2018

Structural basis for dual-mode inhibition of the ABC transporter MsbA
Ho, Hoangdung; Miu, Anh; Alexander, Mary Kate; Garcia, Natalie K.; Oh, Angela; Zilberleyb, Inna; Reichelt, Mike; Austin, Cary D.; Tam, Christine; Shriver, Stephanie; Hu, Huiyong; Labadie, Sharada S.; Liang, Jun; Wang, Lan; Wang, Jian; Lu, Yan; Purkey, Hans E.; Quinn, John; Franke, Yvonne; Clark, Kevin; Beresini, Maureen H.; Tan, Man-Wah; Sellers, Benjamin D.; Maurer, Till; Koehler, Michael F. T.; Wecksler, Aaron T.; Kiefer, James R.; Verma, Vishal; Xu, Yiming; Nishiyama, Mireille; Payandeh, Jian; Koth, Christopher M.
Nature (2018doi
 
Neomorphic PDGFRA extracellular domain driver mutations are resistant to PDGFRA targeted therapies
Ip, Carman K. M.; Ng, Patrick K. S.; Jeong, Kang Jin; Shao, S. H.; Ju, Zhenlin; Leonard, P. G.; Hua, Xu; Vellano, Christopher P.; Woessner, Richard; Sahni, Nidhi; Scott, Kenneth L.; Mills, Gordon B.
Nature Communications 9 (1) (20184583 doi
 
Endogenous metabolites of vitamin E limit inflammation by targeting 5-lipoxygenase
Pein, Helmut; Ville, Alexia; Pace, Simona; Temml, Veronika; Garscha, Ulrike; Raasch, Martin; Alsabil, Khaled; Viault, Guillaume; Dinh, Chau-Phi; Guilet, David; Troisi, Fabiana; Neukirch, Konstantin; König, Stefanie; Bilancia, Rosella; Waltenberger, Birgit; Stuppner, Hermann; Wallert, Maria; Lorkowski, Stefan; Weinigel, Christina; Rummler, Silke; Birringer, Marc; Roviezzo, Fiorentina; Sautebin, Lidia; Helesbeux, Jean-Jacques; Séraphin, Denis; Mosig, Alexander S.; Schuster, Daniela; Rossi, Antonietta; Richomme, Pascal; Werz, Oliver; Koeberle, Andreas
Nature Communications 9 (1) (20183834 doi
 
Impaired β-arrestin recruitment and reduced desensitization by non-catechol agonists of the D1 dopamine receptor
Gray, David L.; Allen, John A.; Mente, Scot; O’Connor, Rebecca E.; DeMarco, George J.; Efremov, Ivan; Tierney, Patrick; Volfson, Dmitri; Davoren, Jennifer; Guilmette, Edward; Salafia, Michelle; Kozak, Rouba; Ehlers, Michael D.
Nature Communications 9 (1) (2018674 doi
 
A secondary RET mutation in the activation loop conferring resistance to vandetanib
Nakaoku, Takashi; Kohno, Takashi; Araki, Mitsugu; Niho, Seiji; Chauhan, Rakhee; Knowles, Phillip P.; Tsuchihara, Katsuya; Matsumoto, Shingo; Shimada, Yoko; Mimaki, Sachiyo; Ishii, Genichiro; Ichikawa, Hitoshi; Nagatoishi, Satoru; Tsumoto, Kouhei; Okuno, Yasushi; Yoh, Kiyotaka; McDonald, Neil Q.; Goto, Koichi
Nature Communications 9 (1) (2018625 doi
 
Target identification of small molecules using large-scale CRISPR-Cas mutagenesis scanning of essential genes
Neggers, Jasper Edgar; Kwanten, Bert; Dierckx, Tim; Noguchi, Hiroki; Voet, Arnout; Bral, Lotte; Minner, Kristien; Massant, Bob; Kint, Nicolas; Delforge, Michel; Vercruysse, Thomas; Baloglu, Erkan; Senapedis, William; Jacquemyn, Maarten; Daelemans, Dirk
Nature Communications 9 (1) (2018502 doi
 
NF-κB inducing kinase is a therapeutic target for systemic lupus erythematosus
Brightbill, Hans D.; Suto, Eric; Blaquiere, Nicole; Ramamoorthi, Nandhini; Sujatha-Bhaskar, Swathi; Gogol, Emily B.; Castanedo, Georgette M.; Jackson, Benjamin T.; Kwon, Youngsu C.; Haller, Susan; Lesch, Justin; Bents, Karin; Everett, Christine; Kohli, Pawan Bir; Linge, Sandra; Christian, Laura; Barrett, Kathy; Jaochico, Allan; Berezhkovskiy, Leonid M.; Fan, Peter W.; Modrusan, Zora; Veliz, Kelli; Townsend, Michael J.; DeVoss, Jason; Johnson, Adam R.; Godemann, Robert; Lee, Wyne P.; Austin, Cary D.; McKenzie, Brent S.; Hackney, Jason A.; Crawford, James J.; Staben, Steven T.; Alaoui Ismaili, Moulay H.; Wu, Lawren C.; Ghilardi, Nico
Nature Communications 9 (1) (2018179 doi
 
Mechanisms and clinical activity of an EGFR and HER2 exon 20–selective kinase inhibitor in non–small cell lung cancer
Robichaux, Jacqulyne P.; Elamin, Yasir Y.; Tan, Zhi; Carter, Brett W.; Zhang, Shuxing; Liu, Shengwu; Li, Shuai; Chen, Ting; Poteete, Alissa; Estrada-Bernal, Adriana; Le, Anh T.; Truini, Anna; Nilsson, Monique B.; Sun, Huiying; Roarty, Emily; Goldberg, Sarah B.; Brahmer, Julie R.; Altan, Mehmet; Lu, Charles; Papadimitrakopoulou, Vassiliki; Politi, Katerina; Doebele, Robert C.; Wong, Kwok-Kin; Heymach, John V.
Nature Medicine (2018doi
 
