesca; Battistoni, Maria; Menegola, Elena; Eberini, Ivano; Moretto, Angelo
Food and Chemical Toxicology (2020111303 doi
 
Ectopic suicide inhibition of thioredoxin glutathione reductase
Silvestri, Ilaria; Lyu, Haining; Fata, Francesca; Banta, Paul R.; Mattei, Benedetta; Ippoliti, Rodolfo; Bellelli, Andrea; Pitari, Giuseppina; Ardini, Matteo; Petukhova, Valentina; Thatcher, Gregory R. J.; Petukhov, Pavel A.; Williams, David L.; Angelucci, Francesco
Free Radical Biology and Medicine 147 (2020200-211 doi
 
Sirtuin 1 Inhibiting Thiocyanates (S1th)—A New Class of Isotype Selective Inhibitors of NAD+ Dependent Lysine Deacetylases
Wössner, Nathalie; Alhalabi, Zayan; González, Jessica; Swyter, Sören; Gan, Jin; Schmidtkunz, Karin; Zhang, Lin; Vaquero, Alejandro; Ovaa, Huib; Einsle, Oliver; Sippl, Wolfgang; Jung, Manfred
Frontiers in Oncology 10 (2020657 doi
 
In silico Docking Studies of Fingolimod and S1P1 Agonists
Marciniak, Alexander; Camp, Sara M.; Garcia, Joe G. N.; Polt, Robin
Frontiers in Pharmacology 11 (2020247 doi
 
Novel Histone Deacetylase Inhibitors and HIV-1 Latency-Reversing Agents Identified by Large-Scale Virtual Screening
Divsalar, Donya Naz; Simoben, Conrad Veranso; Schonhofer, Cole; Richard, Khumoekae; Sippl, Wolfgang; Ntie-Kang, Fidele; Tietjen, Ian
Frontiers in Pharmacology 11 (2020905 doi
 
Biological Properties and Absolute Configuration of Flavanones From Calceolaria thyrsiflora Graham
Valdés, Ernesto; González, César; Díaz, Katy; Vásquez-Martínez, Yesseny; Mascayano, Carolina; Torrent, Claudia; Cabezas, Francisco; Mejias, Sophia; Montoya, Margarita; Cortez-San Martín, Marcelo; Muñoz, Marcelo A.; Joseph-Nathan, Pedro; Osorio, Mauricio; Taborga, Lautaro
Frontiers in Pharmacology 11 (20201125 doi
 
Rhein Derivative 4F Inhibits the Malignant Phenotype of Breast Cancer by Downregulating Rac1 Protein
Li, Xinxiao; Liu, Yunfeng; Zhao, Yuhua; Tian, Wei; Zhai, Lina; Pang, Huifeng; Kang, Jiankang; Hou, Huaxin; Chen, Yanhua; Li, Danrong
Frontiers in pharmacology 11 (2020754-754 doi
 
Synthesis, antidiabetic, antioxidant and anti-inflammatory activities of novel hydroxytriazenes based on sulpha drugs
Dayma, Varsha; Chopra, Jaishri; Sharma, Poonam; Dwivedi, Aparna; Tripathi, Indra P.; Bhargava, Amit; Murugesan, Vanangamudi; Goswami, Ajay K.; Baroliya, Prabhat K.
Heliyon 6 (8) (2020e04787 doi
 
Hydrophobic interactions at subsite S1′ of human dipeptidyl peptidase IV contribute significantly to the inhibitory effect of tripeptides
Araki, Mitsugu; Kanegawa, Norimasa; Iwata, Hiroaki; Sagae, Yukari; Ito, Keisuke; Masuda, Katsuyoshi; Okuno, Yasushi
Heliyon 6 (6) (2020e04227 doi
 
New thiazole, pyridine and pyrazole derivatives as antioxidant candidates: synthesis, DFT calculations and molecular docking study
Kaddouri, Yassine; Abrigach, Farid; Yousfi, El Bekaye; El Kodadi, Mohamed; Touzani, Rachid
Heliyon 6 (1) (2020e03185 doi
 
Molecular dynamics simulations of copper binding to amyloid-β Glu22 mutants
Mutter, Shaun T.; Turner, Matthew; Deeth, Robert J.; Platts, James A.
Heliyon 6 (1) (2020e03071 doi
 
Structural and molecular analyses of functional epitopes and escape mutants in Japanese encephalitis virus envelope protein domain III
Roy, Urmi
Immunologic Research (2020doi
 
Characterising the original anti-C5 function-blocking antibody, BB5.1, for species specificity, mode of action and interactions with C5
Zelek, Wioleta M.; Menzies, Georgina E.; Brancale, Andrea; Stockinger, Brigitta; Morgan, B. Paul
Immunology n/a (n/a) (2020doi
 
2,4-Dichlorophenoxy Acetic Acid as an Antidiabetic Drug: In silico, Preformulation and in vivo Approaches
Shehata, Tamer Mohamed; Khedr, Mohammed Abdou; Mohamed, Maged Elsayed
Indian Journal of Pharmaceutical Education and Research 54 (2020s79-s87 doi
 
Antidiabetic functionality of Vitex negundo L. leaves based on UHPLC-QTOF-MS/MS based bioactives profiling and molecular docking insights
Nadeem, Muhammad; Mumtaz, Muhammad Waseem; Danish, Muhammad; Rashid, Umer; Mukhtar, Hamid; Irfan, Ahmad
Industrial Crops and Products 152 (2020112445 doi
 
Appraisal of disease-modifying potential of amlodipine as an anti-arthritic agent: new indication for an old drug
Qasim, Sumera; Alamgeer; Kalsoom, Saima; Shehzad, Muhammad; Irfan, Hafiz Muhammad; Zafar, Muhammad Shoaib; Bukhari, Ishfaq Ali; Vohra, Fahim; Afzal, Sibtain
Inflammopharmacology (2020doi
 
Structural prediction and analysis of the  highly reactive alkaline phosphatase from Shewanella sp. T3-3
Shimozawa, Yuya; Aiba, Hiroshi; Nishiya, Yoshiaki
Int J Anal Bio-Sci 8 (202039-43
 
Anti-Inflammatory Potential of Green Synthesized Silver Nanoparticles of the Soft Coral Nephthea Sp. Supported by Metabolomics Analysis and Docking Studies
Abdelhafez, OH; Ali, TFS; Fahim, JR; Desoukey, SY; Ahmed, S; Behery, FA; Kamel, MS; Gulder, TAM; Abdelmohse, UR
Int. J. Nanomedicine 15 (20205345-5360 doi
 
Phylogenetic Analysis and Structural Perspectives of RNA-Dependent RNA-Polymerase Inhibition from SARs-CoV-2 with Natural Products
Khan, Abbas; Khan, Mazhar; Saleem, Shoaib; Babar, Zainib; Ali, Arif; Khan, Abdul Aziz; Sardar, Zain; Hamayun, Fahad; Ali, Syed Shujait; Wei, Dong-Qing
Interdisciplinary Sciences: Computational Life Sciences (2020doi
 
A class I histone deacetylase is implicated in the encystation of Entamoeba invadens
Lozano-Amado, Daniela; Antonio Ávila-López, Pedro; Hernández-Montes, Georgina; Briseño-Díaz, Paola; Vargas, Miguel; Lopez-Rubio, José-Juan; César Carrero, Julio; Hernández-Rivas, Rosaura
International Journal for Parasitology (2020doi
 
Elucidation of Molecular Mechanism of a Selective PPARα Modulator, Pemafibrate, through Combinational Approaches of X-ray Crystallography, Thermodynamic Analysis, and First-Principle Calculations
Kawasaki, Mayu; Kambe, Akira; Yamamoto, Yuta; Arulmozhiraja, Sundaram; Ito, Sohei; Nakagawa, Yoshimi; Tokiwa, Hiroaki; Nakano, Shogo; Shimano, Hitoshi
International Journal of Molecular Sciences 21 (1) (2020doi
 
Design, Synthesis, and Biological Evaluation of Two Series of Novel A-Ring Fused Steroidal Pyrazines as Potential Anticancer Agents
Wang, Shijun; Yuan, Xiaorong; Qian, Hao; Li, Na; Wang, Junru
International Journal of Molecular Sciences 21 (5) (2020doi
 
Discovery of Small-Molecule Activators for Glucose-6-Phosphate Dehydrogenase (G6PD) Using Machine Learning Approaches
Saddala, S. Madhu; Lennikov, Anton; Huang, Hu
International Journal of Molecular Sciences 21 (4) (2020doi
 
Recent Advances in Plant Chemical Biology of Jasmonates
Ueda, Minoru; Kaji, Takuya; Kozaki, Wataru
International Journal of Molecular Sciences 21 (3) (2020doi
 
The Impact of Natural Compounds on S-Shaped Aβ42 Fibril: From Molecular Docking to Biophysical Characterization
Muscat, Stefano; Pallante, Lorenzo; Stojceski, Filip; Danani, Andrea; Grasso, Gianvito; Deriu, A. Marco
International Journal of Molecular Sciences 21 (6) (2020doi
 
Synthesis, Anticancer Evaluation and Structure-Activity Analysis of Novel (E)- 5-(2-Arylvinyl)-1,3,4-oxadiazol-2-yl)benzenesulfonamides
Szafrański, Krzysztof; Sławiński, Jarosław; Tomorowicz, Łukasz; Kawiak, Anna
International Journal of Molecular Sciences 21 (6) (2020doi
 
Structural modification of a novel inhibitor for mycobacterium enoyl-acyl carrier protein reductase assisted by In silico structure-based drug screening
Taira, Junichi; Nagano, Toshiki; Kitamura, Mitsuru; Yamaguchi, Miho; Sakamoto, Hiroshi; Aoki, Shunsuke
International Journal of Mycobacteriology 9 (1) (202012-17 doi
 
In Silico Evaluation of Food Derived Bioactive Peptides as Inhibitors of Angiotensin Converting Enzyme (ACE)
Yousafi, Qudsia; Batool, Jannat; Khan, Muhammad Saad; Perveen, Tamsila; Sajid, Wasim; Hussain, Abrar; Mehmood, Asim; Saleem, Shahzad
International Journal of Peptide Research and Therapeutics (2020doi
 
In Silico Modeling of Crimean Congo Hemorrhagic Fever Virus Glycoprotein-N and Screening of Anti Viral Hits by Virtual Screening
Halim, Sobia Ahsan; Aziz, Sobia; Ilyas, Mohammad; Wadood, Abdul; Khan, Ajmal; Al-Harrasi, Ahmed
International Journal of Peptide Research and Therapeutics (2020doi
 
Formulation of co-amorphous systems from naproxen and naproxen sodium and in situ monitoring of physicochemical state changes during dissolution testing by Raman spectroscopy
Ueda, Hiroshi; Peter Bøtker, Johan; Edinger, Magnus; Löbmann, Korbinian; Grohganz, Holger; Müllertz, Anette; Rades, Thomas; Østergaard, Jesper
International Journal of Pharmaceutics 587 (2020119662 doi
 
Effect of sodium deoxycholate sulfate on outer membrane permeability and neutralization of bacterial lipopolysaccharides by polymyxin B formulations
Madhumanchi, Sreenu; Suedee, Roongnapa; Kaewpiboon, Sunisa; Srichana, Teerapol; Khalil, Ruqaiya; Ul-Haq, Zaheer
International Journal of Pharmaceutics 581 (2020119265 doi
 
Towards an Improved Understanding of Drug Excipient Interactions to Enable Rapid Optimization of Nanosuspension Formulations
Ferrar, Joseph A.; Sellers, Benjamin D.; Chan, Connie; Leung, Dennis H.
International Journal of Pharmaceutics (2020119094 doi
 
Identification of the Binding Interaction of Anti-tuberculous Drugs  with Human Serum Albumin: A Computational Molecular Docking, Fluorescence and Absorption Spectroscopy Study
Vallie, Sarfaraaz; Naidoo, Sivapregasen
International  Journal of Pharmaceutical Quality Assurance 11 (20201-14 doi
 
Subcellular distribution and mechanism of action of AL906, a novel and potent EGFR inhibitor rationally designed to be green fluorescent
Golabi, Nahid; Larroque, Anne-Laure; Peyrard, Lisa; Williams, Christopher; Jean-Claude, Bertrand J.
Investigational New Drugs (2020doi
 
Synthesis, structure, biological/chemosensor evaluation and molecular docking studies of aminobenzothiazole Schiff bases
Suyambulingam, Jone Kirubavathy; Karvembu, Ramasamy; Bhuvanesh, Nattamai S. P.; Enoch, Israel V. Muthu Vijayan; Selvakumar, Paulraj Mosae; Premnath, Dhanaraj; Subramanian, Chitra; Mayakrishnan, Prabakaran; Kim, Seung-Hyun; Chung, Ill-Min
Journal of Adhesion Science and Technology (20201-23 doi
 
Development of a novel thymidylate synthase (TS) inhibitor capable of up-regulating P53 expression and inhibiting angiogenesis in NSCLC
Li, Xin-yang; Wang, De-pu; Lu, Guo-qing; Liu, Kai-li; Zhang, Ting-jian; Li, Shuai; Mohamed O, Kamara; Xue, Wen-han; Qian, Xin-hua; Meng, Fan-hao
Journal of Advanced Research (2020doi
 
Whole-genome sequence of Phellinus gilvus (mulberry Sanghuang) reveals its unique medicinal values
Huo, Jinxi; Zhong, Shi; Du, Xin; Cao, Yinglong; Wang, Wenqiong; Sun, Yuqing; Tian, Yu; Zhu, Jianxun; Chen, Jine; Xuan, Lijiang; Wu, Chongming; Li, Yougui
Journal of Advanced Research (2020doi
 
Chemoproteomic profiling of cobalamin-independent methionine synthases in plant with a covalent probe
Chen, Xin; Xu, Jingyuan; Wong, Nai-Kei; Zhong, Suyun; Yang, Mengquan; Liu, Zhen; Lu, Yan; Li, Weichao; Zhou, Yiqing
Journal of Agricultural and Food Chemistry (2020doi
 
Design, synthesis and biological activity of novel heptacyclic pyrazolamide derivatives: a new candidate of dual-target insect growth regulators
biaobiao, jiang; Jin, Xiaoyu; Dong, Yawen; Guo, Bingbo; cui, li; Xi-le, Deng; Zhang, Li; Yang, Qing; Li, Yuxin; Yang, Xinling; Smagghe, Guy
Journal of Agricultural and Food Chemistry (2020doi
 
Characterization of guaiene synthases from Stellera chamaejasme L. flowers and their application in de novo production of (-)-rotundone in yeast
An, Tianyue; Li, Linsheng; Lin, Ying; Zeng, Fanqi; Lin, Pengcheng; Zi, Jiachen
Journal of Agricultural and Food Chemistry (2020doi
 
Enhanced efficacy of endonuclease inhibitor baloxavir acid against orthobunyaviruses when used in combination with ribavirin
ter Horst, Sebastiaan; Fernandez-Garcia, Yaiza; Bassetto, Marcella; Günther, Stephan; Brancale, Andrea; Neyts, Johan; Rocha-Pereira, Joana
Journal of Antimicrobial Chemotherapy (2020doi
 
Anti-HBV activity of the HBV capsid assembly modulator JNJ-56136379 across full-length genotype A–H clinical isolates and core site-directed mutants in vitro
Verbinnen, Thierry; Tan, Ying; Wang, Gengyan; Dehertogh, Pascale; Vergauwen, Karen; Neefs, Jean-Marc; Jacoby, Edgar; Lenz, Oliver; Berke, Jan Martin
Journal of Antimicrobial Chemotherapy (2020doi
 
In silico and in vitro anti-inflammatory evaluation of 2,6-bis-(3'-ethoxy, 4'-hydroxybenzylidene)-cyclohexanone, 2,6-bis-(3'-Bromo,4'-methoxybenzylidene)-cyclohexanone, and 2,6-bis- (3',4'-dimethoxybenzylidene)-cyclohexanone
Wijianto, Bambang; Ritmaleni, Ritmaleni; Purnomo, Hari; Nurrochmad, Arief
Journal of Applied Pharmaceutical Science 10 (202099-106 doi
 
In silico and in vitro assay of Hexagamavunon-6 analogs, Dibenzilyden-N-Methyl-4-piperidone as antibacterial agents
Rahmania, Tesia Aisyah; Ritmaleni, Ritmaleni; Setyowati, Erna Prawita
Journal of Applied Pharmaceutical Science 10 (202039-43 doi
 
­Structural analysis of avibactam-mediated activation of the bla and mec divergons in methicillin-resistant Staphylococcus aureus
Alexander, J. Andrew N.; Radaeva, Mariia; King, Dustin T.; Chambers, Henry F.; Cherkasov, Artem; Chatterjee, Som S.; Strynadka, Natalie C. J.
Journal of Biological Chemistry (2020doi
 
How repertoire data is changing antibody science
Marks, Claire; Deane, Charlotte M.
Journal of Biological Chemistry (2020doi
 
T Cell Receptor interactions with Human Leukocyte Antigen govern indirect peptide selectivity for the cancer testis antigen MAGE-A4
Coles, Charlotte H.; McMurran, Catriona; Lloyd, Angharad; Hock, Miriam; Hibbert, Linda; Raman, Marine C. C.; Hayes, Conor; Lupardus, Patrick; Cole, David K.; Harper, Stephen
Journal of Biological Chemistry (2020doi
 
Structural basis for the hydrolytic dehalogenation of the fungicide chlorothalonil
Catlin, Daniel S.; Yang, Xinhang; Bennett, Brian; Holz, Richard C.; Liu, Dali
Journal of Biological Chemistry (2020doi
 
Investigation of HDAC8-ligands’ intermolecular forces through molecular dynamics simulations: profiling of non-bonding energies to design potential compounds as new anti-cancer agents
Dewaker, Varun; Srivastava, Ajay K.; Arora, Ashish; Prabhakar, Yenamandra S.
Journal of Biomolecular Structure and Dynamics (20201-26 doi
 
Protein reliability analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (Mpro) through docking, molecular mechanic & dynamic, and ADMET profiling
Kapusta, Karina; Kar, Supratik; Collins, Jasmine T.; Franklin, Latasha M.; Kolodziejczyk, Wojciech; Leszczynski, Jerzy; Hill, Glake A.
Journal of Biomolecular Structure and Dynamics (20201-18 doi
 