Pharmacological blockade of ASCT2-dependent glutamine transport leads to antitumor efficacy in preclinical models
Schulte, Michael L.; Fu, Allie; Zhao, Ping; Li, Jun; Geng, Ling; Smith, Shannon T.; Kondo, Jumpei; Coffey, Robert J.; Johnson, Marc O.; Rathmell, Jeffrey C.; Sharick, Joe T.; Skala, Melissa C.; Smith, Jarrod A.; Berlin, Jordan; Washington, M. Kay; Nickels, Michael L.; Manning, H. Charles
Nature Medicine (2018doi
 
Assessing protein–ligand interaction scoring functions with the CASF-2013 benchmark
Li, Yan; Su, Minyi; Liu, Zhihai; Li, Jie; Liu, Jie; Han, Li; Wang, Renxiao
Nature Protocols 13 (2018666 doi
 
Discovery of MD-224 as a First-in-Class, Highly Potent, and Efficacious Proteolysis Targeting Chimera Murine Double Minute 2 Degrader Capable of Achieving Complete and Durable Tumor Regression
Li, Yangbing; Yang, Jiuling; Aguilar, Angelo; McEachern, Donna; Przybranowski, Sally; Liu, Liu; Yang, Chao-Yie; Wang, Mi; Han, Xin; Wang, Shaomeng
Journal of Medicinal Chemistry (2018doi
 
Improving the Selectivity of PACE4 Inhibitors through Modifications of the P1 Residue
Dianati, Vahid; Navals, Pauline; Couture, Frédéric; Desjardins, Roxane; Dame, Anthony; Kwiatkowska, Anna; Day, Robert; Dory, Yves L.
Journal of Medicinal Chemistry (2018doi
 
Semisynthesis of Platensimycin Derivatives with Antibiotic Activities in Mice via Suzuki-Miyaura Cross-Coupling Reactions
Deng, Youchao; Su, Meng; Kang, Dingding; Liu, Xingyun; Wen, Zhongqing; Li, Yulin; Qiu, Lin; Shen, Ben; Duan, Yanwen; Huang, Yong
Journal of Medicinal Chemistry (2018doi
 
Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors
Casimiro-Garcia, Agustin; Trujillo, John I.; Vajdos, Felix F.; Juba, Brian M.; Banker, Mary Ellen; Aulabaugh, Ann; Balbo, Paul; Bauman, Jonathan; Chrencik, Jill; Coe, Jotham W.; Czerwinski, Robert M.; Dowty, Martin E.; Knafels, John D.; Kwon, Soojin; Leung, Louis; Liang, Sidney; Robinson, Ralph P.; Telliez, Jean-Baptiste; Unwalla, Ray; Yang, Xin; Thorarensen, Atli
Journal of Medicinal Chemistry (2018doi
 
A required immunoproteasome subunit inhibition profile for anti-inflammatory efficacy and clinical candidate KZR-616 ((2S,3R)-N-((S)-3-(cyclopent-1-en-1-yl)-1-((R)-2-methyloxiran-2-yl)-1-oxopropan-2-yl)-3-hydroxy-3-(4-methoxyphenyl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propenamide)
Johnson, Henry W. B.; Lowe, Eric; Anderl, Janet L.; Fan, Andrea; Muchamuel, Tony; Bowers, Simeon; Moebius, David; Kirk, Christopher; McMinn, Dustin L.
Journal of Medicinal Chemistry (2018doi
 
Structural Basis for (S)-3,4-Dicarboxyphenylglycine (DCPG) As a Potent and Subtype Selective Agonist of the mGlu8 Receptor
Chen, Qi; Ho, Joseph D.; Ashok, Sheela; Vargas, Michelle C.; Wang, Jing; Atwell, Shane; Bures, Mark; Schkeryantz, Jeffery M.; Monn, James A.; Hao, Junliang
Journal of Medicinal Chemistry (2018doi
 
Characterization of histone deacetylase 8 (HDAC8) selective inhibition reveals specific active site structural and functional determinants
Marek, Martin; Shaik, Tajith Baba; Heimburg, Tino; Chakrabarti, Alokta; Lancelot, Julien; Ramos Morales, Elizabeth; Da Veiga, Cyrielle; Kalinin, Dmitrii V.; Melesina, Jelena; Robaa, Dina; Schmidtkunz, Karin; Suzuki, Takayoshi; Holl, Ralph; Ennifar, Eric; Pierce, Raymond; Jung, Manfred; Sippl, Wolfgang; Romier, Christophe
Journal of Medicinal Chemistry (2018doi
 
Discovery, synthesis and evaluation of oxynitidine derivatives as dual inhibitors of DNA topoisomerase IB (TOP1) and tyrosyl-DNA phosphodiesterase 1 (TDP1), and potential antitumor agents
Zhang, Xiaoru; Wang, Hao-Wen; Tang, Wen-Lin; Zhang, Yu; Yang, Hui; Hu, De-Xuan; Ravji, Azhar; Marchand, Christophe; Kiselev, Evgeny; Ofori-Atta, Kwabena; Agama, Keli; Pommier, Yves; An, Lin-Kun
Journal of Medicinal Chemistry (2018doi
 
Design of a true bivalent ligand with picomolar binding affinity for a G protein-coupled receptor homodimer
Pulido, Daniel; Casadó-Anguera, Veronica; Pérez-Benito, Laura; Moreno, Estefania; Cordomí, Arnau; López, Laura; Cortes, Antoni; Ferr; eacute; Sergi; Pardo, Leonardo; Casadó, Vicent; Royo, Miriam
Journal of Medicinal Chemistry (2018doi
 
Discovery of (S)-3-(3-(3,5-Dimethyl-1H-pyrazol-1-yl)phenyl)-4-((R)-3-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl)pyrrolidin-1-yl)butanoic Acid, a Nonpeptidic αvβ6 Integrin Inhibitor for the Inhaled Treatment of Idiopathic Pulmonary Fibrosis
Procopiou, Panayiotis A.; Anderson, Niall A.; Barrett, John; Barrett, Tim N.; Crawford, Matthew H. J.; Fallon, Brendan J.; Hancock, Ashley P.; Le, Joelle; Lemma, Seble; Marshall, Richard P.; Morrell, Josie; Pritchard, John M.; Rowedder, James E.; Saklatvala, Paula; Slack, Robert J.; Sollis, Steven L.; Suckling, Colin J.; Thorp, Lee R.; Vitulli, Giovanni; Macdonald, Simon J. F.
Journal of Medicinal Chemistry (2018doi
 
Allosteric Activation of Striatal-Enriched Protein Tyrosine Phosphatase (STEP, PTPN5) by a Fragment-like Molecule
Tautermann, Christofer S.; Binder, Florian; Büttner, Frank H.; Eickmeier, Christian; Fiegen, Dennis; Gross, Ulrike; Grundl, Marc A.; Heilker, Ralf; Hobson, Scott; Hoerer, Stefan; Luippold, Andreas; Mack, Volker; Montel, Florian; Peters, Stefan; Bhattacharya, Supriyo; Vaidehi, Nagarajan; Schnapp, Gisela; Thamm, Sven; Zeeb, Markus
Journal of Medicinal Chemistry (2018doi
 
Design of Gut-Restricted Thiazolidine Agonists of G Protein-Coupled Bile Acid Receptor 1 (GPBAR1, TGR5)
Chen, Tao; Reich, Nicholas William; Bell, Noah; Finn, Patricia D.; Rodriguez, David; Kohler, Jill; Kozuka, Kenji; He, Limin; Spencer, Andrew G.; Charmot, Dominique; Navre, Marc; Carreras, Christopher W.; Koo-McCoy, Samantha; Tabora, Jocelyn; Caldwell, Jeremy S.; Jacobs, Jeffrey W.; Lewis, Jason Gustaf
Journal of Medicinal Chemistry (2018doi
 
3-(-2-Carboxyethyl)indole-2-carboxylic Acid Derivatives: Structural Requirements and Properties of Potent Agonists of the Orphan G Protein–Coupled Receptor GPR17
Baqi, Younis; Pillaiyar, Thanigaimalai; Abdelrahman, Aliaa; Kaufmann, Olesja; Alshaibani, Samer; Rafehi, Muhammad; Ghasimi, Saman; Akkari, Rhalid; Ritter, Kirsten; Simon, Katharina; Spinrath, Andreas; Kostenis, Evi; Zhao, Qiang; Köse, Meryem; Namasivayam, Vigneshwaran; Müller, Christa E.
Journal of Medicinal Chemistry (2018doi
 
The Design, Synthesis and Characterizations of Spore Germination Inhibitors Effective against an Epidemic Strain of Clostridium difficile
Sharma, Shiv K.; Yip, Christopher; Esposito, Emilio Xavier; Sharma, Prateek V.; Simon, Matthew P.; Abel-Santos, Ernesto; Firestine, Steven M.
Journal of Medicinal Chemistry (2018doi
 
Structural insights on fragment binding mode conservation
Drwal, Malgorzata N.; Bret, Guillaume; Perez, Carlos; Jacquemard, Célien; Desaphy, Jérémy; Kellenberger, Esther
Journal of Medicinal Chemistry (2018doi
 
Structure-Activity Relationships and Therapeutic Potentials of 5-HT7 Receptor Ligands: An Update
Modica, Maria N.; Lacivita, Enza; Intagliata, Sebastiano; Salerno, Loredana; Romeo, Giuseppe; Pittala, Valeria; Leopoldo, Marcello
Journal of Medicinal Chemistry (2018doi
 
The Identification of Potent, Selective and Orally Available Inhibitors of Ataxia Telangiectasia Mutated (ATM) Kinase: The Discovery of AZD0156 (8-{6-[3-(dimethylamino)propoxy]pyridin-3-yl}-3-methyl-1-(tetrahydro-2H-pyran-4-yl)-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one)
Pike, Kurt G.; Barlaam, Bernard; Cadogan, Elaine; Campbell, Andrew; Chen, Yingxue; Colclough, Nicola; Davies, Nichola L.; DeAlmeida, Camila; Degorce, Sébastien L.; Didelot, Myriam; Dishington, Allan; Ducray, Richard; Durant, Stephen T.; Hassall, Lorraine A.; Holmes, Jane L.; Hughes, Gareth D.; MacFaul, Philip A.; Mulholland, Keith R.; McGuire, Thomas M.; Ouvry, Gilles; Pass, Martin; Robb, Graeme R.; Stratton, Natalie; Wang, Zhenhua; Wilson, Joanne; Zhai, Baochang; Zhao, Kang; Al-Huniti, Nidal
Journal of Medicinal Chemistry (2018doi
 
Fluorescent-labeled selective adenosine A2B receptor antagonist enables competition binding assay by flow cytometry
Köse, Meryem; Gollos, Sabrina; Karcz, Tadeusz; Fiene, Amelie; Heisig, Fabian; Behrenswerth, Andrea; Kiec-Kononowicz, Katarzyna J.; Namasivayam, Vigneshwaran; Müller, Christa E.
Journal of Medicinal Chemistry (2018doi
 
Impact of Dynamically Exposed Polarity on Permeability and Solubility of Chameleonic Drugs Beyond the Rule of 5
Rossi Sebastiano, Matteo; Doak, Bradley C.; Backlund, Maria; Poongavanam, Vasanthanathan; Over, Björn; Ermondi, Giuseppe; Caron, Giulia; Matsson, Pär; Kihlberg, Jan
Journal of Medicinal Chemistry (2018doi
 
Structure–activity Relationship Study of Cyclic Pentapeptide Ligands for Atypical Chemokine Receptor 3 (ACKR3)
Sekiguchi, Haruka; Kuroyanagi, Tomoko; Rhainds, David; Kobayashi, Kazuya; Kobayashi, Yuka; Ohno, Hiroaki; Heveker, Nikolaus; akaji, kenichi; Fujii, Nobutaka; Oishi, Shinya
Journal of Medicinal Chemistry (2018doi
 
X-Ray Structures of Target-Ligand Complexes Containing Compounds with Assay Interference Potential
Gilberg, Erik; Gütschow, Michael; Bajorath, Jürgen
Journal of Medicinal Chemistry (2018doi
 
Symmetrical and unsymmetrical substituted 2,5-diarylidene cyclohexanones as anti-parasitic compounds
Din, Zia Ud; Trapp, Marilia Almeida; Soman de Medeiros, Lívia; Lazarin-Bidóia, Danielle; Garcia, Francielle Pelegrin; Peron, Francieli; Nakamura, Celso Vataru; Rodríguez, Ihosvany Camps; Wadood, Abdul; Rodrigues-Filho, Edson
European Journal of Medicinal Chemistry 155 (2018596-608 doi
 