Fucosterol from Sargassum horridum as an amyloid-beta (Aβ1-42) aggregation inhibitor: in vitro and in silico studies
Castro-Silva, Elena Sthephanie; Bello, Martiniano; Rosales-Hernández, Martha Cecilia; Correa-Basurto, José; Hernández-Rodríguez, Maricarmen; Villalobos-Acosta, Daniel; Méndez-Méndez, Juan Vicente; Estrada-Pérez, Alan; Murillo-Álvarez, Jesus; Muñoz-Ochoa, Mauricio
Journal of Biomolecular Structure and Dynamics (20201-13 doi
 
Molecular Dynamics Simulations of Copper Binding to N-terminus Mutants of Amyloid-β
Kennedy-Britten, Oliver D.; Al-Shammari, Nadiyah; Platts, James A.
Journal of Biomolecular Structure and Dynamics (20201-16 doi
 
Pertrubations in the Catecholamine metabolism and protective effect of “3-(3, 4-dimethoxy phenyl)-1-4(methoxy phenyl) prop-2-en-1-one” during Ketamine-induced schizophrenia: An in vivo and in silico studies
Chintha, Venkataramaiah; Bandila, Lakshmi Priya; Rajendra, Wudayagiri
Journal of Biomolecular Structure and Dynamics (20201-17 doi
 
A self-assembled polymer therapeutic for simultaneously enhancing solubility and antimicrobial activity and lowering serum albumin binding of fusidic acid
Salih, Mohammed; Walvekar, Pavan; Omolo, Calvin A.; Elrashedy, Ahmed A.; Devnarain, Nikita; Fasiku, Victoria; Waddad, Ayman Y.; Mocktar, Chunderika; Govender, Thirumala
Journal of Biomolecular Structure and Dynamics (20201-18 doi
 
Density functional theory, molecular docking and in vivo muscle relaxant, sedative, and analgesic studies of indanone derivatives isolated from Heterophragma adenophyllum
S. M. Aljohani, Abdullah; Abu-Izneid, Tareq; Ali Shah, Zafar; Rashid, Umer; Ayub, Khurshid; Rauf, Abdur; Muhammad, Naveed; Alhumaydhi, Fahad A.; Asghar, Maria; Mubarak, Mohammad S.; Shariati, Mohammad Ali; Zhang, Haiyuan
Journal of Biomolecular Structure and Dynamics (20201-12 doi
 
Molecular docking, molecular dynamics simulations and reactivity, studies on approved drugs library targeting ACE2 and SARS-CoV-2 binding with ACE2
Khelfaoui, Hadjer; Harkati, Dalal; Saleh, Basil A.
Journal of Biomolecular Structure and Dynamics (20201-17 doi
 
Analysis of the interaction behavior between Nano-Curcumin and two human serum proteins: Combining spectroscopy and molecular stimulation to understand protein-protein interaction
Mokaberi, Parisa; Babayan-Mashhadi, Fatemeh; Amiri Tehrani zadeh, Zeinab; Saberi, Mohammad Reza; Chamani, Jamshidkhan
Journal of Biomolecular Structure and Dynamics (20201-20 doi
 
Computer-aided screening for Suppressor of variegation 4-20 homolog 1 inhibitors and their preliminary activity validation in human osteosarcoma
Zheng, Ruxiao; Liang, Danfeng; Jiang, Na; Zhou, Jing; Long, Xin; Wang, Xin; Wu, Miaomiao; Wu, Chuangfang; Bao, Jinku
Journal of Biomolecular Structure and Dynamics (20201-18 doi
 
Marine natural compounds as potents inhibitors against the main protease of SARS-CoV-2. A molecular dynamic study
Khan, Muhammad Tahir; Ali, Arif; Wang, Qiankun; Irfan, Muhammad; Khan, Abbas; Zeb, Muhammad Tariq; Zhang, Yu-Juan; Chinnasamy, Sathishkumar; Wei, Dong-Qing
Journal of Biomolecular Structure and Dynamics (20201-14 doi
 
Identification of Chymotrypsin-like Protease Inhibitors of SARS-CoV-2 Via Integrated Computational Approach
Khan, Salman Ali; Zia, Komal; Ashraf, Sajda; Uddin, Reaz; Ul-Haq, Zaheer
Journal of Biomolecular Structure and Dynamics (20201-13 doi
 
Targeting homologous recombination (HR) repair mechanism for cancer treatment: discovery of new potential UCHL-3 inhibitors via virtual screening, molecular dynamics and binding mode analysis
Alakhdar, Amira A.; Saleh, Amr H.; Arafa, Reem K.
Journal of Biomolecular Structure and Dynamics (20201-14 doi
 
Drug similarity and structure-based screening of medicinal compounds to target macrodomain-I from SARS-CoV-2 to rescue the host immune system: a molecular dynamics study
Babar, Zainib; Khan, Mazhar; Zahra, Mubeen; Anwar, Munazza; Noor, Kashif; Hashmi, Huma Farooque; Suleman, Muhammad; Waseem, Muhammad; Shah, Abdullah; Ali, Shahid; Ali, Syed Shujait
Journal of Biomolecular Structure and Dynamics (20201-15 doi
 
Synthesis, characterization, alkaline phosphatase inhibition assay and molecular modeling studies of 1-benzylidene-2-(4-tert- butylthiazol-2-yl) hydrazines
Aziz, Hamid; Mahmood, Abid; Zaib, Sumera; Saeed, Aamer; El-Seedi, Hesham R.; Pelletier, Julie; Sévigny, Jean; Iqbal, Jamshed
Journal of Biomolecular Structure and Dynamics (20201-14 doi
 
Structural Insights into the Zika Virus NS1 Protein Inhibition Using a Computational Approach
Ahmad, Nasir; Badshah, Syed Lal; Junaid, Muhammad; Rehman, Ashfaq Ur; Muhammad, Akhtar; Khan, Khalid
Journal of Biomolecular Structure and Dynamics (20201-11 doi
 
Pharmacore maping based on docking, ADME/toxicity, virtual screening on 3,5-dimethyl-1,3,4-hexanetriol and dodecanoic acid derivates for anticancer inhibitors
Prakash, Palanisamy; Vijayasarathi, Durairaj; Selvam, Kuppusamy; Karthi, Sengodan; Manivasagaperumal, Rengarajan
Journal of Biomolecular Structure and Dynamics (20201-11 doi
 
Antiviral Effects of Probiotic metabolites on COVID-19
Anwar, Firoz; Altayb, Hisham N.; Al-Abbasi, Fahad A.; Al-Malki, Abdulrahman L.; Kamal, Mohammad Amjad; Kumar, Vikas
Journal of Biomolecular Structure and Dynamics (20201-11 doi
 
Identification of potential anti-TMPRSS2 natural products through homology modelling, virtual screening and molecular dynamics simulation studies
Chikhale, Rupesh V.; Gupta, Vivek K.; Eldesoky, Gaber E.; Wabaidur, Saikh M.; Patil, Shripad A.; Islam, Md Ataul
Journal of Biomolecular Structure and Dynamics (20201-16 doi
 
Structural insight into TNF-α inhibitors through combining pharmacophore-based virtual screening and molecular dynamic simulation
Qaiser, Hina; Saeed, Maria; Nerukh, Dmitry; Ul-Haq, Zaheer
Journal of Biomolecular Structure and Dynamics (20201-20 doi
 
Three new acrylic acid derivatives from Achillea mellifolium as potential thymidine phosphorylase inhibitor: molecular docking and MD simulation studies
Naz, Sadia; Farooq, Umar; Ma, Hongwu; Sarwar, Rizwana; Riaz, Nadia
Journal of Biomolecular Structure and Dynamics (20201-12 doi
 
Deciphering the interaction of benzoxaborole inhibitor AN2690 with connective polypeptide 1 (CP1) editing domain of Leishmania donovani leucyl-tRNA synthetase
Tandon, Smriti; Manhas, Reetika; Tiwari, Neha; Munde, Manoj; Vijayan, Ramachandran; Gourinath, Samudrala; Muthuswami, Rohini; Madhubala, Rentala
Journal of Biosciences 45 (1) (202063 doi
 
Design, synthesis, and antitumor activity of novel benzoheterocycle derivatives as inhibitors of vascular endothelial growth factor receptor-2 tyrosine kinase
Ding, Yangyang; Liu, Kai; Zhao, Xinyu; Lv, Yingtao; Yu, Rilei; Kang, Congmin
Journal of Chemical Research (20201747519819899067 doi
 
A Computational Study of Cannabinoid Receptors and  Cannabinoid Ligands
Sapundzhi, Fatima; Dzimbova, Tatyana
Journal of Chemical Technology and Metallurgy 55 (2020959-964
 
Characterising Inter-helical Interactions of G Protein-Coupled Receptors with the Fragment Molecular Orbital Method
Heifetz, Alexander; Morao, Inaki; Babu, M. Madan; James, Tim; Southey, Michelle W. Y.; Fedorov, Dmitri G.; Aldeghi, Matteo; Bodkin, Michael J.; Townsend-Nicholson, Andrea
Journal of Chemical Theory and Computation (2020doi
 
Screening of Some Sulfonamide and Sulfonylurea Derivatives as Anti-Alzheimer’s Agents Targeting BACE1 and PPARγ
Li, Ning; Wang, Yan; Li, Wensheng; Li, Haiyan; Yang, Liu; Wang, Jun; Mahdy, Hazem A.; Mehany, Ahmed B. M.; Jaiash, Dareen A.; Santali, Eman Y.; Eissa, Ibrahim H.
Journal of Chemistry 2020 (20201631243 doi
 
Immobilized angiotensin II type I receptor: A powerful method of high throughput screening for antihypentensive compound identification through binding interaction analysis
Liang, Qi; Fu, Xiaoying; Zhang, Jianfeng; Hao, Jiaxue; Feng, Gangjun; Wang, Jing; Li, Qian; Ahmad, Faizan; Zhao, Xinfeng
Journal of Chromatography A (2020461003 doi
 
The effect of pH on antibody retention in multimodal cation exchange chromatographic systems
Robinson, Julie; Roush, David; Cramer, Steven M.
Journal of Chromatography A (2020460838 doi
 
Molecular modeling of the multiple-drug resistant protein (MRP7)
Saleem, Shoaib; Khan, Abbas; Ali, Syed Shujait; Sayaf, Abrar Mohammad; Khan, Mazhar
Journal of Computational Chemistry & Molecular Modeling 4 (2020328-342 doi
 
Matrix Metalloproteinase 13 Activity is Required for Normal and Hypoxia-Induced Precocious Hatching in Zebrafish Embryos
Small, Christopher D.; el-Khoury, Megan; Deslongchamps, Ghislain; Benfey, Tillmann J.; Crawford, Bryan D.
Journal of Developmental Biology 8 (1) (2020doi
 
Sonocomplexation as an effective tool to enhance the antitumorigenic effect of Metformin: Preparation, in vitro characterization, molecular dynamic simulation & MiaPaCa-2 cell line hypoxia evaluation
Farag, Michael M.; Abd El Malak, Nevine S.; Yehia, Soad A.; Ahmed, Mohammed A.
Journal of Drug Delivery Science and Technology (2020101968 doi
 
Potential of sodium deoxycholate sulfate as a carrier for polymyxin B: Physicochemical properties, bioactivity and in vitro safety
Temboot, Pornvichai; Kaewpaiboon, Sunisa; Tinpun, Kittiya; Nakpeng, Titpawan; Khalil, Ruqaiya; Ul-Haq, Zaheer; Thamlikitkul, Visanu; Tiengrim, Surapee; Srichana, Teerapol
Journal of Drug Delivery Science and Technology 58 (2020101779 doi
 
Preparation and characterization of anticancer niosomal withaferin–A formulation for improved delivery to cancer cells: An in vitro and in vivo evaluation
Shah, Hamid Saeed; Usman, Faisal; Ashfaq–Khan, Muhammad; Khalil, Ruqaiya; Ul-Haq, Zaheer; Mushtaq, Aamir; Qaiser, Rabia; Iqbal, Jamshed
Journal of Drug Delivery Science and Technology (2020101863 doi
 
Development and evaluation of polymeric nanocapsules for cirsiliol isolated from Jordanian Teucrium polium L. as a potential anticancer nanomedicine
Al-Shalabi, Eveen; Alkhaldi, Muzn; Sunoqrot, Suhair
Journal of Drug Delivery Science and Technology 56 (2020101544 doi
 
Validation of in Silico Docking Analysis of Oligophenylpropanoids to Xanthine Oxidase by Correlation with in Vitro Bioassay and Its Application to Phlorotannins
Ho, Sheau Ling; Tsai, Sheng-Fa; Lin, Ching-Ting; Kim, Hyeung-Rak; Lee, Shoei-Sheng
Journal of Drug Design and Medicinal Chemistry 6 (20201-6 doi
 
Design, synthesis and evaluation of quinolinone derivatives containing dithiocarbamate moiety as multifunctional AChE inhibitors for the treatment of Alzheimer’s disease
Fu, Jie; Bao, Fengqi; Gu, Min; Liu, Jing; Zhang, Zhipeng; Ding, Jiaoli; Xie, Sai-Sai; Ding, Jinsong
Journal of Enzyme Inhibition and Medicinal Chemistry 35 (1) (2020118-128 doi
 
Synthesis and biological evaluation of novel (E)-N'-benzylidene hydrazides as novel c-Met inhibitors through fragment based virtual screening
Liang, Jing-wei; Li, Shi-long; Wang, Shan; Li, Wan-qiu; Meng, Fan-hao
Journal of Enzyme Inhibition and Medicinal Chemistry 35 (1) (2020468-477 doi
 
Uncovering the Mechanisms of Leech and Centipede Granules in the Treatment of Diabetes Mellitus-induced Erectile Dysfunction utilising Network Pharmacology
Ma, Jian Xiong; Wang, Bin; Li, Hai Song; Yu, Jia; Hu, Hui Min; Ding, Cai Fei; Chen, Wang Qiang
Journal of Ethnopharmacology (2020113358 doi
 
Antiadhesive natural products against uropathogenic E. coli: What can we learn from cranberry extract?
Scharf, Birte; Schmidt, Thomas J.; Rabbani, Said; Stork, Christoph; Dobrindt, Ulrich; Sendker, Jandirk; Ernst, Beat; Hensel, Andreas
Journal of Ethnopharmacology (2020112889 doi
 
Tannins inhibit SARS-CoV-2 through binding with catalytic dyad residues of 3CLpro: An in silico approach with 19 structural different hydrolysable tannins
Khalifa, Ibrahim; Zhu, Wei; Mohammed, Hammad Hamed Hammad; Dutta, Kunal; Li, Chunmei
Journal of Food Biochemistry n/a (n/a) (2020e13432 doi
 
Effect of 4-methoxycinnamic acid on the postharvest browning of mushrooms (Agaricus bisporus)
Hu, Yong-Hua; Zhou, Yuan; Liu, Jia-Ai; Wang, Qin; Lin, Jian-Cheng; Shi, Yan
Journal of Food Processing and Preservation n/a (n/a) (2020e14735 doi
 
Molecular docking studies and in vitro degradation of four aflatoxins (AFB1, AFB2, AFG1, and AFG2) by a recombinant laccase from Saccharomyces cerevisiae
Liu, Yingli; Mao, Huijia; Hu, Chuanqin; Tron, Thierry; Lin, Junfang; Wang, Jing; Sun, Baoguo
Journal of Food Science n/a (n/a) (2020doi
 
VIRTUAL SCREENING OF TRIAZOLES INHIBITORS OF  11Β-HYDROXYSTEROID DEHYDROGENASE ENZYMES USING -ADME - MOLECULAR DOCKING, AND MOLECULAR DYNAMICS SIMULATION STUDIES
Mostefaoui, L.; Mesli, F.; Merad, M.; Ghalem, S.
Journal of Fundamental and Applied Sciences 12 (2020712-727 doi
 
Evaluation of response of dynamics change in bioaugmentation process in diesel-polluted seawater via high-throughput sequencing: Degradation characteristic, community structure, functional genes
Xue, Jianliang; Shi, Ke; Chen, Chuan; Bai, Yu; Cui, Qinqin; Li, Nana; Fu, Xinge; Qiao, Yanlu
Journal of Hazardous Materials (2020123569 doi
 
Prioritizing Phthalate Esters (PAEs) using experimental in vitro/vivo toxicity assays and computational in silico approaches
Hamid, Naima; Junaid, Muhammad; Manzoor, Rakia; Jia, Pan-Pan; Pei, De-Sheng
Journal of Hazardous Materials (2020122851 doi
 
Cytotoxicity of perfluorodecanoic acid on mouse primary nephrocytes through oxidative stress: Combined analysis at cellular and molecular levels
Gao, Sichen; Jing, Mingyang; Xu, Mengchen; Han, Dengcheng; Niu, Qigui; Liu, Rutao
Journal of Hazardous Materials (2020122444 doi
 
Synthesis, anticancer screening, and in silico ADME prediction of novel 2-pyridones as Pim inhibitors
Ismail, Magda M. F.; Farrag, Amel M.; Abou-El-Ela, Dalal
Journal of Heterocyclic Chemistry n/a (n/a) (2020doi
 
Synthesis and antitumor activity of some nitrogen heterocycles bearing pyrimidine moiety
Ahmed, Marwa H.; El-Hashash, Maher A.; Marzouk, Magda I.; El-Naggar, Abeer M.
Journal of Heterocyclic Chemistry n/a (n/a) (2020doi
 
Cytotoxicity, tyrosine kinase inhibition of novel pyran, pyridine, thiophene, and imidazole derivatives
Azzam, Rasha A.; Mohareb, Rafat M.; Helal, Maher H.; Eisa, Kholoud K.
Journal of Heterocyclic Chemistry n/a (n/a) (2020doi
 
Synthesis of various fused heterocyclic rings from thiazolopyridine and their pharmacological and antimicrobial evaluations
Mahmoud, Naglaa F. H.; Balamon, Mina G.
Journal of Heterocyclic Chemistry n/a (n/a) (2020doi
 
Preparation of some novel thiazolidinones, imidazolinones, and azetidinone bearing pyridine and pyrimidine moieties with antimicrobial activity
Bakr, Rania B.; Elkanzi, Nadia A. A.
Journal of Heterocyclic Chemistry n/a (n/a) (2020doi
 
New fused pyrazolopyrimidine derivatives; heterocyclic styling, synthesis, molecular docking and anticancer evaluation
Hassan, A. Y.; Saleh, N. M.; Kadh, Mona S.; Abou-Amra, E. S.
Journal of Heterocyclic Chemistry n/a (n/a) (2020doi
 
Synthesis, anticancer, and computational studies of 1, 3, 4-oxadiazole-purine derivatives
Shahzadi, Irum; Zahoor, Ameer F.; Rasul, Azhar; Rasool, Nasir; Raza, Zohaib; Faisal, Shahla; Parveen, Bushra; Kamal, Shagufta; Zia-ur-Rehman, Muhammad; Zahid, Faisal M.
Journal of Heterocyclic Chemistry n/a (n/a) (2020doi
 