Synthesis, biological evaluation and molecular modeling of novel azaspiro dihydrotriazines as influenza virus inhibitors targeting the host factor dihydrofolate reductase (DHFR)
Francesconi, Valeria; Giovannini, Luca; Santucci, Matteo; Cichero, Elena; Costi, Maria Paola; Naesens, Lieve; Giordanetto, Fabrizio; Tonelli, Michele
European Journal of Medicinal Chemistry 155 (2018229-243 doi
 
Discovery of the selective and efficacious inhibitors of FLT3 mutations
Zhi, Yanle; Li, Baoquan; Yao, Chao; Li, Hongmei; Chen, Puzhou; Bao, Jiyin; Qin, Tianren; Wang, Yue; Lu, Tao; Lu, Shuai
European Journal of Medicinal Chemistry 155 (2018303-315 doi
 
The aminopyridine-3,5-dicarbonitrile core for the design of new non-nucleoside-like agonists of the human adenosine A2B receptor
Betti, Marco; Catarzi, Daniela; Varano, Flavia; Falsini, Matteo; Varani, Katia; Vincenzi, Fabrizio; Ben, Diego Dal; Lambertucci, Catia; Colotta, Vittoria
European Journal of Medicinal Chemistry 150 (2018127-139 doi
 
Synthesis and activity towards Alzheimer's disease in vitro: Tacrine, phenolic acid and ligustrazine hybrids
Li, Guoliang; Hong, Ge; Li, Xinyu; Zhang, Yan; Xu, Zengping; Mao, Lina; Feng, Xizeng; Liu, Tianjun
European Journal of Medicinal Chemistry 148 (2018238-254 doi
 
Synthesis and evaluation of isoprenylation-resveratrol dimer derivatives against Alzheimer's disease
Tang, Yan-Wei; Shi, Cun-Jian; Yang, Hua-Li; Cai, Pei; Liu, Qiao-Hong; Yang, Xue-Lian; Kong, Ling-Yi; Wang, Xiao-Bing
European Journal of Medicinal Chemistry (2018doi
 
Type IIA
Eldehna, Wagdy M.; El Kerdawy, Ahmed M.; Al-Ansary, Ghada H.; Al-Rashood, Sara T.; Ali, Mamdouh M.; Mahmoud, Abeer E.
European Journal of Medicinal Chemistry (2018doi
 
Design, synthesis and evaluation of pentacycloundecane and hexacycloundecane propargylamine derivatives as multifunctional neuroprotective agents
Zindo, Frank T.; Malan, Sarel F.; Omoruyi, Sylvester I.; Enogieru, Adaze B.; Ekpo, Okobi E.; Joubert, Jacques
European Journal of Medicinal Chemistry (2018doi
 
Ligand-based design, synthesis and biological evaluation of xanthine derivatives as LSD1/KDM1A inhibitors
Ma, Qi-Sheng; Yao, Yongfang; Zheng, Yi-Chao; Feng, Siqi; Chang, Junbiao; Yu, Bin; Liu, Hong-Min
European Journal of Medicinal Chemistry (2018doi
 
Ligand design for somatostatin receptor isoforms 4 and 5
Negi, Arvind; Zhou, Jian; Sweeney, Sinclair; Murphy, Paul V.
European Journal of Medicinal Chemistry (2018doi
 
Design, synthesis, and biological evaluation of novel pan agonists of FFA1, PPARγ and PPARδ
Li, Zheng; Zhou, Zongtao; Deng, Fengjian; Li, Yuyi; Zhang, Danjun; Zhang, Luyong
European Journal of Medicinal Chemistry 159 (2018267-276 doi
 
Design, synthesis and activity of Mnk1 and Mnk2 selective inhibitors containing thieno[2,3-d]pyrimidine scaffold
Jin, Xin; Merrett, James; Tong, Sheng; Flower, Bartholomew; Xie, Jianling; Yu, Rilei; Tian, Shuye; Gao, Ling; Zhao, Jiajun; Wang, Xuemin; Jiang, Tao; Proud, Christopher G.
European Journal of Medicinal Chemistry (2018doi
 
Structure-based exploration and pharmacological evaluation of N-Substituted piperidin-4-yl-methanamine CXCR4 chemokine receptor antagonists
Adlere, I.; Sun, S.; Zarca, A.; Roumen, L.; Gozelle, M.; Viciano, C. Perpiñá; Caspar, B.; Arimont, M.; Bebelman, J. P.; Briddon, S. J.; Hoffmann, C.; Hill, S. J.; Smit, M. J.; Vischer, H. F.; Wijtmans, M.; de Graaf, C.; de Esch, I. J. P.; Leurs, R.
European Journal of Medicinal Chemistry (2018doi
 
Design, synthesis and identification of novel substituted 2-amino thiazole analogues as potential anti-inflammatory agents targeting 5-lipoxygenase
Sinha, Shweta; Doble, Mukesh; Manju, S. L.
European Journal of Medicinal Chemistry 158 (201834-50 doi
 
Hybrid compounds from chalcone and 1,2-benzothiazine pharmacophores as selective inhibitors of alkaline phosphatase isozymes
Ashraf, Adnan; Ejaz, Syeda Abida; Rahman, Shafiq Ur; Siddiqui, Waseeq Ahmad; Arshad, Muhammad Nadeem; Lecka, Joanna; Sévigny, Jean; Moustafa Zayed, Mohie E.; Asiri, Abdullah M.; Iqbal, Jamshed; Hartinger, Christian G.; Hanif, Muhammad
European Journal of Medicinal Chemistry (2018doi
 
2ʹ-Aryl and 4ʹ-arylidene substituted pyrazolones: As potential α-amylase inhibitors
Yousuf, Sahar; Khan, Khalid Mohammed; Salar, Uzma; Chigurupati, Sridevi; Muhammad, Munira Taj; Wadood, Abdul; Aldubayan, Maha; Vijayan, Venugopal; Riaz, Muhammad; Perveen, Shahnaz
European Journal of Medicinal Chemistry (2018doi
 
Computer-aided drug discovery of Myc-Max inhibitors as potential therapeutics for prostate cancer
Carabet, Lavinia A.; Lallous, Nada; Leblanc, Eric; Ban, Fuqiang; Morin, Helene; Lawn, Sam; Ghaidi, Fariba; Lee, Joseph; Mills, Ian G.; Gleave, Martin E.; Rennie, Paul S.; Cherkasov, Artem
European Journal of Medicinal Chemistry (2018doi
 
DYRK1A kinase inhibition with emphasis on neurodegeneration: A comprehensive evolution story-cum-perspective
Pathak, Ankita; Rohilla, Ankit; Gupta, Tanya; Akhtar, Md Jawaid; Haider, Md Rafi; Sharma, Kalicharan; Haider, Kashif; ShaharYar, M.
European Journal of Medicinal Chemistry (2018doi
 
Identification of dual Sigma1 receptor modulators/acetylcholinesterase inhibitors with antioxidant and neurotrophic properties, as neuroprotective agents
Rui, Marta; Rossino, Giacomo; Coniglio, Stefania; Monteleone, Stefania; Scuteri, Arianna; Malacrida, Alessio; Rossi, Daniela; Catenacci, Laura; Sorrenti, Milena; Paolillo, Mayra; Curti, Daniela; Venturini, Letizia; Shepmann, Dirk; Wünsch, Bernhard; Liedl, Klaus R.; Cavaletti, Guido; Pace, Vittorio; Urban, Ernest; Collina, Simona
European Journal of Medicinal Chemistry (2018doi
 
Donepezil-butylated hydroxytoluene (BHT) hybrids as Anti-Alzheimer's disease agents with cholinergic, antioxidant, and neuroprotective properties
Cai, Pei; Fang, Si-Qiang; Yang, Hua-Li; Yang, Xue-Lian; Liu, Qiao-Hong; Kong, Ling-Yi; Wang, Xiao-Bing
European Journal of Medicinal Chemistry 157 (2018161-176 doi
 
Structural alterations based on naproxen scaffold: Synthesis, evaluation of antitumor activity and COX-2 inhibition, and molecular docking
El-Husseiny, Walaa M.; El-Sayed, Magda A. A.; Abdel-Aziz, Naglaa I.; El-Azab, Adel S.; Asirig, Yousif A.; Abdel-Aziz, Alaa A. M.
European Journal of Medicinal Chemistry (2018doi
 
[1,2,4]Triazolo[1,5-c]pyrimidines as adenosine receptor antagonists: Modifications at the 8 position to reach selectivity towards A3 adenosine receptor subtype
Federico, Stephanie; Margiotta, Enrico; Salmaso, Veronica; Pastorin, Giorgia; Kachler, Sonja; Klotz, Karl-Norbert; Moro, Stefano; Spalluto, Giampiero
European Journal of Medicinal Chemistry 157 (2018837-851 doi
 
Natural products as inhibitors of Leishmania major dihydroorotate dehydrogenase
Chibli, Lucas A.; Schmidt, Thomas J.; Nonato, Maria Cristina; Calil, Felipe A.; Da Costa, Fernando B.
European Journal of Medicinal Chemistry (2018doi
 
Design, synthesis, biological evaluation and structure-activity relationship of sophoridine derivatives bearing pyrrole or indole scaffold as potential antitumor agents
Li, Zheng; Luo, Mengyang; Cai, Bin; Haroon Ur, Rashid; Huang, Mengtian; Jiang, Jun; Wang, Lisheng; Wu, Lichuan
European Journal of Medicinal Chemistry (2018doi
 
Design, synthesis, antimicrobial, antiquorum-sensing and antitumor evaluation of new series of pyrazolopyridine derivatives
El-Gohary, N. S.; Shaaban, M. I.
European Journal of Medicinal Chemistry (2018doi
 
Design, synthesis and characterization of potent microtubule inhibitors with dual anti-proliferative and anti-angiogenic activities
Zhang, Huijun; Fang, Xiong; Meng, Qian; Mao, Yujia; Xu, Yan; Fan, Tingting; An, Jing; Huang, Ziwei
European Journal of Medicinal Chemistry (2018doi
 
Discovery of potent and novel smoothened antagonists via structure-based virtual screening and biological assays
Lu, Wenfeng; Zhang, Dihua; Ma, Haikuo; Tian, Sheng; Zheng, Jiyue; Wang, Qin; Luo, Lusong; Zhang, Xiaohu
European Journal of Medicinal Chemistry 155 (201834-48 doi
 
Binding mechanism investigations guiding the synthesis of novel condensed 1,4-dihydropyridine derivatives with L-/T-type calcium channel blocking activity
Schaller, David; Gündüz, Miyase Gözde; Zhang, Fang Xiong; Zamponi, Gerald W.; Wolber, Gerhard
European Journal of Medicinal Chemistry 155 (20181-12 doi
 
New aziridine-based inhibitors of cathepsin L-like cysteine proteases with selectivity for the Leishmania cysteine protease LmCPB2.8
Fey, Philipp; Chartomatsidou, Roula; Kiefer, Werner; Mottram, Jeremy C.; Kersten, Christian; Schirmeister, Tanja
European Journal of Medicinal Chemistry (2018doi
 
Exploration of Carboxy pyrazole derivatives: Synthesis, alkaline Phosphatase, nucleotide pyrophosphatase/phosphodiesterase and nucleoside triphosphate diphosphohydrolase inhibition studies with potential anticancer profile
Channar, Pervaiz Ali; Afzal, Saira; Ejaz, Syeda Abida; Saeed, Aamer; Larik, Fayaz Ali; Mahesar, Parvez Ali; Lecka, Joanna; Sévigny, Jean; Erben, Mauricio F.; Iqbal, Jamshed
European Journal of Medicinal Chemistry (2018doi
 
Rational design, chemical synthesis and biological evaluation of novel biguanides exploring species-specificity responsiveness of TAAR1 agonists
Guariento, Sara; Tonelli, Michele; Espinoza, Stefano; Gerasimov, Andrey S.; Gainetdinov, Raul R.; Cichero, Elena
European Journal of Medicinal Chemistry 146 (2018171-184 doi
 
Design, synthesis and biological evaluation of new coumarin-dithiocarbamate hybrids as multifunctional agents for the treatment of Alzheimer's disease
Jiang, Neng; Huang, Qichun; Liu, Jing; Liang, Ningsheng; Li, Qing; Li, Qinghua; Xie, Sai-Sai
European Journal of Medicinal Chemistry 146 (2018287-298 doi
 