New furochromone derivatives as promising in-vitro anti-proliferative agents toward HepG-2 and MCF-7 cell lines with molecular docking studies
Fawzy, Nagwa M.; Ahmed, Khadiga M.; Abo-Salem, Heba M.; Aly, Magdy S.
Journal of Heterocyclic Chemistry n/a (n/a) (2020doi
 
Synthesis of novel bis- and poly(benzimidazoles) as well as bis- and poly(benzothiazoles) as anticancer agents
Hebishy, Ali M. S.; Abdelfattah, Mohamed S.; Elmorsy, Abdullah; Elwahy, Ahmed H. M.
Journal of Heterocyclic Chemistry n/a (n/a) (2020doi
 
Molecular docking and biological assessment of substituted phthalazin-1(2H)-one derivatives
Mahmoud, Naglaa F. H.; Elsayed, Galal A.
Journal of Heterocyclic Chemistry n/a (n/a) (2020doi
 
Eco-friendly synthesis of novel pyrimidine derivatives as potential anticancer agents
Abbass, Eslam M.; Khalil, Ali Kh; El-Naggar, Abeer M.
Journal of Heterocyclic Chemistry n/a (n/a) (2020doi
 
Construction of hybrid DNAs@CP for the rapid synchronous sensing of multiplex microRNAs based on experimental studies and molecular simulation
Yang, Zi-Chuan; Wang, Tao-Rui; Li, Rong-Tian; Chen, Ting-Wei; Fan, Yue; Jiang, Wei-Hua; Li, Min-Min; Chen, Jin-Xiang
Journal of Inorganic Biochemistry (2020111076 doi
 
User guide for the discovery of potential drugs via protein structure prediction and ligand docking simulation
Shaker, Bilal; Yu, Myung-Sang; Lee, Jingyu; Lee, Yongmin; Jung, Chanjin; Na, Dokyun
Journal of Microbiology 58 (3) (2020235-244 doi
 
Ligand-Profile Based Virtual Screening of Human GPCRs
Chan, Wallace K. B.; Zhang, Yang
Journal of Molecular Biology (2020doi
 
A structural basis for restricted codon recognition mediated by 2-thiocytidine in tRNA containing a wobble position inosine
Vangaveti, Sweta; Cantara, William A.; Spears, Jessica L.; DeMirci, Hasan; Murphy, Frank V.; Ranganathan, Sri V.; Sarachan, Kathryn L.; Agris, Paul F.
Journal of Molecular Biology (2020doi
 
Practical and computational studies on novel Schiff base complexes derived from green synthesis approach: Conductometry as well as in-vitro screening supported by in-silico study
Shah, Reem; Katouah, Hanadi; Sedayo, Anas A.; Abualnaja, Matokah; Aljohani, Meshari M.; Saad, Fawaz; Zaky, Rania; El-Metwaly, Nashwa M.
Journal of Molecular Liquids (2020114116 doi
 
Investigating the potential antiviral activity drugs against SARS-CoV-2 by molecular docking simulation
El-hoshoudy, A. N.
Journal of Molecular Liquids (2020113968 doi
 
The electrochemical properties and PIM1 kinase enzyme inhibition of some 2-(hydroxy phenyl amino) naphthalene-1,4-dione derivatives
Hesabi, Nahid; Ebrahimi, Ali
Journal of Molecular Liquids (2020112874 doi
 
Antiangiogenic effects of AG36, a triterpenoid saponin from Ardisia gigantifolia stapf
Mu, Li-Hua; Wang, Li-Hua; Wang, Yu-Ning; Liu, Ping; Yan, Can
Journal of Natural Medicines (2020doi
 
Usnic Acid Conjugates with Monoterpenoids as Potent Tyrosyl-DNA Phosphodiesterase 1 Inhibitors
Luzina, Olga; Filimonov, Alexander; Zakharenko, Alexandra; Chepanova, Arina; Zakharova, Olga; Ilina, Ekaterina; Dyrkheeva, Nadezhda; Likhatskaya, Galina; Salakhutdinov, Nariman; Lavrik, Olga
Journal of Natural Products (2020doi
 
Hydroxylated Rotenoids Selectively Inhibit the Proliferation of Prostate Cancer Cells
Russell, David A.; Bridges, Hannah R.; Serreli, Riccardo; Kidd, Sarah L.; Mateu, Natalia; Osberger, Thomas J.; Sore, Hannah F.; Hirst, Judy; Spring, David R.
Journal of Natural Products (2020doi
 
Anti-inflammatory Efficacy of Combined Natural Alkaloid Berberine and S1PR Modulator Fingolimod at Low Doses in Ulcerative Colitis Preclinical Models
Han, Qian; Tang, Hua-zheng; Zou, Min; Zhao, Jie; Wang, Ling; Bian, Zhao-xiang; Li, Yan-hong
Journal of Natural Products (2020doi
 
Potential Antidiabetic Fumiquinazoline Alkaloids from the Marine-Derived Fungus Scedosporium apiospermum F41-1
Li, Chan-Juan; Chen, Pei-Nan; Li, Hou-Jin; Mahmud, Taifo; Wu, Dong-Lan; Xu, Jun; Lan, Wen-Jian
Journal of Natural Products (2020doi
 
Talauxins: Hybrid Phenalenone Dimers from Talaromyces stipitatus
Chaudhary, Nirmal K.; Crombie, Andrew; Vuong, Daniel; Lacey, Ernest; Piggott, Andrew M.; Karuso, Peter
Journal of Natural Products (2020doi
 
l-Phenylalanine Alters the Privileged Secondary Metabolite Production in the Marine-Derived Fungus Trichoderma erinaceum F1-1
Guo, Yong-Wei; Gong, Ben-Qiang; Yuan, Jie; Li, Hou-Jin; Mahmud, Taifo; Huang, Yun; Li, Jian-Feng; Yang, De-Po; Lan, Wen-Jian
Journal of Natural Products (2020doi
 
Cocktail Shaker: An open source drug expansion and  enumeration library for peptides
Sharif, Suliman
Journal of Open Source Software 5 (20201992 doi
 
Metal complexes of ferrocenyl-substituted Schiff base: Preparation, characterization, molecular structure, molecular docking studies, and biological investigation
Mahmoud, Walaa H.; Deghadi, Reem G.; Mohamed, Gehad G.
Journal of Organometallic Chemistry (2020121113 doi
 
Identification of the Binding Interaction of Anti-TB drugs with Human  Serum Albumin: A Computational Molecular Docking, Fluorescence and Absorption Spectroscopy Study
Vallie, Sarfaraaz; Naidoo, Sivapregasen
Journal of Pharmaceutical Quality Assurance 11 (2020doi
 
Protein-Polydimethylsiloxane Particles in Liquid Vial Monoclonal Antibody Formulations Containing Poloxamer 188
Grapentin, Christoph; Müller, Claudia; Kishore, Ravuri S. K.; Adler, Michael; ElBialy, Inas; Friess, Wolfgang; Huwyler, Jörg; Khan, Tarik A.
Journal of Pharmaceutical Sciences (2020doi
 
Pentabromobenzyl-RP versus triazole-HILIC columns for separation of the polar basic analytes famotidine and famotidone: LC method development combined with in silico tools to follow the potential consequences of famotidine gastric instability
El-Shaheny, Rania; Radwan, Mohamed O.; Belal, Fathalla; Yamada, Koji
Journal of Pharmaceutical and Biomedical Analysis (2020113305 doi
 
Combination of HDX-MS and in silico modeling to study enzymatic reactivity and stereo-selectivity at different solvent conditions
Makarov, Alexey A.; Iacob, Roxana E.; Pirrone, Gregory F.; Rodriguez-Granillo, Agustina; Joyce, Leo; Mangion, Ian; Moore, Jeffrey C.; Sherer, Edward C.; Engen, John R.
Journal of Pharmaceutical and Biomedical Analysis (2020113141 doi
 
Development of a Gaussian Process – feature selection model to characterise (poly)dimethylsiloxane (Silastic®) membrane permeation
Sun, Yi; Hewitt, Mark; Wilkinson, Simon C.; Davey, Neil; Adams, Roderick G.; Gullick, Darren R.; Moss, Gary P.
Journal of Pharmacy and Pharmacology n/a (n/a) (2020doi
 
Tetra-cationic platinum(II) porphyrins like a candidate photosensitizers to bind, selective and drug delivery for metastatic melanoma
Couto, Gabriela Klein; Pacheco, Bruna Silveira; Borba, Victoria Mascarenhas; Junior, João Carlos Rodrigues; Oliveira, Thaís Larré; Segatto, Natália Vieira; Seixas, Fabiana Kommling; Acunha, Thiago V.; Iglesias, Bernardo Almeida; Collares, Tiago
Journal of Photochemistry and Photobiology B: Biology 202 (2020111725 doi
 
Molecular modeling approach for designing of amino-derived anti-Alzheimer agents: A computational study
Raza, Muhammad Asam; Fatima, Kiran
Journal of Physical Organic Chemistry n/a (n/a) (2020e4076 doi
 
Discovery of novel drug candidates based on herbaric acid derivates as potential inhibitors of the hedgehog signaling pathway in cervical cancer therapeutics
Nasution, M. A. F.; Parikesit, A. A.; Tambunan, U. S. F.
Journal of Physics: Conference Series 1442 (2020012052 doi
 
In Silico Drug Repurposing for SARS-CoV-2 Main Proteinase and Spike Proteins
Maffucci, Irene; Contini, Alessandro
Journal of Proteome Research (2020doi
 
In silico Study of Pharmacological Treatments against SARS-CoV2 Main Protease
Kadil, Youness; Mouhcine, Mohamed; Filali, Houda
Journal of Pure and Applied Microbiology 14 (20201065-1071 doi
 
Optimization and tissue distribution of [125I]iododomperidone as a radiotracer for D2-receptor imaging
Khater, S. I.; El-Sharawy, Dina M.; El Refaye, Marwa S.; Farrag, Nourihan S.
Journal of Radioanalytical and Nuclear Chemistry (2020doi
 
Structure of human DPEP3 in complex with the SC-003 antibody Fab fragment reveals basis for lack of dipeptidase activity
Hayashi, Kristyn; Longenecker, Kenton L.; Koenig, Patrick; Prashar, Aditi; Hampl, Johannes; Stoll, Vincent; Vivona, Sandro
Journal of Structural Biology (2020107512 doi
 
Molecular assemblies built with the artificial protein Pizza
Vrancken, Jeroen P. M.; Aupič, Jana; Addy, Christine; Roman, Jerala; Tame, Jeremy R. H.; Voet, Arnout R. D.
Journal of Structural Biology: X (2020100027 doi
 
Nonionic Isatin Surfactants: Synthesis, Quantum Chemical Calculations, ADMET and Their Antimicrobial Activities
Hussein, Ahmed M.; Khowdiary, Manal M.
Journal of Surfactants and Detergents n/a (n/a) (2020doi
 
Identification of the multiple bioactive derivatives and their endogenous molecular targets that may mediate the laxative effect of rhubarb in rats
Xie, Lei; Wang, Ying; Luo, Gan; Zhou, Wenjuan; Miao, Jiayan; Tang, Siqi; Jiang, Qin; Guan, Yage; Gao, Xiaoyan
Journal of Traditional Chinese Medical Sciences (2020doi
 
Analysis of SARS-CoV-2 RNA-dependent RNA polymerase as a potential therapeutic drug target using a computational approach
Aftab, Syed Ovais; Ghouri, Muhammad Zubair; Masood, Muhammad Umer; Haider, Zeshan; Khan, Zulqurnain; Ahmad, Aftab; Munawar, Nayla
Journal of Translational Medicine 18 (1) (2020275 doi
 
A Bioorthogonal Small Molecule Selective Polymeric “Clickase”
Chen, Junfeng; Li, Ke; Bonson, Sarah; Zimmerman, Steven C.
Journal of the American Chemical Society (2020doi
 
Sequence-specific Quantitation of Mutagenic DNA damage via Polymerase Amplification with an Artificial Nucleotide
Aloisi, Claudia M. N.; Nilforoushan, Arman; Ziegler, Nathalie; Sturla, Shana J.
Journal of the American Chemical Society (2020doi
 
Discovery of Lysine-Targeted eIF4E Inhibitors through Covalent Docking
Wan, Xiaobo; Yang, Tangpo; Cuesta, Adolfo; Pang, Xiaming; Balius, Trent E.; Irwin, John; Shoichet, Brian K.; Taunton, Jack
Journal of the American Chemical Society (2020doi
 
Novel nicotinonitrile-coumarin hybrids as potential acetylcholinesterase inhibitors: design, synthesis, in vitro and in silico studies
Sanad, Sherif M. H.; Mekky, Ahmed E. M.
Journal of the Iranian Chemical Society (2020doi
 
Synthesis, cytotoxicity and in vitro antibacterial screening of novel hydrazones bearing thienopyridine moiety as potent COX-2 inhibitors
Sanad, Sherif M. H.; Mekky, Ahmed E. M.
Journal of the Iranian Chemical Society (2020doi
 
Water-soluble Cu(II)-complexes of Schiff base amino acid derivatives as biological reagents and sufficient catalysts for oxidation reactions
Mohamad, Ahmad D. M.; El-Shrkawy, Eman R.; Al-Hussein, Maryam F. I.; Adam, Mohamed Shaker S.
Journal of the Taiwan Institute of Chemical Engineers (20203499 doi
 
Discovery of Natural Product Compounds as Dengue Virus NS5 Methyltransferase Inhibitor Candidate through in Silico Method
Bagastama, Anjas Randy; Alkaff, Ahmad Husein; Tambunan, Usman Sumo Friend
Key Engineering Materials 840 (2020270-276 doi
 
Macroporous resin extraction of PHNQs from Evechinus chloroticus sea urchin and their in vitro antioxidant, anti-bacterial and in silico anti-inflammatory activities
Hou, Yakun; Carne, Alan; McConnell, Michelle; Mros, Sonya; Bekhit, Adnan A.; El-Din A Bekhit, Alaa
LWT (2020109817 doi
 
Production of TRPV2-targeting functional antibody ameliorating dilated cardiomyopathy and muscular dystrophy in animal models
Iwata, Yuko; Wakabayashi, Shigeo; Ito, Shin; Kitakaze, Masafumi
Laboratory Investigation (2020doi
 
In Silico Elucidation of the Molecular Recognition of Phenol Derivative Compounds and Hippuryl-histidyl-leucine as an Artificial Substrate with the Experimental Target: Angiotensin-converting Enzyme
Vázquez-Valaldez, Víctor H.; Hernández S, Manuel Alejandro; Cedillo, Ivonne Carrillo; Velázquez Sanchez, Ana María; Guevara, Mildred Sauce; Castañares, Rafael López; Ángeles, Enrique
Letters in Drug Design & Discovery 17 (4) (2020445-466 doi
 
Enhancing insulin sensitivity by dual PPARγ partial agonist, β-catenin inhibitor: Design, synthesis of new αphthalimido-o-toluoyl2-aminothiazole hybrids
Mourad, Ahmed A. E.; Mourad, Mai A. E.
Life Sciences (2020118270 doi
 
Modulation of endoplasmic reticulum stress response in gut-origin encephalopathy: Impact of vascular endothelial growth factor receptor-2 manipulation
Zaky, Doaa A.; Wadie, Walaa; Eldehna, Wagdy M.; El Kerdawy, Ahmed M.; Abdallah, Dalaal M.; El Abhar, Hanan S.
Life Sciences (2020117654 doi
 
Design and synthesis of N‑(benzylpiperidinyl)‑4‑fluorobenzamide: A haloperidol analog that reduces neuropathic nociception via σ1 receptor antagonism
Déciga-Campos, Myrna; Melo-Hernández, Luis Alberto; Torres-Gómez, Héctor; Wünsch, Bernhard; Schepmann, Dirk; González-Trujano, María Eva; Espinosa-Juárez, Josué; López-Muñoz, Francisco Javier; Navarrete-Vázquez, Gabriel
Life Sciences (2020117348 doi
 
15-LOX Inhibitors: Biochemical Evaluation of Flurbiprofen and its Derivatives
Abbas, Saghir; Zaib, Sumera; Ali, Saqib; Iqbal, Jamshed
Life and Science 1 (202092-97 doi
 
Synthesis, anticancer activity and β-lactoglobulin binding interactions of multi-targeted kinase inhibitor sorafenib tosylate (SORt) by spectroscopic and molecular modeling approaches
Tanzadehpanah, Hamid; Bahmani, Asrin; Hosseinpour Moghadam, Neda; Gholami, Hamid; Mahaki, Hanie; Farmany, Abbas; Saidijam, Massoud
Luminescence n/a (n/a) (2020doi
 
Unexpected Enhancement of HDACs Inhibition by MeS Substitution at C-2 Position of Fluoro Largazole
Zhang, Bingbing; Ruan, Zhu-Wei; Luo, Dongdong; Zhu, Yueyue; Ding, Tingbo; Sui, Qiang; Lei, Xinsheng
Marine Drugs 18 (7) (2020doi
 
Syntheses and Glycosidase Inhibitory Activities, and in Silico Docking Studies of Pericosine E Analogs Methoxy-Substituted at C6
Usami, Yoshihide; Higuchi, Megumi; Mizuki, Koji; Yamamoto, Mizuki; Kanki, Mao; Nakasone, Chika; Sugimoto, Yuya; Shibano, Makio; Uesawa, Yoshihiro; Nagai, Junko; Yoneyama, Hiroki; Harusawa, Shinya
Marine Drugs 18 (4) (2020doi
 
New Cytotoxic Cerebrosides from the Red Sea Cucumber Holothuria spinifera Supported by In-Silico Studies
Abdelhameed, Reda F. A.; Eltamany, Enas E.; Hal, Dina M.; Ibrahim, Amany K.; AboulMagd, Asmaa M.; Al-Warhi, Tarfah; Youssif, Khayrya A.; Abd El-kader, Adel M.; Hassanean, Hashim A.; Fayez, Shaimaa; Bringmann, Gerhard; Ahmed, Safwat A.; Abdelmohsen, Usama R.
Marine Drugs 18 (8) (2020doi
 
Thalassosterol, a New Cytotoxic Aromatase Inhibitor Ergosterol Derivative from the Red Sea Seagrass Thalassodendron ciliatum
Abdelhameed, Reda F. A.; Habib, Eman S.; Goda, Marwa S.; Fahim, John R.; Hassanean, Hashem A.; Eltamany, Enas E.; Ibrahim, Amany K.; AboulMagd, Asmaa M.; Fayez, Shaimaa; El-kader, Adel M. Abd; Al-Warhi, Tarfah; Bringmann, Gerhard; Ahmed, Safwat A.; Abdelmohsen, Usama R.
Marine Drugs 18 (7) (2020doi
 
Elucidation of a Unique Pattern and the Role of Carbohydrate Binding Module of an Alginate Lyase
Hu, Fu; Zhu, Benwei; Li, Qian; Yin, Heng; Sun, Yun; Yao, Zhong; Ming, Dengming
Marine Drugs 18 (1) (2020doi
 
New Cytotoxic Natural Products from the Red Sea Sponge Stylissa carteri
Abdelhameed, F. A. Reda; Habib, S. Eman; Eltahawy, A. Nermeen; Hassanean, A. Hashim; Ibrahim, K. Amany; Mohammed, F. Anber; Fayez, Shaimaa; Hayallah, M. Alaa; Yamada, Koji; Behery, A. Fathy; Al-Sanea, M. Mohammad; Alzarea, I. Sami; Bringmann, Gerhard; Ahmed, A. Safwat; Abdelmohsen, R. Usama
Marine Drugs 18 (5) (2020doi
 
Manganese (II), ferric (III), cobalt (II) and copper (II) thiosemicarbazone Schiff base complexes: Synthesis, spectroscopic, molecular docking and biological discussions
Al-Wasidi, Asma S.; Naglah, Ahmed M.; Al-Omar, Mohamed A.; Al-Obaid, Abdul-Rahman M.; Alosaimi, Eid H.; El-Metwaly, Nashwa M.; Refat, Moamen S.; Ahmed, Ahmed S.; El-Deen, Ibrahim M.; Soliman, Aida H.; Emam, Aml
Materials Express 10 (2) (2020290-300 doi
 
Synthesis, DFT calculation, DNA-binding, antimicrobial, cytotoxic and molecular docking studies on new complexes VO(II), Fe(III), Co(II), Ni(II) and Cu(II) of pyridine Schiff base ligand
Noura Oihman, Alzamil
Materials Research Express (2020doi
 
Isocyanate-terminated urethane-based methacrylate for in situ collagen scaffold modification
Yu, F.; Xu, R. C.; Huang, L.; Luo, M. L.; Li, J.; Tay, F. R.; Niu, L. N.; Chen, J. H.
Materials Science and Engineering: C (2020110902 doi
 
Anti-urease and cytotoxic activity of 1-Nitro-2-phenylethane and Nerolidol; two major compounds isolated from the seeds of Dennettia tripetala
Ugheighele, Samuel E.; Imafidon, Kate E.; Choudhary, Muhammad I.; Shakil, Ahmed; Khan, Majid; Sherwani, Zaid A.; Ul-Haq, Zaheer
Medicinal Chemistry Research (2020doi
 
A new pimarane-type diterpene obtained by biotransformation inhibits human HCT-116 colorectal carcinoma through inhibition of LTA4H activity
Mira, Amira; Sabry, Mohamed A.; Shimizu, Kuniyoshi; Abdel Bar, Fatma M.
Medicinal Chemistry Research (2020doi
 
Discovery of anti-influenza nucleoside triphosphates targeting the catalytic site of A/PR/8/34/H1N1 polymerase
Pagadala, Nataraj Sekhar; Bhat, Rakesh; Kumar D, Jagadeesh; Landi, Abdolamir
Medicinal Chemistry Research (20201-15 doi
 
The fine art of preparing membrane transport proteins for biomolecular simulations: concepts and practical considerations
Shiref, Hana; Bergman, Shana; Clivio, Sophie; Sahai, Michelle A.
Methods (2020doi
 
Antibacterial and anti-quorum sensing activities of a substituted thiazole derivative against methicillin-resistant Staphylococcus aureus and other multidrug-resistant bacteria
Ibrahim, Yasser Musa; Abouwarda, Ahmed Megahed; Nasr, Tamer; Omar, Farghaly Abdelhamid; Bondock, Samir
Microbial Pathogenesis (2020104500 doi
 
A computational subtractive genome analysis for the characterization of novel drug targets in Klebsiella pneumonia strain PittNDM01
Rafiq, Humaira; Ullah, Kalim; Rehman, Ashfaq Ur; Shah, Mian Khaqan; Khan, Ajmal; Uddin, Reaz; Azam, Syed Sikander; Ahmad, Bashir; Wadood, Abdul
Microbial Pathogenesis 146 (2020104245 doi
 
Studies on effects of Umbelliferon derivatives against periodontal bacteria; antibiofilm, inhibition of quorum sensing and molecular docking analysis
Amin, Adnan; Hanif, Muhammad; Abbas, Khizar; Ramzan, Muhammad; Rasheed, Abdur; Zaman, Ali; Pieters, Luc
Microbial Pathogenesis (2020104184 doi
 
Molecular docking of different ionophores host-guest inclusion complexes for electrochemical determination of solifenacin succinate in pure and pharmaceutical dosage form: Computer aided design
Eissa, Maya S.; Abdel-Raoof, Ahmed M.; Attala, Khaled; El-Henawee, Magda M.; Abd El-Hay, Soad S.
Microchemical Journal 159 (2020105363 doi
 
Experimental and theoretical study for miR-155 detection through resveratrol interaction with nucleic acids using magnetic core-shell nanoparticles
Yazdanparast, Samira; Benvidi, Ali; Azimzadeh, Mostafa; Tezerjani, Marzieh Dehghan; Ghaani, Mohammad Reza
Microchimica Acta 187 (8) (2020479 doi
 
Synthesis, Cytotoxicity and Molecular Docking Simulation of Novel bis-1,4-Dihydropyridines Linked to Aliphatic or Arene Core via Amide or Ester-Amide Linkages
Abdella, Amna M.; Abdelmoniem, Amr M.; Ibrahim, Nada S.; El-Hallouty, Salwa M.; Abdelhamid, Ismail A.; Elwahy, Ahmed H. M.
Mini Reviews in Medicinal Chemistry 20 (9) (2020801-816 doi
 
Biophysical classification of a CACNA1D de novo mutation as a high-risk mutation for a severe neurodevelopmental disorder
Hofer, Nadja T.; Tuluc, Petronel; Ortner, Nadine J.; Nikonishyna, Yuliia V.; Fernándes-Quintero, Monica L.; Liedl, Klaus R.; Flucher, Bernhard E.; Cox, Helen; Striessnig, Jörg
Molecular Autism 11 (1) (20204 doi
 
Structural and Functional Analysis of Pullulanase Type 1 (PulA) from Geobacillus thermopakistaniensis
Iqrar, Umber; Javaid, Hira; Ashraf, Naghmana; Ahmad, Aftab; Latief, Noreen; Shahid, Ahmad Ali; Ahmad, Waqar; Ijaz, Bushra
Molecular Biotechnology (2020doi
 
Long noncoding RNA ZFAS1 promoting small nucleolar RNA-mediated 2′-O-methylation via NOP58 recruitment in colorectal cancer
Wu, Huizhe; Qin, Wenyan; Lu, Senxu; Wang, Xiufang; Zhang, Jing; Sun, Tong; Hu, Xiaoyun; Li, Yalun; Chen, Qiuchen; Wang, Yuanhe; Zhao, Haishan; Piao, Haiyan; Zhang, Rui; Wei, Minjie
Molecular Cancer 19 (1) (202095 doi
 
New mechanistic insights into the reversible aldol reaction catalysed by Rhamnulose-1-phosphate aldolase from Escherichia coli
Rigual, Arquímedes J.; Cantero, Jorge; Risso, Mariela; Rodríguez, Paula; Rodríguez, Sonia; Paulino, Margot; Gamenara, Daniela; Veiga, Nicolás
Molecular Catalysis 495 (2020111131 doi
 
Unravelling the anticancer potency of 1,2,4-triazole-N-arylamide hybrids through inhibition of STAT3: synthesis and in silico mechanistic studies
Turky, Abdallah; Bayoumi, Ashraf H.; Sherbiny, Farag F.; El-Adl, Khaled; Abulkhair, Hamada S.
Molecular Diversity (2020doi
 
Synthesis, characterization, antimicrobial, antioxidant and computational evaluation of N-acyl-morpholine-4-carbothioamides
Aziz, Hamid; Saeed, Aamer; Khan, Muhammad Aslam; Afridi, Shakeeb; Jabeen, Farukh
Molecular Diversity (2020doi
 
Prediction model of human ABCC2/MRP2 efflux pump inhibitors: a QSAR study
Le, Minh-Tri; Phan, Thien-Vy; Tran-Nguyen, Viet-Khoa; Tran, Thanh-Dao; Thai, Khac-Minh
Molecular Diversity (2020doi
 
Genome-wide pathogenesis interpretation using a heat diffusion-based systems genetics method and implications for gene function annotation
Quan, Yuan; Zhang, Qing-Ye; Lv, Bo-Min; Xu, Rui-Feng; Zhang, Hong-Yu
Molecular Genetics & Genomic Medicine n/a (n/a) (2020e1456 doi
 
Identification of immunogenic T-cell peptides of Mycobacterium tuberculosis PE_PGRS33 protein
Ortega-Tirado, David; Niño-Padilla, Esmeralda Ivonne; Arvizu-Flores, Aldo A.; Velazquez, Carlos; Espitia, Clara; Serrano, Carmen J.; Enciso-Moreno, José Antonio; Sumoza-Toledo, Adriana; Garibay-Escobar, Adriana
Molecular Immunology 125 (2020123-130 doi
 
Applications of the Pharmacophore Concept in Natural Product inspired Drug Design
Seidel, Thomas; Wieder, Oliver; Garon, Arthur; Langer, Thierry
Molecular Informatics n/a (n/a) (2020doi
 
D-Peptide Builder: A Web Service to Enumerate, Analyze, and Visualize the Chemical Space of Combinatorial Peptide Libraries
Díaz-Eufracio, Bárbara I.; Palomino-Hernández, Oscar; Arredondo-Sánchez, Aarón; Medina-Franco, Jose Luis
Molecular Informatics n/a (n/a) (2020doi
 
PyRod Enables Rational Homology Model-Based Virtual Screening Against MCHR1
Wolber, Gerhard; David, Schaller
Molecular Informatics n/a (n/a) (2020doi
 
From SAR Diagnostics to Compound Design: Development Chronology of the Compound Optimization Monitor (COMO) Method
Yonchev, Dimitar; Vogt, Martin; Bajorath, Juergen
Molecular Informatics n/a (n/a) (2020doi
 
Using machine learning methods and structural alerts for prediction of mitochondrial toxicity
Hemmerich, Jennifer; Troger, Florentina; Füzi, Barbara; Ecker, Gerhard F.
Molecular Informatics n/a (n/a) (2020doi
 
Potential Mechanism of Cellular Uptake of the Excitotoxin Quinolinic Acid in Primary Human Neurons
Braidy, Nady; Alicajic, Hayden; Pow, David; Smith, Jason; Jugder, Bat-Erdene; Brew, Bruce J.; Nicolazzo, Joseph A.; Guillemin, Gilles J.
Molecular Neurobiology (2020doi
 
Nobiletin Ameliorates NLRP3 Inflammasome-Mediated Inflammation Through Promoting Autophagy via the AMPK Pathway
Wang, Haidong; Guo, Yujin; Qiao, Yi; Zhang, Jun; Jiang, Pei
Molecular Neurobiology (2020doi
 
Molecular Dynamics Simulations Provide Insight into the Loading Efficiency of Pro-Resolving Lipid Mediators Resolvin D1 and D2 in Cell Membrane-Derived Nanovesicles
Gc, Jeevan B.; Szlenk, Christopher T.; Gao, Jin; Dong, Xinyue; Wang, Zhenjia; Natesan, Senthil
Molecular Pharmaceutics (2020doi
 
The effects of pH on the structure and bioavailability of imidazobenzodiazepine-3-carboxylate MIDD0301
Roni, M. S. Rashid; Li, Guanguan; Mikulsky, Brandon N.; Knutson, Daniel E.; Mian, Md Yeunus; Zahn, Nicolas M.; Cook, James M.; Stafford, Douglas C.; Arnold, Leggy A.
Molecular Pharmaceutics (2020doi
 
A facile synthesis, drug-likeness, and in silico molecular docking of certain new azidosulfonamide–chalcones and their in vitro antimicrobial activity
Mustafa, Muhamad; Mostafa, Yaser A.
Monatshefte für Chemie 151 (3) (2020417-427 doi
 
Computational design and clinical demonstration of a copper nanocluster based universal immunosensor for sensitive diagnostics
Kurdekar, Aditya Dileep; Sai Manohar, Chelli; Chunduri, L. A. Avinash; Haleyurgirisetty, Mohan Kumar; Hewlett, Indira K.; Kamisetti, Venkataramaniah
Nanoscale Advances (2020doi
 
Bi-metallic Ag/Cu incorporated into chemically exfoliated MoS2 nanosheets to enhance antibacterial potential: insilico molecular docking studies
Ikram, Muhammad; Abbasi, Sanam; Haider, Ali; Naz, Sadia; ul Hamid, Anwar; Imran, Muhammad; Haider, Junaid; Abdul, Ghaffar
Nanotechnology (2020doi
 
New prenylated flavonoid and neuroprotective compounds from Tephrosia purpurea subsp. dunensis
Sallam, Amal; Mira, Amira; Sabry, Mohamed A.; Abdel-Halim, Osama B.; Gedara, Sahar R.; Galala, Amal A.
Natural Product Research (20201-9 doi
 
Anti-inflammatory effect of methoxyflavonoids from Chiliadenus montanus (Jasonia Montana) growing in Egypt
Habib, Eman S.; El-Bsoumy, Eman; Ibrahim, Amany K.; Helal, Mohamed A.; El-Magd, Mohammed A.; Ahmed, Safwat A.
Natural Product Research (20201-5 doi
 
Molecular docking suggests repurposing of brincidofovir as a potential drug targeting SARS-CoV-2 ACE2 receptor and main protease
Hussien, Mostafa A.; Abdelaziz, Ahmed E. M.
Network Modeling Analysis in Health Informatics and Bioinformatics 9 (1) (202056 doi
 
Highly efficient synthesis and monoamine oxidase B inhibitory profile of demethyleneberberine, columbamine and palmatine
Tao, Cheng; Hu, Sheng-quan; Chen, Jian; Chen, Yuan-ji; Sun, Ke-huan; Cui, Guo-zhen; Ma, Min; Wu, Zheng-zhi
Neurochemistry International (2020104807 doi
 
Tetradecyl 2,3-dihydroxybenzoate alleviates oligodendrocyte damage following chronic cerebral hypoperfusion through IGF-1 receptor
Youssef, Mahmoud I.; Zhou, Yiting; Eissa, Ibrahim H.; Wang, Yanhui; Zhang, Jing; Jiang, Lei; Hu, Weiwei; Qi, Jianhua; Chen, Zhong
Neurochemistry International (2020104749 doi
 
A novel SEMA3G mutation in two siblings affected by syndromic GnRH deficiency
Oleari, R.; André, V.; Lettieri, A.; Tahir, S.; Roth, L.; Paganoni, A.; Eberini, I.; Parravicini, C.; Scagliotti, V.; Cotellessa, L.; Bedogni, F.; De Martini, L. B.; Corridori, M. V.; Gulli, S.; Augustin, H. G.; Gaston-Massuet, C.; Hussain, K.; Cariboni, A.
Neuroendocrinology (2020doi
 
Design, Synthesis, and Biological Evaluation of Novel Nicotinamide Derivatives as Potential Histone Deacetylase-3 Inhibitors
Hamoud, Mohamed M. S.; Pulya, Sravani; Osman, Nermine A.; Bobde, Yamini; Hassan, Abdalla E. A.; Abdel-Fattah, Hanan A.; Ghosh, Balaram; Ghanim, Amany M.
New Journal of Chemistry (2020doi
 
CK2 inhibition, lipophilicity and anticancer activity of new N1 versus N2-substituted tetrabromobenzotriazole regioisomers
El-Kardocy, Ahmed; Mostafa, Yaser A.; Mohamed, Noha G.; Abo-Zeid, Mohammad Nabil; Hassan, Nivin A.; Hetta, Helal F.; Abdel-Aal, Abu-Baker Mustafa
New Journal of Chemistry (2020doi
 
Molecular Modelling of Mebendazole Polymorphs as a Potential Colchicine Binding Site Inhibitor
Khattab, Muhammad; Al-Karmalawy, Ahmed A.
New Journal of Chemistry (2020doi
 
Radiolabeling, docking studies, in silico ADME and biological evaluation of serotonin with 125I for 5-HTRs imaging
El-Sharawy, Dina M.; Refaye, Marwa S. El; Hussien, H.; AboulMagd, Asmaa M.
Nuclear Science and Techniques 31 (8) (202080 doi
 
Regulation of MALAT1 triple helix stability and in vitro degradation by diphenylfurans
Donlic, Anita; Zafferani, Martina; Padroni, Giacomo; Puri, Malavika; Hargrove, Amanda E
Nucleic Acids Research (2020doi
 
DNA backbone interactions impact the sequence specificity of DNA sulfur-binding domains: revelations from structural analyses
Yu, Hao; Li, Jiayi; Liu, Guang; Zhao, Gong; Wang, Yuli; Hu, Wenyue; Deng, Zixin; Wu, Geng; Gan, Jianhua; Zhao, Yi-Lei; He, Xinyi
Nucleic Acids Research (2020doi
 
A crucial RNA-binding lysine residue in the Nab3 RRM domain undergoes SET1 and SET3-responsive methylation
Lee, Kwan Yin; Chopra, Anand; Burke, Giovanni L.; Chen, Ziyan; Greenblatt, Jack F.; Biggar, Kyle K.; Meneghini, Marc D.
Nucleic Acids Research (2020doi
 
Olax Imbricata-Derived Compounds with α-Glucosidase Activity: In Vitro Combined Molecular Docking
Vo, Nga Thi; Nguyen, Huong Thi My; Nguyen, Tuyet Thi Anh; Hoang, Hao Minh
Oriental Journal of Chemistry 36 (2020262-267 doi
 
Computational design of substrate selective inhibition
Da’adoosh, Benny; Kaito, Kon; Miyashita, Keishi; Sakaguchi, Minoru; Goldblum, Amiram
PLOS Computational Biology 16 (3) (2020e1007713 doi
 