Part III: Novel checkpoint kinase 2 (Chk2) inhibitors; design, synthesis and biological evaluation of pyrimidine-benzimidazole conjugates
Galal, Shadia A.; Khattab, Muhammad; Shouman, Samia A.; Ramadan, Raghda; Kandil, Omaima M.; Kandil, Omnia M.; Tabll, Ashraf; El Abd, Yasmine S.; El-Shenawy, Reem; Attia, Yasmin M.; El-Rashedy, Ahmed A.; El Diwani, Hoda I.
European Journal of Medicinal Chemistry 146 (2018687-708 doi
 
Identification of novel N1-(2-aryl-1, 3-thiazolidin-4-one)-N3-aryl ureas showing potent multi-tyrosine kinase inhibitory activities
Qi, Baohui; Yang, Ying; He, Huan; Yue, Xupeng; Zhou, Yuting; Zhou, Xing; Chen, Yuying; Liu, Min; Zhang, Anmian; Wei, Fachang
European Journal of Medicinal Chemistry 146 (2018368-380 doi
 
Ridaifen-F conjugated with cell-penetrating peptides inhibits intracellular proteasome activities and induces drug-resistant cell death
Tanaka, Makoto; Zhu, Yunhao; Shionyu, Masafumi; Ota, Nozomi; Shibata, Natsumi; Watanabe, Chihiro; Mizusawa, Akihito; Sasaki, Ryuzo; Mizukami, Tamio; Shiina, Isamu; Hasegawa, Makoto
European Journal of Medicinal Chemistry 146 (2018636-650 doi
 
Synthesis of new triterpenic monomers and dimers as potential antiproliferative agents and their molecular docking studies
Saeed, Aasim; Hussain, Hidayat; Shamraiz, Umair; Rehman, Najeeb Ur; Khan, Husain Yar; Badshah, Amin; Heller, Lucie; Csuk, René; Ali, Majid; Khan, Ajmal; Al-Harrasi, Ahmed
European Journal of Medicinal Chemistry 143 (2018948-957 doi
 
Design, synthesis and evaluation of novel multi-target-directed ligands for treatment of Alzheimer's disease based on coumarin and lipoic acid scaffolds
Jalili-Baleh, Leili; Forootanfar, Hamid; Küçükkılınç, Tuba Tüylü; Nadri, Hamid; Abdolahi, Zahra; Ameri, Alieh; Jafari, Mandana; Ayazgok, Beyza; Baeeri, Maryam; Rahimifard, Mahban; Abbas Bukhari, Syed Nasir; Abdollahi, Mohammad; Ganjali, Mohammad Reza; Emami, Saeed; Khoobi, Mehdi; Foroumadi, Alireza
European Journal of Medicinal Chemistry (2018doi
 
Rational modifications on a benzylidene-acrylohydrazide antiviral scaffold, synthesis and evaluation of bioactivity against Chikungunya virus
Giancotti, Gilda; Cancellieri, Michela; Balboni, Andrea; Giustiniano, Mariateresa; Novellino, Ettore; Delang, Leen; Neyts, Johan; Leyssen, Pieter; Brancale, Andrea; Bassetto, Marcella
European Journal of Medicinal Chemistry (2018doi
 
Structure-based design and profiling of novel 17β-HSD14 inhibitors
Braun, Florian; Bertoletti, Nicole; Möller, Gabriele; Adamski, Jerzy; Frotscher, Martin; Guragossian, Nathalie; Madeira Gírio, Patrícia Alexandra; Le Borgne, Marc; Etouatti, Laurent; Falson, Pierre; Müller, Sebastian; Vollmer, Günther; Heine, Andreas; Klebe, Gerhard; Marchais-Oberwinkler, Sandrine
European Journal of Medicinal Chemistry (2018doi
 
Structure activity relationships, multidrug resistance reversal and selectivity of heteroarylphenyl ABCG2 inhibitors
Köhler, Sebastian C.; Vahdati, Sahel; Scholz, Matthias S.; Wiese, Michael
European Journal of Medicinal Chemistry (2018doi
 
New potent and selective A1 adenosine receptor antagonists as potential tools for the treatment of gastrointestinal diseases
Lambertucci, Catia; Marucci, Gabriella; Ben, Diego Dal; Buccioni, Michela; Spinaci, Andrea; Kachler, Sonja; Klotz, Karl-Norbert; Volpini, Rosaria
European Journal of Medicinal Chemistry (2018doi
 
Synthesis and molecular docking of new roflumilast analogues as preferential-selective potent PDE-4B inhibitors with improved pharmacokinetic profile
Moussa, Bahia A.; El-Zaher, Asmaa A.; El-Ashrey, Mohamed K.; Fouad, Marwa A.
European Journal of Medicinal Chemistry (2018doi
 
Anti-leishmanial click modifiable thiosemicarbazones: Design, synthesis, biological evaluation and in silico studies
Temraz, Mohamed G.; Elzahhar, Perihan A.; El-Din A. Bekhit, Alaa; Bekhit, Adnan A.; Labib, Hala F.; Belal, Ahmed S. F.
European Journal of Medicinal Chemistry (2018doi
 
Design, synthesis, antiproliferative activity, molecular docking and cell cycle analysis of some novel (morpholinosulfonyl) isatins with potential EGFR inhibitory activity
Ammar, Yousry A.; Sh El-Sharief, Ahmed M.; Belal, Amany; Abbas, Samir Y.; Mohamed, Yehia A.; Mehany, Ahmed B. M.; Ragab, Ahmed
European Journal of Medicinal Chemistry (2018doi
 
Cloning, molecular modeling and characterization of acidic cellulase from buffalo rumen and its applicability in saccharification of lignocellulosic biomass
Dadheech, Tripti; Shah, Ravi; Pandit, Ramesh; Hinsu, Ankit; Chauhan, Prakram Singh; Jakhesara, Subhash; Kunjadiya, Anju; Rank, Dharamshibhai; Joshi, Chaitanya
International Journal of Biological Macromolecules 113 (201873-81 doi
 
Spectroscopic studies of the interaction between alprazolam and apo-human serum transferrin as a drug carrier protein
Karimian Amroabadi, Marzieh; Taheri-Kafrani, Asghar; Heidarpoor Saremi, Leily; Rastegari, Ali Asghar
International Journal of Biological Macromolecules 108 (2018263-271 doi
 
Gene cloning, expression, molecular modeling and docking study of the protease SAPRH from Bacillus safensis strain RH12
Rekik, Hatem; Frikha, Fakher; Jaouadi, Nadia Zaraî; Jmal, Najah; Bejar, Samir; Jaouadi, Bassem
International Journal of Biological Macromolecules (2018doi
 
Characterization of cryptic allosteric site at IL-4Rα: New paradigm towards IL-4/IL-4R inhibition
Naz, Sehrish; Baigg, Nida; Khalil, Ruqaiya; Ul-Haq, Zaheer
International Journal of Biological Macromolecules (2018doi
 
The combinatory effect of Cyt1Aa flexibility and specificity against dipteran larvae improves the toxicity of Bacillus thuringensis kurstaki toxins
Zghal, Raida Zribi; Frikha, Fakher; Elleuch, Jihen; Darriet, Frederic; Chandre, Fabrice; Jaoua, Samir; Tounsi, Slim
International Journal of Biological Macromolecules (2018doi
 
Binding mechanism of lipase to Ligupurpuroside B extracted from Ku-Ding tea as studied by multi-spectroscopic and molecular docking methods
Ying, Ming; Meti, Manjunath D.; Xu, Hong; Wang, Yuhan; Lin, Jialiang; Wu, Zhibing; Han, Qingguo; Xu, Xu; He, Zhendan; Hong, Wenxu; Hu, Zhangli
International Journal of Biological Macromolecules (2018doi
 
Enhanced thermostability of halo-tolerant glutaminase from Bacillus licheniformis ATCC 14580 by immobilization onto nano magnetic cellulose sheet and its application in production of glutamic acid
Baskaran, Ram; Bandikari, Ramesh; Zuo, Wu; Qian, Jiaxin; Liu, Ziduo
International Journal of Biological Macromolecules (2018doi
 
Protein kinase A-dependent insulinotropic effect of selected flavonoids
Hameed, Abdul; Ashraf, Sajda; Israr Khan, M.; Hafizur, Rahman M.; Ul-Haq, Zaheer
International Journal of Biological Macromolecules (2018doi
 
Improved catalytic properties of a serine hydroxymethyl transferase from Idiomarina loihiensis by site directed mutagenesis
Kumar, Ashok; Wu, Gaobing; Wu, Zuo; Liu, Ziduo
International Journal of Biological Macromolecules (2018doi
 
New cholinesterase inhibitors for Alzheimer's disease: Structure activity relationship, kinetics and molecular docking studies of 1–butanoyl–3–arylthiourea derivatives
Larik, Fayaz Ali; Shah, Muhammad Shakil; Saeed, Aamer; Shah, Hamid Saeed; Channar, Pervaiz Ali; Bolte, Michael; Iqbal, Jamshed
International Journal of Biological Macromolecules (2018doi
 
Ligand-induced glutathione transferase degradation as a therapeutic modality: Investigation of a new metal-mediated affinity cleavage strategy for human GSTP1-1
Alqarni, Mohamed Hamed; Muharram, Magdy Mohamed; Labrou, Nikolaos E.
International Journal of Biological Macromolecules (2018doi
 
A new semi-automated workflow for chemical data retrieval and quality checking for modeling applications
Gadaleta, Domenico; Lombardo, Anna; Toma, Cosimo; Benfenati, Emilio
Journal of Cheminformatics 10 (1) (201860 doi
 
Life beyond the Tanimoto coefficient: similarity measures for interaction fingerprints
Rácz, Anita; Bajusz, Dávid; Héberger, Károly
Journal of Cheminformatics 10 (1) (201848 doi
 
Ambit-SMIRKS: a software module for reaction representation, reaction search and structure transformation
Kochev, Nikolay; Avramova, Svetlana; Jeliazkova, Nina
Journal of Cheminformatics 10 (1) (201842 doi
 
Novel pharmacological maps of protein lysine methyltransferases: key for target deorphanization
Rabal, Obdulia; Castellar, Andrea; Oyarzabal, Julen
Journal of Cheminformatics 10 (1) (201832 doi
 
ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database
Dong, Jie; Wang, Ning-Ning; Yao, Zhi-Jiang; Zhang, Lin; Cheng, Yan; Ouyang, Defang; Lu, Ai-Ping; Cao, Dong-Sheng
Journal of Cheminformatics 10 (1) (201829 doi
 
Effect of missing data on multitask prediction methods
de la Vega de León, Antonio; Chen, Beining; Gillet, Valerie J.
Journal of Cheminformatics 10 (1) (201826 doi
 
Finding the molecular scaffold of nuclear receptor inhibitors through high-throughput screening based on proteochemometric modelling
Qiu, Tianyi; Wu, Dingfeng; Qiu, Jingxuan; Cao, Zhiwei
Journal of Cheminformatics 10 (1) (201821 doi
 
A novel interaction fingerprint derived from per atom score contributions: exhaustive evaluation of interaction fingerprint performance in docking based virtual screening
Jasper, Julia B.; Humbeck, Lina; Brinkjost, Tobias; Koch, Oliver
Journal of Cheminformatics 10 (1) (201815 doi
 
3D-QSAR study of steroidal and azaheterocyclic human aromatase inhibitors using quantitative profile of protein–ligand interactions
Lee, Sehan; Barron, Mace G.
Journal of Cheminformatics 10 (1) (20182 doi
 
Single point mutations reveal amino acid residues important for Chromobacterium violaceum transaminase activity in the production of unnatural amino acids
Almahboub, Sarah A.; Narancic, Tanja; Fayne, Darren; O’Connor, Kevin E.
Scientific Reports 8 (1) (201817397 doi
 
Strategic single point mutation yields a solvent- and salt-stable transaminase from Virgibacillus sp. in soluble form
Guidi, Benedetta; Planchestainer, Matteo; Contente, Martina Letizia; Laurenzi, Tommaso; Eberini, Ivano; Gourlay, Louise J.; Romano, Diego; Paradisi, Francesca; Molinari, Francesco
Scientific Reports 8 (1) (201816441 doi
 