Pharmacological inhibition of lysine-specific demethylase 1 (LSD1) induces global transcriptional deregulation and ultrastructural alterations that impair viability in Schistosoma mansoni
Coutinho Carneiro, Vitor; de Abreu da Silva, Isabel Caetano; Amaral, Murilo Sena; Pereira, Adriana S. A.; Silveira, Gilbert Oliveira; Pires, David da Silva; Verjovski-Almeida, Sergio; Dekker, Frank J.; Rotili, Dante; Mai, Antonello; Lopes-Torres, Eduardo José; Robaa, Dina; Sippl, Wolfgang; Pierce, Raymond J.; Borrello, M. Teresa; Ganesan, A.; Lancelot, Julien; Thiengo, Silvana; Fernandez, Monica Ammon; Vicentino, Amanda Roberta Revoredo; Mourão, Marina Moraes; Coelho, Fernanda Sales; Fantappié, Marcelo Rosado
PLOS Neglected Tropical Diseases 14 (7) (2020e0008332 doi
 
Ubiquitin activation is essential for schizont maturation in Plasmodium falciparum blood-stage development
Green, Judith L.; Wu, Yang; Encheva, Vesela; Lasonder, Edwin; Prommaban, Adchara; Kunzelmann, Simone; Christodoulou, Evangelos; Grainger, Munira; Truongvan, Ngoc; Bothe, Sebastian; Sharma, Vikram; Song, Wei; Pinzuti, Irene; Uthaipibull, Chairat; Srichairatanakool, Somdet; Birault, Veronique; Langsley, Gordon; Schindelin, Hermann; Stieglitz, Benjamin; Snijders, Ambrosius P.; Holder, Anthony A.
PLOS Pathogens 16 (6) (2020e1008640 doi
 
Inhibition of the NAD salvage pathway in schistosomes impairs metabolism, reproduction, and parasite survival
Schultz, Michael D.; Dadali, Tulin; Jacques, Sylvain A.; Muller-Steffner, Hélène; Foote, Jeremy B.; Sorci, Leonardo; Kellenberger, Esther; Botta, Davide; Lund, Frances E.
PLOS Pathogens 16 (5) (2020e1008539 doi
 
Appraisal of in vitro, in vivo and multi-targeted molecular docking  analysis of atorvastatin to elucidate its anti-arthritic potential
Qasim, Sumera; Alamgeer; Kalsoom, Saima; Irfan, Hafiz Muhammad; Bashir, Sajid; Niazi, Zahid Rasul
Pak. J. Pharm. Sci. 33 (20201183-1190 doi
 
Synthesis, molecular docking and anti-diabetic studies of novel
Ibraheem, Farhat; Ahmad, Matloob; Ashfaq, Usman Ali; Aslam, Sana; Khan, Zulfiqar Ali; Sultan, Sadia
Pak. J. Pharm. Sci. 33 (2020847-854 doi
 
Screening of novel phytochemicals as secreted frizzled-related protein  4 inhibitors: An early stage biomarker of Type 2 diabetes
Yasmin, Aysha; Anwer Bukhari, Shazia; Kashif Zahoor, Muhammad; Mustafa, Ghulam; Rasul, Azhar
Pak. J. Pharm. Sci. 33 (20201245-1250 doi
 
In silico Identification of Peptide as Epidermal Growth Factor Receptor Tyrosine Kinase Inhibitors in Lung Cancer Treatment
Imana, Shabrina N.; Ningsih, Eka G.; Tambunan, Usman S.F.
Pakistan Journal of Biological Sciences 23 (2020567-574 doi
 
Prediction of material foundation of Ling-Gui-Zhu-Gan decoction for chronic heart failure based on molecular docking
Zhou, Peng; Huang, Jin-Ling
Pakistan Journal of Pharmaceutical Sciences 33 (20201459-1464
 
Biological activity of esters of quinoxaline-7-carboxylate 1,4-di-N-oxide against E. histolytica and their analysis as potential thioredoxin reductase inhibitors
Soto-Sánchez, Jacqueline; Caro-Gómez, Luis A.; Paz-González, Alma D.; Marchat, Laurence A.; Rivera, Gildardo; Moo-Puc, Rosa; Arias, Diego G.; Ramírez-Moreno, Esther
Parasitology Research (2020doi
 
Efflux MexAB-Mediated Resistance in P. aeruginosa Isolated from Patients with Healthcare Associated Infections
Kishk, Rania M.; Abdalla, Mohamed O.; Hashish, Abdullah A.; Nemr, Nader A.; El Nahhas, Nihal; Alkahtani, Saad; Abdel-Daim, Mohamed M.; Kishk, Safaa M.
Pathogens 9 (6) (2020doi
 
In Vitro Characterization of Multidrug-Resistant Influenza A(H1N1)pdm09 Viruses Carrying a Dual Neuraminidase Mutation Isolated from Immunocompromised Patients
Takashita, Emi; Fujisaki, Seiichiro; Yokoyama, Masaru; Shirakura, Masayuki; Morita, Hiroko; Nakamura, Kazuya; Kishida, Noriko; Kuwahara, Tomoko; Sato, Hironori; Doi, Ikuko; Sato, Yuji; Takao, Shinichi; Shimazu, Yukie; Shimomura, Takeshi; Ito, Takuo; Watanabe, Shinji; Odagiri, Takato; on behalf of The Influenza Virus Surveillance Group of, Japan
Pathogens 9 (9) (2020doi
 
Identification and functional characterization of a β-glucosidase from Bacillus tequelensis BD69 expressed in bacterial and yeast heterologous systems
Raza, Ahmad; Pothula, Ratnasri; Abdelgaffar, Heba; Bashir, Saira; Jurat-Fuentes, Juan Luis
PeerJ 8 (2020e8792 doi
 
Synthesis and biological evaluation of small molecule modulators of CDK8/Cyclin C complex with phenylaminoquinoline scaffold
Al-Sanea, Mohammad M.
PeerJ 8 (2020e8649 doi
 
Design, synthesis and evaluation of E2-25K derived stapled peptides
Watson, Morag E.; Scott, Daniel; Jamieson, Craig; Layfield, Robert; Mason, Andrew M.
Peptide Science n/a (n/a) (2020e24158 doi
 
Peptides to Combat Viral Infectious Diseases
Al-Azzam, Shams; Ding, Yun; Liu, Jinsha; Pandya, Priyanka; Ting, Joey Paolo; Afshar, Sepideh
Peptides (2020170402 doi
 
Identification and in vivo validation of a 9-mer peptide derived from FSHβ with FSHR antagonist activity
Prabhudesai, Kaushiki S.; Raje, Sahil; Dhamanaskar, Ankita; Modi, Deepak; Dighe, Vikas; Contini, Alessandro; Idicula-Thomas, Susan
Peptides (2020170367 doi
 
Virtual Screening, Synthesis, and Bioactivity Evaluation for the Discovery of β-N-acetyl-D-hexosaminidase Inhibitors
Dong, Yawen; Hu, Song; Zhao, Xiao; He, Qi; Yang, Qing; Zhang, Li
Pest Management Science n/a (n/a) (2020doi
 
A revised model of fungicide translaminar activity
Klittich, Carla J. R.; Wang, Nick X.; Zhang, Yu; Rowland, L. Boyd
Pesticide Biochemistry and Physiology (2020104597 doi
 
Neuronal α2δ proteins and brain disorders
Ablinger, Cornelia; Geisler, Stefanie M.; Stanika, Ruslan I.; Klein, Christian T.; Obermair, Gerald J.
Pflügers Archiv (2020doi
 
Three New Cholinesterase Inhibitory Cassioates from Cassia Fistula
Aftab, Zahida; Bushra; Khan, Hidayatullah; Khan, Dil Faraz; Khan, Asifullah; Ullah, Hamid; Shahnaz; Khan, Shafiullah
Pharmaceutical Chemistry Journal (2020doi
 
Design, Synthesis and Biochemical Evaluation of Novel Ethanoanthracenes and Related Compounds to Target Burkitt’s Lymphoma
Byrne, J. Andrew; Bright, A. Sandra; McKeown, P. James; O’Brien, E. John; Twamley, Brendan; Fayne, Darren; Williams, C. D.; Meegan, J. Mary
Pharmaceuticals 13 (1) (2020doi
 
New Insights into the Stereochemical Requirements of the Bombesin BB1 Receptor Antagonists Binding
Rasaeifar, Bahareh; Gomez-Gutierrez, Patricia; Perez, Juan J.
Pharmaceuticals 13 (8) (2020doi
 
Preliminary Virtual Screening Studies to Identify GRP78 Inhibitors Which May Interfere with SARS-CoV-2 Infection
Palmeira, Andreia; Sousa, Emília; Köseler, Aylin; Sabirli, Ramazan; Gören, Tarık; Türkçüer, İbrahim; Kurt, Özgür; Pinto, Madalena M.; Vasconcelos, M. H.
Pharmaceuticals 13 (6) (2020doi
 
Improved Surface Display of Human Hyal1 and Identification of Testosterone Propionate and Chicoric Acid as New Inhibitors
Lengers, Isabelle; Herrmann, Fabian; Le Borgne, Marc; Jose, Joachim
Pharmaceuticals 13 (4) (2020doi
 
Antiproliferative and Carbonic Anhydrase II Inhibitory Potential of Chemical Constituents from Lycium shawii and Aloe vera: Evidence from In Silico Target Fishing and In Vitro Testing
Ur Rehman, Najeeb; Halim, A. Sobia; Khan, Majid; Hussain, Hidayat; Yar Khan, Husain; Khan, Ajmal; Abbas, Ghulam; Rafiq, Kashif; Al-Harrasi, Ahmed
Pharmaceuticals 13 (5) (2020doi
 
Antiproliferative Activity of Secondary Metabolites from Zanthoxylum zanthoxyloides Lam: In vitro and in silico Studies
Moses, Andima; Paolo, Coghi; Li Jun, Yang; Vincent, Wong; Chrispus Mutuku, Ngule; Matthias, Heydenreich; Albert Jairo, Ndakala; Abiy, Yenesew; Solomon, Derese
Pharmacognosy Communications 10 (1) (2020doi
 
CYP2J2 Molecular Recognition: A New Axis for Therapeutic Design
Das, Aditi; Weigle, Austin T.; Arnold, William R.; Kim, Justin S.; Carnevale, Lauren N.; Huff, Hannah C.
Pharmacology & Therapeutics (2020107601 doi
 
Zinc(II), copper(II) and nickel(II) ions improve the selectivity of tetra-cationic platinum(II) porphyrins in photodynamic therapy and stimulate antioxidant defenses in the metastatic melanoma lineage (A375)
Klein Couto, Gabriela; Rodrigues, João Carlos; Pacheco, Bruna Silveira; Damé, Lucas; Paschoal, Júlia Damé; Seixas, Fabiana Kommling; Acunha, Thiago V.; Iglesias, Bernardo; Collares, Tiago
Photodiagnosis and Photodynamic Therapy (2020101942 doi
 
Deep-learning- and pharmacophore-based prediction of RAGE inhibitors
Huang, David Z; Kouznetsova, Valentina L; Tsigelny, Igor F
Physical Biology (2020doi
 
Amomutsaokols A–K, diarylheptanoids from Amomum tsao-ko and their α-glucosidase inhibitory activity
He, Xiao-Feng; Wang, Hui-Mei; Geng, Chang-An; Hu, Jing; Zhang, Xue-Mei; Guo, Yuan-Qiang; Chen, Ji-Jun
Phytochemistry 177 (2020112418 doi
 
Hyperelodiones A-C, monoterpenoid polyprenylated acylphoroglucinols from Hypericum elodeoides, induce cancer cells apoptosis by targeting RXRα
Qiu, Daren; Zhou, Mi; Chen, Junjie; Wang, Guanghui; Lin, Ting; Huang, Yujie; Yu, Furong; Ding, Rong; Sun, Cuiling; Tian, Wenjing; Chen, Haifeng
Phytochemistry 170 (2020112216 doi
 
Natural Polyketides Isolated from the Endophytic Fungus Phomopsis sp. CAM212 with a Semisynthetic Derivative Downregulating the ERK/IκBα Signaling Pathways
Jouda, Jean-Bosco; Njoya, Emmanuel Mfotie; Tanemossu Fobofou, Serge Alain; Zhou, Zong Yuan; Qiang, Zhe; Djama Mbazoa, Céline; Brandt, Wolfgang; Zhang, Guo-lin; Wandji, Jean; Wang, Fei
Planta Medica (2020doi
 
Synthesis, crystal structure and DNA binding of a new Ni(II) coordination compound based on 4-(1-naphthylvinyl)pyridine ligand
Akhtaruzzaman; Khan, Samim; Alothman, Asma A.; Dutta, Basudeb; Mohammad Wabaidur, Saikh; Mafiz Alam, Sk; Maidul Islam, Md; Hedayetullah Mir, Mohammad
Polyhedron (2020114777 doi
 
Synthesis and characterization of a hydrogen bonded metal-organic cocrystal: exploration of its DNA binding study
Khan, Samim; Alothman, Zeid Abdullah; Mohammad, Mukti; Islam, Md Sanaul; Slawin, Alexandra; Wabaidur, Saikh Mohammad; Islam, Md Maidul; Mir, Mohammad Hedayetullah
Polyhedron (2020114454 doi
 
Involvement of Nrf2 and Keap1 in the Activation of Antioxidant Responsive Element (ARE) by Chemopreventive Agent Peptides from Soft-shelled Turtle
Wang, Nan; Wang, Wei; Sadiq, Faizan Ahmed; Wang, Shilei; Caiqin, Liu; Jianchang, Jin
Process Biochemistry (2020doi
 
Conformational selection of allergen-antibody complexes—surface plasticity of paratopes and epitopes
Fernández-Quintero, Monica L.; Loeffler, Johannes R.; Waibl, Franz; Kamenik, Anna S.; Hofer, Florian; Liedl, Klaus R.
Protein Engineering, Design and Selection 32 (11) (2020513-523 doi
 
Antibody humanization—the Influence of the antibody framework on the CDR-H3 loop ensemble in solution
Fernández-Quintero, Monica L.; Heiss, Martin C.; Liedl, Klaus R.
Protein Engineering, Design and Selection (2020doi
 
Computer-guided library generation applied to the optimization of single-domain antibodies
Akiba, Hiroki; Tamura, Hiroko; Caaveiro, Jose M. M.; Tsumoto, Kouhei
Protein Engineering, Design and Selection (2020doi
 
Expression and characterization of l-arabinose isomerase from Geobacillus stearothermophilus for improved activity under acidic condition
Laksmi, Fina Amreta; Arai, Shigeki; Arakawa, Tsutomu; Tsurumaru, Hirohito; Nakamura, Yoshitaka; Saksono, Budi; Tokunaga, Masao; Ishibashi, Matsujiro
Protein Expression and Purification 175 (2020105692 doi
 
Molecular Dynamics Analysis of The Binding of Human Interleukin-6 with Interleukin-6 α-Receptor
Gupta, Madhulika; Ha, Khanh; Agarwal, Rupesh; Quarles, L. Darryl; Smith, Jeremy C.
Proteins: Structure, Function, and Bioinformatics n/a (n/a) (2020doi
 
A new method for protein characterization and classification using geometrical features for 3D face analysis: an example of tubulin structures
Di Grazia, Luca; Aminpour, Maral; Vezzetti, Enrico; Rezania, Vahid; Marcolin, Federica; Tuszynski, Jack Adam
Proteins: Structure, Function, and Bioinformatics n/a (n/a) (2020doi
 
Energetic contributions of amino acid residues and its cross-talk (ECONTACT) to delineate ligand binding mechanism
Kumar, Sivakumar Prasanth; Patel, Chirag N.; Rawal, Rakesh M.; Pandya, Himanshu A.
Proteins: Structure, Function, and Bioinformatics n/a (n/a) (2020doi
 
VH-VL interdomain dynamics observed by computer simulations and NMR
Fernández-Quintero, Monica L.; Hoerschinger, Valentin J.; Lamp, Leonida M.; Bujotzek, Alexander; Georges, Guy; Liedl, Klaus R.
Proteins: Structure, Function, and Bioinformatics n/a (n/a) (2020doi
 
EXPRESS: S1P Receptor-Independent Lung Endothelial Cell Barrier Disruption Induced by FTY720 Regioisomers
Camp, Sara M.; Marciniak, Alexander; Chiang, Eddie T.; Garcia, Alexander N.; Bittman, Robert; Polt, Robin; Perez, Ruth G.; Dudek, Steven; Garcia, Joe G. N.
Pulmonary Circulation (20202045894020905521 doi
 
Sphingosine-1-phosphate receptor-independent lung endothelial cell barrier disruption induced by FTY720 regioisomers
Camp, Sara M.; Marciniak, Alexander; Chiang, Eddie T.; Garcia, Alexander N.; Bittman, Robert; Polt, Robin; Perez, Ruth G.; Dudek, Steven M.; Garcia, Joe G. N.
Pulmonary Circulation 10 (1) (202010.1177_2045894020905521 doi
 
Synthesis, X-ray crystal structure elucidation and Hirshfeld surface analysis of N-((4-(1H-benzo[d]imidazole-2-yl)phenyl)carbamothioyl)benzamide: investigations for elastase inhibition, antioxidant and DNA binding potentials for biological applications
Arshad, Nasima; Rafiq, Mamoona; Ujan, Rabail; Saeed, Aamer; Farooqi, Shahid I.; Perveen, Fouzia; Channar, Pervaiz Ali; Ashraf, Saba; Abbas, Qamar; Ahmed, Ashfaq; Hokelek, Tuncer; Kaur, Manpreet; Jasinski, Jerry P.
RSC Advances 10 (35) (202020837-20851 doi
 
Molecular modeling provides a structural basis for PERK inhibitor selectivity towards RIPK1
Chintha, Chetan; Carlesso, Antonio; Gorman, Adrienne M.; Samali, Afshin; Eriksson, Leif A.
RSC Advances 10 (1) (2020367-375 doi
 
Inhibition of SARS-CoV-2 main protease by phenolic compounds from Manilkara hexandra (Roxb.) Dubard assisted by metabolite profiling and in silico virtual screening
Abd El-Mordy, Fatma M.; El-Hamouly, Mohamed M.; Ibrahim, Magda T.; El-Rheem, Gehad Abd; Aly, Omar M.; Abd El-kader, Adel M.; Youssif, Khayrya A.; Abdelmohsen, Usama Ramadan
RSC Advances 10 (53) (202032148-32155 doi
 
Design, synthesis, and biological evaluation of novel arylcarboxamide derivatives as anti-tubercular agents
Alsayed, Shahinda S. R.; Lun, Shichun; Luna, Giuseppe; Beh, Chau Chun; Payne, Alan D.; Foster, Neil; Bishai, William R.; Gunosewoyo, Hendra
RSC Advances 10 (13) (20207523-7540 doi
 
Saccharomonosporine A inspiration; synthesis of potent analogues as potential PIM kinase inhibitors
AboulMagd, Asmaa M.; Hassan, Hossam M.; Sayed, Ahmed M.; Abdelmohsen, Usama Ramadan; Abdel-Rahman, Hamdy M.
RSC Advances 10 (12) (20206752-6762 doi
 
Rubia tinctorum root extracts: chemical profile and management of type II diabetes mellitus
Eltamany, Enas E.; Nafie, Mohamed S.; Khodeer, Dina M.; El-Tanahy, Aya H. H.; Abdel-Kader, Maged S.; Badr, Jihan M.; Abdelhameed, Reda F. A.
RSC Advances 10 (41) (202024159-24168 doi
 
New marine-derived indolymethyl pyrazinoquinazoline alkaloids with promising antimicrobial profiles
Long, Solida; Resende, Diana I. S. P.; Palmeira, Andreia; Kijjoa, Anake; Silva, Artur M. S.; Tiritan, Maria Elizabeth; Pereira-Terra, Patrícia; Freitas-Silva, Joana; Barreiro, Sandra; Silva, Renata; Remião, Fernando; Pinto, Eugénia; Martins da Costa, Paulo; Sousa, Emília; Pinto, Madalena M. M.
RSC Advances 10 (52) (202031187-31204 doi
 
Triple-negative breast cancer suppressive activities, antioxidants and pharmacophore model of new acylated rhamnopyranoses from Premna odorata
Elmaidomy, Abeer H.; Mohammed, Rabab; Owis, Asmsaa I.; Hetta, Mona H.; AboulMagd, Asmaa M.; Siddique, Abu Bakar; Abdelmohsen, Usama Ramadan; Rateb, Mostafa E.; El Sayed, Khalid A.; Hassan, Hossam M.
RSC Advances 10 (18) (202010584-10598 doi
 
Sophora interrupta Bedd. root-derived flavonoids as prominent antiviral agents against Newcastle disease virus
Bhuvaneswar, Cherukupalle; Rammohan, Aluru; Bhaskar, Baki Vijaya; Babu, Pappithi Ramesh; Naveen, Gujjar; Gunasekar, Duvvuru; Madhuri, Subbiah; Reddanna, Pallu; Rajendra, Wudayagiri
RSC Advances 10 (55) (202033534-33543 doi
 
Photocatalytic and bactericidal properties and molecular docking analysis of TiO2 nanoparticles conjugated with Zr for environmental remediation
Ikram, M.; Hassan, J.; Raza, A.; Haider, A.; Naz, S.; Ul-Hamid, A.; Haider, J.; Shahzadi, I.; Qamar, U.; Ali, S.
RSC Advances 10 (50) (202030007-30024 doi
 
In silico and in vitro metabolism of ribociclib: a mass spectrometric approach to bioactivation pathway elucidation and metabolite profiling
Alsubi, Thamer A.; Attwa, Mohamed W.; Bakheit, Ahmed H.; Darwish, Hany W.; Abuelizz, Hatem A.; Kadi, Adnan A.
RSC Advances 10 (38) (202022668-22683 doi
 
Synthetic inhibitor leads of human tropomyosin receptor kinase A (hTrkA)
Subramanian, Govindan; Vairagoundar, Rajendran; Bowen, Scott J.; Roush, Nicole; Zachary, Theresa; Javens, Christopher; Williams, Tracey; Janssen, Ann; Gonzales, Andrea
RSC Medicinal Chemistry (2020doi
 
A benzoxazole derivative as an inhibitor of anaerobic choline metabolism by human gut microbiota
Gabr, Moustafa T.; Machalz, David; Pach, Szymon; Wolber, Gerhard
RSC Medicinal Chemistry (2020doi
 
Identification of S419 on human serum albumin as a novel biomarker for sarin and cyclosarin exposure
Fu, Feiyan; Liu, Haibo; Lu, Xiaogang; Zhang, Ruihua; Li, Liqin; Gao, Runli; Xie, Jianwei; Wang, Hongmei; Pei, Chengxin
Rapid Communications in Mass Spectrometry n/a (n/a) (2020e8721 doi
 
INHIBITORY OF α-GLUCOSIDASE AND MOLECULAR  DOCKING OF WHITE TEA POLYPHENOL (Camellia sinensis): COMPARISON OF SEVERAL SOLVENT MODIFICATIONS AND CHEMOMETRICS APPROACH
Shiyan, Shaum; Pratiwi, Fitrya; Pratiwi, Arimia; Pratiwi, Galih
Rasayan Journal of Chemistry 13 (20201472-1477 doi
 
The Molecular Docking of Flavonoids Isolated from Daucus carota as a Dual Inhibitor of MDM2 and MDMX
Ijaz, Muhammad; Noor, Rahman; Gul, E. Nayab; Sadaf, Niaz; Mohibullah, Shah; Sahib Gul, Afridi; Haroon, Khan; Daglia, Maria; Capanoglu, Esra
Recent Patents on Anti-Cancer Drug Discovery 15 (20201-1 doi
 
Distinguishing mode of action of compounds inducing craniofacial malformations in zebrafish embryos to support dose-response modeling in combined exposures
Heusinkveld, Harm J.; Schoonen, Willem G.; Hodemaekers, Hennie M.; Nugraha, Ananditya; Sirks, Jan-Jaap; Veenma, Vivianne; Sujan, Carina; Pennings, Jeroen L. A.; Wackers, Paul F.; Palazzolo, Luca; Eberini, Ivano; Rorije, Emiel; der Ven, Leo T. M. van
Reproductive Toxicology (2020doi
 
Curcumin and its Analogue Targeting β-Catenin and GSK-3β in Wnt Signaling Pathways: In Vitro and In Silico Study
Murwanti, Retno; Kholifah, Eva; Sudarmanto, B. S. Ari; Hermawan, Adam
Research Journal of Pharmacy and Technology 13 (20201715-1719 doi
 
In Vitro and In Silico Studies of Secang Wood (Caesalpinia sappan L.) Extracts and Brazilin as Natural Phosphodiesterase-1 (PDE1) Inhibitor for Herbal Cognitive Enhancer Development
Nanang, Helmi Fakhrudin; Arief, Nurrochmad; Arie, Sudarmanto B.S.; Zullies, Ikawati
Research Journal of Pharmacy and Technology 13 (20202269-2274 doi
 
Identification of Novel Peptides Targeting DNA Methyltransferase 1 (DNMT-1) for Breast Cancer Treatment
Saragih, Mutiara; Stephanie, Filia; Alkaff, Ahmad H.; Tambunan, Usman S. F.
Revista Brasileira de Farmacognosia (2020doi
 
Structure-Activity Relationship and Pharmacological Evaluation of 4-[2-(3,5-Dimethoxy-phenyl)-vinyl]-phenylacetamide as Cholesterol Ester Transfer Protein Inhibitor
Lin, Xiaohui; Zhang, Qian; Zhang, Ji-yan; Hu, Xiao; Zhang, Yi; Li, Jian-ping; Zhang, Ming-yue
Revista Brasileira de Farmacognosia 30 (3) (2020350-356 doi
 
In vivo anti-nociceptive potential and cyclooxygenases 1 and 2 selectivity of di-naphthodiospyrols from Diospyros lotus
Bawazeer, Saud; Rauf, Abdur; Naz, Saima; Khalil, Anees Ahmed; Mabkhot, Yahia Nasser; Asayari, Abdulrhman; Muhsinah, Abdullatif Bin; Algarni, Hamed; Al-Tawaha, Abdel Rahman; Muhammad, Naveed; Rehman, Ashfaq Ur; Wadood, Abdul; Plygun, Sergey; Shariati, Mohammad Ali
Revista Brasileira de Farmacognosia (2020doi
 
Sesquiterpene Coumarins from Ferula narthex 15-LOX, α-Glucosidase Inhibition and Molecular Docking Studies
Amin, Adnan; Hanif, Muhammad; Rafey, Abdul; Zaib, Sumera; Bakhsh, Sattar; Ramzan, Muhammad; Zaman, Ali; Rehman, Fazal Ur; Iqbal, Jamshed; Pieters, Luc
Revista Brasileira de Farmacognosia (2020doi
 
Design, synthesis, molecular modelling and in vitro screening of monoamine oxidase inhibitory activities of novel quinazolyl hydrazine derivatives
Amer, Adel; Hegazi, Abdelrahman H.; Alshekh, Mohammed Khalil; Ahmed, Hany E. A.; Soliman, Saied M.; Maniquet, Antonin; Ramsay, Rona R.
Royal Society Open Science 7 (4) 200050 doi
 
Spectroscopic and molecular docking studies reveal binding characteristics of nazartinib (EGF816) to human serum albumin
Almehizia, Abdulrahman A.; AlRabiah, Haitham; Bakheit, Ahmed H.; Hassan, Eman S. G.; Herqash, Rashed N.; Abdelhameed, Ali Saber
Royal Society Open Science 7 (1) (2020191595 doi
 
New Polysubstituted Pyrazole Derivatives: Synthesis and Cytotoxicity Studies
Khalifa, N. M.; Fahmy, H. H.; Nossier, E. S.; Al-Omar, M. A.; Amr, A. E.
Russian Journal of General Chemistry 90 (6) (20201062-1068 doi
 
Synthesis and Anti-Proliferative Activity of Novel Tricyclic Compounds Derived from 2-Substituted 1,3-Indandione
Abd-Elghaffar, H. S.; El-Hashash, M. A.; Mohamed, S. F.; Ibrahim, A. A.; Amr, A. E.; Al-Omar, M. A.; Nossier, E. S.
Russian Journal of General Chemistry 90 (4) (2020686-696 doi
 
In silico guided designing of 4-(1H-benzo[d]imidazol-2-yl)phenol-based mutual-prodrugs of NSAIDs: synthesis and biological evaluation
Arora, M.; Choudhary, S.; Silakari, O.
SAR and QSAR in Environmental Research (20201-24 doi
 
2D QSAR studies on a series of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one as CETP inhibitors
Bitam, S.; Hamadache, M.; Salah, H.
SAR and QSAR in Environmental Research (20201-16 doi
 
Quantitative structure–property relationship of distribution coefficients of organic compounds
Liu, Y.; Yu, X.; Chen, J.
SAR and QSAR in Environmental Research (20201-12 doi
 
Based on Principles and Insights of COVID-19 Epidemiology, Genome Sequencing, and Pathogenesis: Retrospective Analysis of Sinigrin and ProlixinRX (Fluphenazine) Provides Off-Label Drug Candidates
Nazeam, Jilan; Mohammed, Esraa Z.; Raafat, Mariam; Houssein, Mariam; Elkafoury, Asmaa; Hamdy, Dina; Jamil, Lina
SLAS DISCOVERY: Advancing the Science of Drug Discovery (20202472555220950236 doi
 
In silico evaluation of antimicrobial, antihyaluronidase and bioavailability parameters of rosmarinic acid in Perilla frutescens leaf extracts
Li, Hui-Zhen; Ren, Zhiqing; Reddy, N. V.; Hou, Tianyu; Zhang, Zhi-Jun
SN Applied Sciences 2 (9) (20201547 doi
 
Identification of pyrazolotriazinones as potential agents for hyperuricemia treatment by using in vitro and in silico studies
Sciú, M. Lourdes; Santi, M. Daniela; Cantero, Jorge; Colomer, Juan P.; Paulino-Zunini, Margot; Ortega, M. Gabriela; Moyano, E. Laura
SN Applied Sciences 2 (7) (20201298 doi
 
Bioassay-guided isolation of anti-hepatitis B virus flavonoid myricetin-3-O-rhamnoside along with quercetin from Guiera senegalensis leaves
Parvez, Mohammad K.; Al-Dosari, Mohammed S.; Arbab, Ahmed H.; Al-Rehaily, Adnan J.; Abdelwahid, Mazin A. S.
Saudi Pharmaceutical Journal (2020doi
 
Formulation and Evaluation of Cyclodextrin-Based Nanosponges of Griseofulvin as Pediatric Oral Liquid Dosage Form for Enhancing Bioavailability and Masking Bitter Taste
Omar, Samia M.; Ibrahim, Fares; Ismail, Aliaa
Saudi Pharmaceutical Journal (2020doi
 
Design of an in vitro biocatalytic cascade for the manufacture of islatravir
Huffman, Mark A.; Fryszkowska, Anna; Alvizo, Oscar; Borra-Garske, Margie; Campos, Kevin R.; Canada, Keith A.; Devine, Paul N.; Duan, Da; Forstater, Jacob H.; Grosser, Shane T.; Halsey, Holst M.; Hughes, Gregory J.; Jo, Junyong; Joyce, Leo A.; Kolev, Joshua N.; Liang, Jack; Maloney, Kevin M.; Mann, Benjamin F.; Marshall, Nicholas M.; McLaughlin, Mark; Moore, Jeffrey C.; Murphy, Grant S.; Nawrat, Christopher C.; Nazor, Jovana; Novick, Scott; Patel, Niki R.; Rodriguez-Granillo, Agustina; Robaire, Sandra A.; Sherer, Edward C.; Truppo, Matthew D.; Whittaker, Aaron M.; Verma, Deeptak; Xiao, Li; Xu, Yingju; Yang, Hao
Science 366 (6470) (20191255 doi
 
Monitoring the Heavy Metal Lead Inside Living Drosophila with a FRET-Based Biosensor
Yang, De-Ming; Manurung, V. Robeth; Lin, Yu-Syuan; Chiu, Tai-Yu; Lai, Wei-Qun; Chang, Yu-Fen; Fu, Tsai-Feng
Sensors 20 (6) (2020doi
 
A DNAzyme-rGO coupled fluorescence assay for T4PNK activity in vitro and intracellular imaging
Luo, Ruxin; Zhou, Hongyan; Dang, Wenya; Long, Ying; Tong, Chunyi; Xie, Qian; Daniyal, Muhammad; Liu, Bin; Wang, Wei
Sensors and Actuators B: Chemical (2020127884 doi
 
Parathyroid Hormone Derivative with Reduced Osteoclastic Activity Promoted Bone Regeneration via Synergistic Bone Remodeling and Angiogenesis
Huang, Jinghuan; Lin, Dan; Wei, Zhanying; Li, Qi; Zheng, Jin; Zheng, Qixin; Cai, Lin; Li, Xiaolin; Yuan, Yuan; Li, Jingfeng
Small n/a (n/a) (20201905876 doi
 
Crystal structural and in silico studies of Schiff bases derived from 4-aminoantipyrine
Ossai, Valentine; Obiefuna, Ayogu Patrick; Laraps, Bulus Caleb; Okenyeka, Obinna Ugochukwu; Ezeorah, Julius Chigozie; Dege, Necmi; Ibezim, Akachukwu; Lutter, Michael; Jurkschat, Klaus; Obasi, Nnamdi Lawrence
Solid State Sciences 106 (2020106293 doi
 
Neuroprotective effects of pulicaria undulata essential oil in rotenone model of parkinson's disease in rats: Insights into its anti-inflammatory and anti-oxidant effects
Issa, Marwa Y.; Ezzat, Marwa I.; Sayed, Rabab H.; Elbaz, Eman M.; Omar, Farghaly A.; Mohsen, Engy
South African Journal of Botany 132 (2020289-298 doi
 
Metabolic profiling, histopathological anti-ulcer study, molecular docking and molecular dynamics of ursolic acid isolated from Ocimum forskolei Benth. (family Lamiaceae)
Zahran, Eman Maher; Abdelmohsen, Usama Ramadan; Ayoub, Ahmed Taha; Salem, M. Alaraby; Khalil, Hany Ezzat; Desoukey, Samar Yehia; Fouad, Mostafa Ahmed; Kamel, Mohamed Salah
South African Journal of Botany 131 (2020311-319 doi
 
A comprehensive study on narcissus tazetta subsp. tazetta L.: Chemo-profiling, isolation, anticholinesterase activity and molecular docking of amaryllidaceae alkaloids
Karakoyun, Ç; Bozkurt, B.; Çoban, G.; Masi, M.; Cimmino, A.; Evidente, A.; Unver Somer, N.
South African Journal of Botany 130 (2020148-154 doi
 
Diketopeprazin and Methyl-5-docosenoate from endophytic fungi Aureobasidium pollulan BSS6 with α-Glucosidase inhibition and its validation through molecular docking
Al-Hosni, Saif; Rizvi, Tania Shamim; Khan, Ajmal; Ali, Liaqat; Rehman, Najeeb Ur; Rashid, Umer; Hussian, Javid; Khan, Abdul Latif; Al-Harrasi, Ahmed
South African Journal of Botany (2020doi
 
A Spectroscopic, Thermodynamic and Molecular Docking  Study of the Binding Mechanism of Dapoxetine with Calf Thymus DNA
Alsaif, Nawaf A.; Al-Mehizia, Abdurrahman A.; Bakheit, Ahmed H.; Zargar, Seema; Wani, Tanveer A.
South African Journal of Chemistry 73 (202044-50 doi
 
Carbazole derivatives containing chalcone analogues targeting topoisomerase II inhibition: First principles characterization and QSAR modelling
Ghamri, M.; Harkati, D.; Belaidi, S.; Boudergua, S.; Said, R. Ben; Linguerri, R.; Chambaud, G.; Hochlaf, M.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2020118724 doi
 
An enhanced first derivative synchronous spectrofluorimetric method for determination of the newly co-formulated drugs, amlodipine and celecoxib in pharmaceutical preparation and human plasma
Attala, Khaled; Eissa, Maya S.; Hasan, Mohamed A.; El-Henawee, Magda M.; Abd El-Hay, Soad S.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2020118533 doi
 
Poziotinib and bovine serum albumin binding characterization and influence of quercetin, rutin, naringenin and sinapic acid on their binding interaction
Zargar, Seema; Alamery, Salman; Bakheit, Ahmed H.; Wani, Tanveer A.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2020118335 doi
 
SAR based in-vitro anticholinesterase and molecular docking studies of nitrogenous progesterone derivatives
Amin, Muafia Jabeen; Miana, Ghulam Abbas; Rashid, Umer; Rahman, Khondaker Miraz; Khan, Hidayat-ullah; Sadiq, Abdul
Steroids 158 (2020108599 doi
 
A molecular docking simulation study on potent inhibitors against Rhizoctonia solani and Magnaporthe oryzae in rice: silver-tetrylene and bis-silver-tetrylene complexes vs. validamycin and tricyclazole pesticides
Thuy, Bui Thi Phuong; My, Tran Thi Ai; Hai, Nguyen Thi Thanh; Loan, Huynh Thi Phuong; Hieu, Le Trung; Hoa, Tran Thai; Bui, Thanh Q.; Tuong, Ho Nhat; Thuy, Nguyen Thi Thu; Dung, Doan Kim; Van Tat, Pham; Quy, Phan Tu; Nhung, Nguyen Thi Ai
Structural Chemistry (2020doi
 
Synthesis, antibacterial evaluation and molecular docking studies of novel series of acridone- 1,2,3-triazole derivatives
Aarjane, Mohammed; Slassi, Siham; Tazi, Bouchra; Maouloua, Mohamed; Amine, Amina
Structural Chemistry (2020doi
 
In silico studies of novel scaffold of thiazolidin-4-one derivatives as anti-Toxoplasma gondii agents by 2D/3D-QSAR, molecular docking, and molecular dynamics simulations
Abdizadeh, Rahman; Hadizadeh, Farzin; Abdizadeh, Tooba
Structural Chemistry (2020doi
 
Acquired Functional Capsid Structures in Metazoan Totivirus-like dsRNA Virus
Okamoto, Kenta; Ferreira, Ricardo J.; Larsson, Daniel S. D.; Maia, Filipe R. N. C.; Isawa, Haruhiko; Sawabe, Kyoko; Murata, Kazuyoshi; Hajdu, Janos; Iwasaki, Kenji; Kasson, Peter M.; Miyazaki, Naoyuki
Structure (2020doi
 
F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening
Wollenhaupt, Jan; Metz, Alexander; Barthel, Tatjana; Lima, Gustavo M. A.; Heine, Andreas; Mueller, Uwe; Klebe, Gerhard; Weiss, Manfred S.
Structure (2020doi
 
Synthesis, cytotoxicity, in-vitro antibacterial screening and in-silico study of novel thieno[2,3-b]pyridines as potential pim-1 inhibitors
Mekky, Ahmed E. M.; Sanad, Sherif M. H.; Said, Ahmed Y.; Elneairy, Mohamed A. A.
Synthetic Communications (20201-14 doi
 
DNAzyme and rGO based fluorescence assay for Fpg activity analysis, drug screening, and bacterial imaging
Qiu, Yixing; Dang, Wenya; Fan, Jialong; Zhou, Ting; Li, Bin; Liu, Yang; Qin, Yan; Tong, Chunyi; Daniyal, Muhammad; Wang, Wei; Liu, Bin
Talanta 218 (2020121158 doi
 
Discovery of high affinity γ-Hydroxybutyrate (GHB) Receptor Ligands for SSADH Deficiency, a Disorder of GABA Metabolism
Chen, Justin; Szlenk, Christopher T.; McConnell, Alice; Roullet, Jean-Baptiste O.; Gibson, K. Michael; Natesan, Senthil
The FASEB Journal 34 (S1) (20201-1 doi
 
Identification of novel interacting regions involving calcineurin and nuclear factor of activated T cells
Kitamura, Noriko; Shindo, Mayumi; Ohtsuka, Jun; Nakamura, Akira; Tanokura, Masaru; Hiroi, Takachika; Kaminuma, Osamu
The FASEB Journal n/a (n/a) (2020doi
 
Development of an in vitro screening assay for PIP5K1α lipid kinase and identification of potent inhibitors
Strätker, Katja; Haidar, Samer; Amesty, Ángel; El-Awaad, Ehab; Götz, Claudia; Estévez-Braun, Ana; Jose, Joachim
The FEBS Journal n/a (n/a) (2020doi
 
Improvement of the novel inhibitor for Mycobacterium enoyl-acyl carrier protein reductase (InhA): a structure–activity relationship study of KES4 assisted by in silico structure-based drug screening
Taira, Junichi; Umei, Tomohiro; Inoue, Keitaro; Kitamura, Mitsuru; Berenger, Francois; Sacchettini, James C.; Sakamoto, Hiroshi; Aoki, Shunsuke
The Journal of Antibiotics (2020doi
 
A novel monoclonal antibody cross-reactive with both human and mouse α9 integrin useful for therapy against rheumatoid arthritis
Torikai, Masaharu; Higuchi, Hirofumi; Yamamoto, Nobuchika; Ishikawa, Daisuke; Fujita, Hirotada; Taguchi, Katsunari; Sakai, Fumihiko; Soejima, Kenji; Nakashima, Toshihiro
The Journal of Biochemistry (2020doi
 
A novel site-specific chemical conjugation of IgG antibodies by affinity peptide for immunoassays
Mori, Satoka; Abe, Arisa; Ishikawa, Naoto; Rafique, Abdur; Ito, Yuji
The Journal of Biochemistry (2020doi
 
Electrosynthesis of a Biaurone by Controlled Dimerization of Flavone: Mechanistic Insight and Large-Scale Application
Hosseini, Seyyedamirhossein; Thapa, Bishnu; Medeiros, Maria Jose; Pasciak, Erick M.; Pence, Michael A.; Twum, Eric B.; Karty, Jonathan A.; Gao, Xinfeng; Mubarak, Mohammad S.; Raghavachari, Krishnan; Peters, Dennis G.
The Journal of Organic Chemistry (2020doi
 
Molecular docking, anti-proliferative activity and induction of apoptosis in human liver cancer cells treated with androstane derivatives: Implication of PI3K/AKT/mTOR pathway
Kattan, Shahad W.; Nafie, Mohamed S.; Elmgeed, Gamal A.; Alelwani, Walla; Badar, Muhammad; Tantawy, Mohamed A.
The Journal of Steroid Biochemistry and Molecular Biology (2020105604 doi
 
Synthesis and applications of theranostic oligonucleotides carrying multiple fluorine atoms
Metelev, Valeriy G.; Bogdanov, Alexei A., Jr.
Theranostics 10 (3) (20201391-1414 doi
 
Estimating the potential toxicity of chiral diclofop-methyl: Mechanistic insight into the enantioselective behavior
Ding, Fei; Peng, Wei; Peng, Yu-Kui; Liu, Bing-Qi
Toxicology 438 (2020152446 doi
 
Tracing and attribution of V-type nerve agents in human exposure by strategy of assessing the phosphonylated and disulfide adducts on ceruloplasmin
Fu, Feiyan; Chen, Jialin; Zhao, Pengcheng; Lu, Xiaogang; Gao, Runli; Chen, Dong; Liu, Haibo; Wang, Hongmei; Pei, Chengxin
Toxicology 430 (2020152346 doi
 
Protein adduct binding properties of tabun-subtype nerve agents after exposure in vitro and in vivo
Fu, Feiyan; Liu, Haibo; Gao, Runli; Zhao, Pengcheng; Lu, Xiaogang; Zhang, Ruihua; Wang, Liangliang; Wang, Hongmei; Pei, Chengxin
Toxicology Letters 321 (20201-11 doi
 
The triphenyltin carboxylate derivative triphenylstannyl 2-(benzylcarbamoyl)benzoate impedes prostate cancer progression via modulation of Akt/FOXO3a signaling
Waseem, Durdana; Khan, Gul Majid; Haq, Ihsan-ul; Rashid, Umer; Syed, Deeba N.
Toxicology and Applied Pharmacology (2020115091 doi
 
Non-peptide molecules in the pedicellariae of Toxopneustes roseus
Robles-Gómez, E. E.; Benítez-Villalobos, F.; Soriano-García, M.; Antúnez-Argüelles, E.
Toxicon (2020doi
 
Evaluation of Existing Models to Estimate Sorption Coefficients for Ionisable Pharmaceuticals in Soils and Sludge
Carter, J. Laura; Wilkinson, L. John; Boxall, B. A. Alistair
Toxics 8 (1) (2020doi
 
Interactions of Destruxin A with Silkworms’ Arginine tRNA Synthetase and Lamin-C Proteins
Wang, Jingjing; Weng, Qunfang; Yin, Fei; Hu, Qiongbo
Toxins 12 (2) (2020doi
 
APETx-Like Peptides from the Sea Anemone Heteractis crispa, Diverse in Their Effect on ASIC1a and ASIC3 Ion Channels
Kalina, S. Rimma; Koshelev, G. Sergey; Zelepuga, A. Elena; Kim, Y. Natalia; Kozlov, A. Sergey; Kozlovskaya, P. Emma; Monastyrnaya, M. Margarita; Gladkikh, N. Irina
Toxins 12 (4) (2020doi
 
New Insights into the Type II Toxins from the Sea Anemone Heteractis crispa
Kalina, Rimma S.; Peigneur, Steve; Zelepuga, Elena A.; Dmitrenok, Pavel S.; Kvetkina, Aleksandra N.; Kim, Natalia Y.; Leychenko, Elena V.; Tytgat, Jan; Kozlovskaya, Emma P.; Monastyrnaya, Margarita M.; Gladkikh, Irina N.
Toxins 12 (1) (2020doi
 
Novel ACE mutations mimicking sarcoidosis by increasing blood ACE levels
Danilov, Sergei M.; Jain, Mark S.; Petukhov, Pavel A.; Goldman, Chananya; DiSanto-Rose, Maria; Vancavage, Rachel; Francuzevitch, Laine Y.; Samokhodskaya, Larisa M.; Kamalov, Armais A.; Arbieva, Zarema H.; Sturrock, Edward D.; Dudek, Steven M.; Judson, Marc A.
Translational Research (2020doi
 
Influenza Hemagglutinin Nanoparticle Vaccine Elicits Broadly Neutralizing Antibodies against Structurally Distinct Domains of H3N2 HA
Portnoff, D. Alyse; Patel, Nita; Massare, J. Michael; Zhou, Haixia; Tian, Jing-Hui; Zhou, Bin; Shinde, Vivek; Glenn, M. Gregory; Smith, Gale
Vaccines 8 (1) (2020doi
 
Prediction of inhibition constants of (R)-3-amidinophenylalanine inhibitors toward factor Xa by 2D-QSAR model
Pham, Thi Bich Van; Hoang, Minh Hao
Vietnam Journal of Science, Technology and Engineering 62 (2) (202024-29 doi
 
Suramin Inhibits Chikungunya Virus Replication by Interacting with Virions and Blocking the Early Steps of Infection
Albulescu, Irina C.; White-Scholten, Leonie; Tas, Ali; Hoornweg, Tabitha E.; Ferla, Salvatore; Kovacikova, Kristina; Smit, Jolanda M.; Brancale, Andrea; Snijder, Eric J.; van Hemert, J. Martijn
Viruses 12 (3) (2020doi
 
Next generation 3D pharmacophore modeling
Schaller, David; Šribar, Dora; Noonan, Theresa; Deng, Lihua; Nguyen, Trung Ngoc; Pach, Szymon; Machalz, David; Bermudez, Marcel; Wolber, Gerhard
WIREs Computational Molecular Science 10 (4) (2020e1468 doi
 
Differences in efficacy, resistance mechanism and target protein interaction between two PPO inhibitors in Palmer amaranth (Amaranthus palmeri)
Wu, Chenxi; Goldsmith, Michael-Rock; Pawlak, John; Feng, Paul; Smith, Stacie; Navarro, Santiago; Perez-Jones, Alejandro
Weed Science 68 (2) (2020105-115 doi
 
Identification of 6-(piperazin-1-yl)-1,3,5-triazine as a chemical scaffold with broad anti-schistosomal activities
Padalino, G.; Chalmers, I. W.; Brancale, A.; Hoffmann, K. F.
Wellcome Open Research 5 (2020169 doi
 
Preference for O-demethylation reactions in the oxidation of 2´-, 3´-, and 4´-methoxyflavones by human cytochrome P450 enzymes
Nagayoshi, Haruna; Murayama, Norie; Tsujino, Masaki; Takenaka, Shigeo; Katahira, Jun; Kim, Vitchan; Kim, Donghak; Komori, Masayuki; Yamazaki, Hiroshi; Guengerich, F. Peter; Shimada, Tsutomu
Xenobiotica (20201-42 doi
 
Predicting Antibody Developability Profiles Through Early Stage Discovery Screening
Bailly, Marc; Mieczkowski, Carl; Juan, Veronica; Metwally, Essam; Tomazela, Daniela; Baker, Jeanne; Uchida, Makiko; Kofman, Ester; Raoufi, Fahimeh; Motlagh, Soha; Yu, Yao; Park, Jihea; Raghava, Smita; Welsh, John; Rauscher, Michael; Raghunathan, Gopalan; Hsieh, Mark; Chen, Yi-Ling; Nguyen, Hang Thu; Nguyen, Nhung; Cipriano, Dan; Fayadat-Dilman, Laurence
mAbs 12 (1) (20201743053 doi
 
Dissecting the molecular basis of high viscosity of monospecific and bispecific IgG antibodies
Tilegenova, Cholpon; Izadi, Saeed; Yin, Jianping; Huang, Christine S.; Wu, Jiansheng; Ellerman, Diego; Hymowitz, Sarah G.; Walters, Benjamin; Salisbury, Cleo; Carter, Paul J.
mAbs 12 (1) (20201692764 doi
 
Unstable Mechanisms of Resistance to Inhibitors of Escherichia coli Lipoprotein Signal Peptidase
Pantua, Homer; Skippington, Elizabeth; Braun, Marie-Gabrielle; Noland, Cameron L.; Diao, Jingyu; Peng, Yutian; Gloor, Susan L.; Yan, Donghong; Kang, Jing; Katakam, Anand Kumar; Reeder, Janina; Castanedo, Georgette M.; Garland, Keira; Komuves, Laszlo; Sagolla, Meredith; Austin, Cary D.; Murray, Jeremy; Xu, Yiming; Modrusan, Zora; Xu, Min; Hanan, Emily J.; Kapadia, Sharookh B.
mBio 11 (5) (2020e02018-20 doi
 
GLUCOAMYLASE BLENDS
Sharma, Vivek (Fremont, CA, US), Teunissen, Paula Johanna Maria (San Jose, CA, US)
DANISCO US INC (Palo Alto, CA, US) (2020)
 
ALKYL CHAIN MODIFIED IMIDAZOQUINOLINE TLR7/8 AGONIST COMPOUNDS AND USES THEREOF
Chipman, Stewart D. (Bainbridge Island, WA, US), Demattei, John (Berthoud, CO, US), Kiwan, Radwan (Richmond, CA, US), Kachura, Melissa A. (Berkeley, CA, US)
DYNAVAX (Emeryville CA) (2020)
 
Chapter 11
Atta Ur, Rahman; Badawy, Mohamed E. I.
Studies in Natural Products Chemistry 64 Elsevier (2020321-364 doi
 
ANTIGEN BINDING MOLECULES AND METHODS OF USE THEREOF
Wiltzius, Jed (Winchester, MA, US), Sievers, Stuart (Van Nuys, CA, US), Perez Garcia, Arianne (Woodland Hills, CA, US)
Kite Pharma, Inc. (Santa Monica, CA, US) (2020)
 
SURVIVIN-TARGETING ANTI-TUMOR AGENTS AND USES THEREOF
Zhang, Jian-ting (Carmel, IN, US), Jing-yuan, Liu (Carmel, IN, US)
Indiana University Research and Technology Corporation (2020)
 
ENGINEERED POLYPEPTIDES
Chen, Xiaocheng (South San Francisco, CA, US), Kariolis, Mihalis (South San Francisco, CA, US), Wells, Robert C. (South San Francisco, CA, US)
Denali Therapeutics Inc. (South San Francisco, CA, US) (2020)
 
Modulation of Bacterial Quorum Sensing With Synthetic Ligands
Blackwell, Helen E. (Madison, WI, US), Geske, Grant D. (Madison, WI, US), Campbell Butler, Jennifer C. (Wayland, WI, US)
WISCONSIN ALUMNI RESEARCH FOUNDATION (Madison, WI, US) (2020)
 
B7-H5, A Costimulatory Polypeptide
Chen, Lieping (Hamden, CT, US)
 (2020)
 
RNA POLYMERASE VARIANTS
Rabideau, Amy E. (Waltham, MA, US), Dousis, Athanasios (Cambridge, MA, US), Ravichandran, Kanchana (Cambridge, MA, US), Hobert, Elissa (Cambridge, MA, US)
ModernaTX, Inc. (Cambridge, MA, US) (2020)
 
ANTI-TIGIT ANTIBODIES
Williams, Sybil M. G. (Wayland, MA, US), Laface, Drake (Half Moon Bay, CA, US), Fayadat-dilman, Laurence (Sunnyvale, CA, US), Raghunathan, Gopalan (San Diego, CA, US), Liang, Linda (Mountain View, CA, US), Seghezzi, Wolfgang (Mountain View, CA, US)
Merck Sharp & Dohme Corp. (Rahway, NJ, US) (2020)
 
FUSION PROTEIN CONTAINING TGF-ß RECEPTOR AND MEDICINAL USES THEREOF
GU, Jinming (Minhang District, Shanghai, CN), Luo, Xiao (Minhang District, Shanghai, CN), Tao, Weikang (Minhang District, Shanghai, CN)
Jiangsu Hengrui Medicine Co., Ltd. (Lianyungang, Jiangsu, CN),Shanghai Hengrui Pharmaceutical Co., Ltd. (Minhang District, Shanghai, CN) (2020)
 
Quantum Mechanical/X-ray Crystallography Diagnostic for Proteins
Westerhoff, Lance Michael (Annville, PA, US), Borbulevych, Oleh Y. (Bellefonte, PA, US), Martin, Roger Isaac (State College, PA, US)
QuantumBio Inc. (State College, PA, US) (2020)
 
PHARMACEUTICAL COMPOSITION COMPRISING PCSK-9 ANTIBODY AND USE THEREOF
Tian, Chenmin (Minhang District, Shanghai, CN), Li, Hao (Minhang District, Shanghai, CN), Liu, Xun (Minhang District, Shanghai, CN)
Jiangsu Hengrui Medicine Co., Ltd. (Lianyungang, Jiangsu, CN) (2020)
 
Chapter Two
Fishbein, James C.; Heilman, Jacqueline M.; Weng, Ching-Feng; Leong, Max K.
Advances in Molecular Toxicology 13 Elsevier (202031-68 doi
 
Estimating and Predicting Exposure to Products from Emerging Technologies
Trump, Benjamin D.; Cummings, Christopher L.; Kuzma, Jennifer; Linkov, Igor; Vallero, Daniel A.
Synthetic Biology 2020: Frontiers in Risk Analysis and Governance Springer International Publishing (2020107-142 doi
 
METHODS AND PLATFORM FOR SCREENING AND SELECTING METABOLITES AND THEIR RECEPTORS
Ellington, Andrew (Austin, TX, US), Gollihar, Jimmy (Hewitt, TX, US), Kao, Katy (College Station, TX, US), Gardner, Elizabeth (Austin, TX, US)
University of Texas, Texas A&M (2020)
 
TARGETED HETERODIMERIC FC FUSION PROTEINS CONTAINING IL-15/IL-15RA AND NKG2D ANTIGEN BINDING DOMAINS
Bernett, Matthew J. (Monrovia, CA, US), Desjarlais, John R. (Pasadena, CA, US), Varma, Rajat (Monrovia, CA, US), Moore, Gregory (Azusa, CA, US), Diaz, Juan (Anaheim Hills, CA, US), Nisthal, Alex (Monrovia, CA, US), Liu, Ke (Glendora, CA, US), Rashid, Rumana (Temple City, CA, US), Chang, Eric (Walnut, CA, US)
Xencor (Monrovia, CA, US) (2020)
 
OPTIMIZED ANTI-TL1A ANTIBODIES
Watkins, Jeffry D. (Encinitas, CA, US), Dickerson, Cindy T. (Encinitas, CA, US), Watkins, Monty J. (Encinitas, CA, US)
Prometheus Biosciences Inc. (San Diego, CA, US) (2020)
 
PD-1 TARGETED IL-15/IL-15RALPHA FC FUSION PROTEINS AND USES IN COMBINATION THERAPIES THEREOF
Bernett, Matthew (Monrovia, CA, US), Desjarlais, John R. (Pasadena, CA, US), Hedvat, Michael (Encino, CA, US), Schubbert, Suzanne (Long Beach, CA, US), Bonzon, Christine (Los Angeles, CA, US), Rashid, Rumana (Temple City, CA, US)
Xencor, Inc. (Monrovia, CA, US) (2020)
 
SOST ANTIBODY PHARMACEUTICAL COMPOSITION AND USES THEREOF
Fang, Jingjing (Minhang District, Shanghai, CN), Yan, Zhen (Minhang District, Shanghai, CN), Liu, Xun (Minhang District, Shanghai, CN)
Jiangsu Hengrui Medicine Co., Ltd. (Lianyungang, Jiangsu, CN),  Shanghai Hengrui Pharmaceutical Co., Ltd. (Minhang District, Shanghai, CN) (2020)
 
GLYCOSYLATED PEPTIDES WITH PSEUDOPROLINE RESIDUES AND HAVING ENHANCED HALF-LIVES AND ABILITY TO CROSS THE BLOOD BRAIN BARRIER
Polt, Robin (Tucson, AZ, US), Jones, Evan M. (Tucson, AZ, US), Anglin, Bobbi (Tucson, AZ, US), Heien, Michael L. (Tucson, AZ, US), Streicher, John M. (Tucson, AZ, US)
ARIZONA BOARD OF REGENTS ON BEHALF OF THE UNIVERSITY OF ARIZONA (Tucson, AZ, US) (2020)
 
PHARMACEUTICAL COMPOSITION COMPRISING C-MET ANTIBODY-DRUG CONJUGATE AND USE THEREOF
Fang, Jingjing (Minhang District, Shanghai, CN), Yan, Zhen (Minhang District, Shanghai, CN), Tong, Guimei (Minhang District, Shanghai, CN), Liu, Xun (Minhang District, Shanghai, CN)
Jiangsu Hengrui Medicine Co., Ltd. (Lianyungang, Jiangsu, CN),Shanghai Hengrui Pharmaceutical Co., Ltd. (Minhang District, Shanghai, CN) (2020)
 
Accurate Scoring in Seconds with the Fragment Molecular Orbital and Density-Functional Tight-Binding Methods
Heifetz, Alexander; Morao, Inaki; Heifetz, Alexander; Fedorov, Dmitri G.
Quantum Mechanics in Drug Discovery Springer US (2020143-148 doi
 
ENZYMATIC ENCODING METHODS FOR EFFICIENT SYNTHESIS OF LARGE LIBRARIES
Franch, Thomas (Snekkersten, DK), Lundorf, Mikkel Dybro (København Ø, DK), Jakobsen, Søren Nyboe (Frederiksberg, DK), Olsen, Eva Kampmann (Herlev, DK), Andersen, Anne Lee (Ringsted, DK), Holtmann, Anette (Ballerup, DK), Hansen, Anders Holm (København NV, DK), Sørensen, Anders Malling (København NV, DK), Goldbech, Anne (København NV, DK), De Leon, Daen (København S, DK), Kaldor, Ditte Kievsmose (København NV, DK), Sløk, Frank Abildgaard (Allerød, DK), Husemoen, Gitte Nystrup (Valby, DK), Dolberg, Johannes (København K, DK), Jensen, Kim Birkebæk (Rødovre, DK), Petersen, Lene (København Ø, DK), Nørregaard-madsen, Mads (Birkerød, DK), Godskesen, Michael Anders (Vedbæk, DK), Glad, Sanne Schrøder (Ballerup, DK), Neve, Søren (Lyngby, DK), Thisted, Thomas (Frederikssund, DK), Kronborg, Tine Titilola Akinleminu (Værløse, DK), Sams, Christian Klarner (Værløse, DK), Felding, Jakob (Charlottenlund, DK), Freskgard, Per-ola (Norrkörping, SE), Gouliaev, Alex Haahr (Veksø Sjælland, DK), Pedersen, Henrik (Bagsværd, DK)
NUEVOLUTION A/S (Copenhagen, DK) (2020)
 
Molecular Docking Using Quantum Mechanical-Based Methods
Heifetz, Alexander; Aucar, M. Gabriela; Cavasotto, Claudio N.
Quantum Mechanics in Drug Discovery Springer US (2020269-284 doi
 
METHODS FOR TREATING INFLAMMATION USING ANTIBODIES TO KALLIDIN AND DES-ARG10-KALLIDIN
Li, Han (Yardley, PA, US), Kominos, Dorothea (Millington, NJ, US), Zhang, Jie (Cambridge, MA, US), Pritsker, Alla (Cambridge, MA, US), Davison, Matthew (Cambridge, MA, US), Baurin, Nicolas (Arpajon, FR), Subramanian, Govindan (Belle Mead, NJ, US), Chen, Xin (Edison, NJ, US)
SANOFI (Paris, FR) (2020)
 
Glutamine Transport Inhibitors and Methods for Treating Cancer
Manning, Charles H. (Franklin, TN, US), Schulte, Michael (Nashville, TN, US)
Vanderbilt University (Nashville, TN, US) (2020)
 
REAGENTS FOR INDUCING AN IMMUNE RESPONSE
Reinherz, Ellis L. (Lincoln, MA, US), Oh, Kyoung Joon (Libertyville, IL, US), Kim, Mikyung (Watertown, MA, US), Wagner, Gerhard (Chestnut Hill, MA, US), Sun, Zhen-yu J. (Auburndale, MA, US), Irvine, Darrell J. (Arlington, MA, US), Bershteyn, Anna (Somerville, MA, US)
Dana-Farber Cancer Institute, Inc. (Boston, MA, US),President and Fellows of Harvard College (Cambridge, MA, US),Massachusetts Institute of Technology (Cambridge, MA, US) (2020)
 
Glutamate Transporter Activators and Methods Using Same
Kortagere, Sandhya (Newtown, PA, US), Mortensen, Andreia C. K. (Narberth, PA, US), Mortensen, Ole V. (Narberth, PA, US), Salvino, Joseph M. (Chester Springs, PA, US)
Drexel University (Philadelphia, PA, US) (2020)
 
TIGIT ANTIBODY, ANTIGEN-BINDING FRAGMENT THEREOF, AND MEDICAL USE THEREOF
FU, Yayuan (Shanghai, CN), Cao, Zhuoxiao (Shanghai, CN), HU, Qiyue (Shanghai, CN), Tao, Weikang (Shanghai, CN)
JIANGSU HENGRUI MEDICINE CO., LTD. (Lianyungang, Jiangsu, CN),  SHANGHAI HENGRUI PHARMACEUTICAL CO., LTD. (Shanghai, CN) (2020)
 
SERINE PROTEASES OF THE BACILLUS GIBSONII-CLADE
Kolkman, Marc (OEGSTGEEST, NL), Goedegebuur, Frits (VLAARDINGEN, NL), Babe, Lilia Maria (EMERALD HILLS, CA, US), Mejldal, Rie (ØSTBIRK, DK), Mulder, Harm (VOORHOUT, NL), Kellett-smith, Anja Hemmingsen (COPENHAGEN, DK), Bott, Richard R. (KIRKLAND, WA, US),; Scotcher, Miles Christopher (SAN RAMON, CA, US)
DANISCO US INC (Palo Alto, CA, US) (2020)
 
IL-5 ANTIBODY, ANTIGEN BINDING FRAGMENT THEREOF, AND MEDICAL APPLICATION THEREFOR
Ying, Hua (Shanghai, CN), Shi, Jinping (Shanghai, CN), Wang, Ylfang (Shanghai, CN), Hu, Qiyue (Shanghai, CN), Ge, Hu (Shanghai, CN), Tao, Weikang (Shanghai, CN)
Jiangsu Hengrui Medicine Co., Ltd. (Lianyungang, Jiangsu, CN),  Shanghai Hengrui Pharmaceutical Co., Ltd. (Shanghai, CN) (2020)
 
Methods for saccharifying a starch substrate
Sharma, Vivek (Fremont, CA, US), Teunissen, Paula Johanna Maria (Saratoga, CA, US)
Danisco US Inc. (Palo Alto, CA, US) (2020)
 
Computational Methods Used in Phytocompound-Based Drug Discovery
Swamy, Mallappa Kumara; Rallabandi, Harikrishna Reddy; Mekapogu, Manjulatha; Natesan, Karthi; Saindane, Madhuri; Dhupal, Madhusmitha; Swamy, Mallappa Kumara; Vasamsetti, Bala Murali Krishna
Plant-derived Bioactives: Chemistry and Mode of Action Springer Singapore (2020549-573 doi
 
IL15/IL15Ralpha HETERODIMERIC Fc-FUSION PROTEINS
Bernett, Matthew (Monrovia, CA, US), Rashid, Rumana (Azusa, CA, US), Desjarlais, John (Pasadena, CA, US), Varma, Rajat (Monrovia, CA, US), Bonzon, Christine (Los Angeles, CA, US)
Xencor, Inc. (Monrovia, CA, US) (2020)
 
ANTI-LAP ANTIBODY VARIANTS AND USES THEREOF
Burton, Randall (Billerica, MA, US), English, Jessie M. (Cambridge, MA, US), Fox, Barbara S. (Wayland, MA, US), Kopsiaftis, Stavros (West Roxbury, MA, US), Gomez Llorente, Yacob (New York, NY, US), Moore, Renee (Medway, MA, US), Rao, Patricia (Acton, MA, US), Scapin, Giovanna (New York, NY, US), Simon, Kenneth J. (Milton, MA, US), Zhou, Haihong (Westfield, NJ, US)
Tilos Therapeutics, Inc. (Rahway, NJ, US),Merck Sharp & Dohme Corp. (Rahway, NJ, US) (2020)
 
BISPECIFIC HETERODIMERIC FUSION PROTEINS CONTAINING IL-15
Bernett, Matthew (Monrovia, CA, US), Rashid, Rumana (Azusa, CA, US), Desjarlais, John (Pasadena, CA, US), Varma, Rajat (Monrovia, CA, US), Bonzon, Christine (Los Angeles, CA, US)
Xencor, Inc. (Monrovia, CA, US) (2020)
 
NEW TOLL-LIKE RECEPTOR 9 ANTAGONISTS
Burger-kentischer, Anke (Stuttgart, DE), Mattes, Angela (Vaihingen, DE), Zatsepin, Maria (Jerusalem, IL), Goldblum, Amriam (Jerusalem, IL)
FRAUNHOFER-GESELLSCHAFT ZUR FÖRDERUNG DER ANGEWANDTEN FORSCHUNG E.V. (München, DE),YISSUM RESEARCH DEVELOPMENT COMPANY OF THE HEBREW UNIVERSITY OF JERUSALEM, LTD. (Jerusalem, IL), (2020)
 
ANTI-CEACAM5 ANTIBODIES AND USES THEREOF
Berne, Pierre-francois (Paris, FR), Blanche, Francis (Paris, FR), Bouchard, Hervé (Paris, FR), Cameron, Béatrice (Paris, FR), Dabdoubi, Tarik (Paris, FR), Decary, Stéphanie (Paris, FR), Ferrari, Paul (Paris, FR), Rak, Alexey (Paris, FR),
SANOFI (Paris, FR) (2020)
 
MONOCYCLIC THIENO, PYRIDO, AND PYRROLO PYRIMIDINE COMPOUNDS AND METHODS OF USE AND MANUFACTURE OF SAME
Gangjee, Aleem (Allison Park, PA, US)
Duquesne University of the Holy Spirit (Pittsburgh, PA, US) (2020)
 
TRPV2 Antagonists
Bernardes, Goncalo (Lisbon, PT), Rodrigues, Tiago (Lisbon, PT), Conde, João (Lisbon, PT), Baker, Charlotte (Lisbon, PT)
Instituto de Medicina Molecular João Lobo Antunes (Lisbon, PT) (2020)
 
FAST-OFF RATE SERUM ALBUMIN BINDING FIBRONECTIN TYPE III DOMAINS
Krystek Jr., Stanley Richard (Ringoes, NJ, US), Mitchell, Tracy S. (Andover, MA, US), Gosselin, Michael L. (Boston, MA, US), Lipovsek, Dasa (Cambridge, MA, US), Juneja, Juhi (Lexington, MA, US)
BRISTOL-MYERS SQUIBB COMPANY (PRINCETON, NJ, US) (2020)
 
Purification Process for Removal of Tyrosine Sulfation Antibody Variants; Purified Compositions
Zhao, Jia (Berkeley Heights, NJ, US), Rios, Sandra (Berkeley Heights, NJ, US), Dukleska Schussler, Svetlana (Elmwood Park, NJ, US)
Merck Sharp & Dohme Corp. (Rahway, NJ, US) (2020)
 
Environmental Toxicity (Q)SARs for Polymers as an Emerging Class of Materials in Regulatory Frameworks, with a Focus on Challenges and Possibilities Regarding Cationic Polymers
Roy, Kunal; Sanderson, Hans; Khan, Kabiruddin; Brun Hansen, Anna M.; Connors, Kristin; Lam, Monica W.; Roy, Kunal; Belanger, Scott
Ecotoxicological QSARs Springer US (2020681-705 doi
 
Chapter 8
Ennaji, Moulay Mustapha; Gupta, Pramodkumar Pyarelal; Kasmi, Yassine; Podlipnik, Črtomir
Emerging and Reemerging Viral Pathogens Academic Press (2020121-145 doi
 
Chapter 17
Houde, Damian J.; Berkowitz, Steven A.; Temel, Deniz B.; Kinderman, Francis; Eryilmaz, Ertan
Biophysical Characterization of Proteins in Developing Biopharmaceuticals (Second Edition) Elsevier (2020505-526 doi
 
Conformational Searching with Quantum Mechanics
Heifetz, Alexander; Habgood, Matthew; James, Tim; Heifetz, Alexander
Quantum Mechanics in Drug Discovery Springer US (2020207-229 doi
 
Computational Structural Biology for Drug Discovery
Ilatovskiy, Andrey V.; Abagyan, Ruben
Structural Biology in Drug Discovery (2020347-361 doi
 
COMPOUNDS, COMPOSITIONS, AND METHODS FOR INHIBITING BACTERIAL GROWTH
Abramovitch, Robert (East Lansing, MI, US), Zheng, Huiqing (Lansing, MI, US), Colvin, Christopher J. (East Lansing, MI, US), Johnson, Benijamin K. (Lansing, MI, US)
Board of Trustees of Michigan Stat University (East Lansing, MI, US) (2020)
 
CYCLIC PEPTIDE COMPOUND HAVING HIGH MEMBRANE PERMEABILITY, AND LIBRARY CONTAINING SAME
Muraoka, Terushige (Shizuoka, JP), Iida, Takeo (Shizuoka, JP), Matsuo, Atsushi (Shizuoka, JP), Takeyama, Ryuichi (Shizuoka, JP), Tanada, Mikimasa (Shizuoka, JP), Tanaka, Shota (Kanagawa, JP), Hayashi, Ryuji (Shizuoka, JP), Fujino, Machiko (Kanagawa, JP), Iikura, Hitoshi (Shizuoka, JP)
Chugai Seiyaku Kabushiki Kaisha (Tokyo, JP) (2020)
 
Chapter 9
Ennaji, Moulay Mustapha; Dapiaggi, Federico; Pieraccini, Stefano; Potenza, Donatella; Vasile, Francesca; Podlipnik, Črtomir
Emerging and Reemerging Viral Pathogens Academic Press (2020147-177 doi
 
Compositions and Methods for Treating Pathological Calcification and Ossification
Braddock, Demetrios (Guilford, CT, US), Albright, Ronald (Guilford, CT, US)
YALE UNIVERSITY (New Haven, CT, US) (2020)
 
METHODS OF TREATMENT USING IL-23p19 MONOCLONAL ANTIBODIES
Stevens, Brenda L. (Seattle, WA, US), Rixon, Mark W. (Issaquah, WA, US), Presnell, Scott R. (Tacoma, WA, US)
Bristol-Myers Squibb Company (Princeton, NJ, US) (2020)
 
Immunoproteasome Inhibitor
Gerwick, William (La Jolla, CA, US), Verdugo, Betsaida Bibo (San Diego, CA, US), O'donoghue, Anthony (San Diego, CA, US), Almaliti, Jehad (San Diego, CA, US)
The Regents of the University of California (Oakland, CA, US) (2020)
 
INTEGRIN ANTAGONISTS
Arnaout, Amin M. (Chestnut Hill, MA, US)
Massachusetts General Hospital Corporation (Boston, MA, US) (2020)
 
Developing Kinase Inhibitors Using Computer-Aided Drug Design Approaches
Shapiro, Paul; Yu, Wenbo; Weber, David J.; Shapiro, Paul; MacKerell, Alexander D.
Next Generation Kinase Inhibitors: Moving Beyond the ATP Binding/Catalytic Sites Springer International Publishing (202081-108 doi
 
ANTIGEN-BINDING MOLECULE CAPABLE OF BINDING TO TWO OR MORE ANTIGEN MOLECULES REPEATEDLY
Igawa, Tomoyuki (Shizuoka, JP), Ishii, Shinya (Shizuoka, JP), Maeda, Atsuhiko (Shizuoka, JP), Nakai, Takashi (Shizuoka, JP)
Chugai Seiyaku Kabushiki Kaisha (Tokyo, JP) (2020)