Urate transporter inhibitor lesinurad is a selective peroxisome proliferator-activated receptor gamma modulator (sPPARγM) in vitro
Heitel, Pascal; Gellrich, Leonie; Heering, Jan; Goebel, Tamara; Kahnt, Astrid; Proschak, Ewgenij; Schubert-Zsilavecz, Manfred; Merk, Daniel
Scientific Reports 8 (1) (201813554 doi
 
Deciphering the Odorant Binding, Activation, and Discrimination Mechanism of Dhelobp21 from Dastarus Helophoroides
Yu, Guang-Qiang; Li, Dong-Zhen; Lu, Yu-Lin; Wang, Ya-Qi; Kong, De-Xin; Wang, Man-Qun
Scientific Reports 8 (1) (201813506 doi
 
Activation of mineralocorticoid receptor by ecdysone, an adaptogenic and anabolic ecdysteroid, promotes glomerular injury and proteinuria involving overactive GSK3β pathway signaling
Lu, Minglei; Wang, Pei; Ge, Yan; Dworkin, Lance; Brem, Andrew; Liu, Zhangsuo; Gong, Rujun
Scientific Reports 8 (1) (201812225 doi
 
Novel 3D Structure Based Model for Activity Prediction and Design of Antimicrobial Peptides
Liu, Shicai; Bao, Jingxiao; Lao, Xingzhen; Zheng, Heng
Scientific Reports 8 (1) (201811189 doi
 
A systematic dissection of sequence elements determining β-Klotho and FGF interaction and signaling
Shi, Sally Yu; Lu, Ya-Wen; Richardson, Jason; Min, Xiaoshan; Weiszmann, Jennifer; Richards, William G.; Wang, Zhulun; Zhang, Zhongqi; Zhang, Jun; Li, Yang
Scientific Reports 8 (1) (201811045 doi
 
Novel 2-phenyloxypyrimidine derivative induces apoptosis and autophagy via inhibiting PI3K pathway and activating MAPK/ERK signaling in hepatocellular carcinoma cells
Wang, Jing; Sun, Peng; Chen, Yijun; Yao, Hequan; Wang, Shuzhen
Scientific Reports 8 (1) (201810923 doi
 
Structural determinants of specificity and regulation of activity in the allosteric loop network of human KLK8/neuropsin
Debela, Mekdes; Magdolen, Viktor; Skala, Wolfgang; Elsässer, Brigitta; Schneider, Eric L.; Craik, Charles S.; Biniossek, Martin L.; Schilling, Oliver; Bode, Wolfram; Brandstetter, Hans; Goettig, Peter
Scientific Reports 8 (1) (201810705 doi
 
Tannin-rich extracts from Lannea stuhlmannii and Lannea humilis (Anacardiaceae) exhibit hepatoprotective activities in vivo via enhancement of the anti-apoptotic protein Bcl-2
Sobeh, Mansour; Mahmoud, Mona F.; Hasan, Rehab A.; Abdelfattah, Mohamed A. O.; Sabry, Omar M.; Ghareeb, Mosad A.; El-Shazly, Assem M.; Wink, Michael
Scientific Reports 8 (1) (20189343 doi
 
QSAR-based molecular signatures of prenylated (iso)flavonoids underlying antimicrobial potency against and membrane-disruption in Gram positive and Gram negative bacteria
Araya-Cloutier, Carla; Vincken, Jean-Paul; van de Schans, Milou G. M.; Hageman, Jos; Schaftenaar, Gijs; den Besten, Heidy M. W.; Gruppen, Harry
Scientific Reports 8 (1) (20189267 doi
 
Rational Discovery of (+) (S) Abscisic Acid as a Potential Antifungal Agent: a Repurposing Approach
Khedr, Mohammed A.; Massarotti, Alberto; Mohamed, Maged E.
Scientific Reports 8 (1) (20188565 doi
 
Identification of small molecule compounds targeting the interaction of HIV-1 Vif and human APOBEC3G by virtual screening and biological evaluation
Ma, Ling; Zhang, Zhixin; Liu, Zhenlong; Pan, Qinghua; Wang, Jing; Li, Xiaoyu; Guo, Fei; Liang, Chen; Hu, Laixing; Zhou, Jinming; Cen, Shan
Scientific Reports 8 (1) (20188067 doi
 
Discovery of a novel IL-15 based protein with improved developability and efficacy for cancer immunotherapy
Hu, Qiyue; Ye, Xin; Qu, Xiangdong; Cui, Dongbing; Zhang, Lei; Xu, Zhibin; Wan, Hong; Zhang, Lianshan; Tao, Weikang
Scientific Reports 8 (1) (20187675 doi
 
Structure-guided Discovery of Dual-recognition Chemibodies
Cheng, Alan C.; Doherty, Elizabeth M.; Johnstone, Sheree; DiMauro, Erin F.; Dao, Jennifer; Luthra, Abhinav; Ye, Jay; Tang, Jie; Nixey, Thomas; Min, Xiaoshan; Tagari, Philip; Miranda, Les P.; Wang, Zhulun
Scientific Reports 8 (1) (20187570 doi
 
Predicting drug resistance related to ABC transporters using unsupervised Consensus Self-Organizing Maps
Estrada-Tejedor, Roger; Ecker, Gerhard F.
Scientific Reports 8 (1) (20186803 doi
 
Comparative analyses and structural insights of the novel cytochrome P450 fusion protein family CYP5619 in Oomycetes
Bamal, Hans Denis; Chen, Wanping; Mashele, Samson Sitheni; Nelson, David R.; Kappo, Abidemi Paul; Mosa, Rebamang Anthony; Yu, Jae-Hyuk; Tuszynski, Jack A.; Syed, Khajamohiddin
Scientific Reports 8 (1) (20186597 doi
 
In silico screening for human norovirus antivirals reveals a novel non-nucleoside inhibitor of the viral polymerase
Ferla, Salvatore; Netzler, Natalie E.; Ferla, Sebastiano; Veronese, Sofia; Tuipulotu, Daniel Enosi; Guccione, Salvatore; Brancale, Andrea; White, Peter A.; Bassetto, Marcella
Scientific Reports 8 (1) (20184129 doi
 
Molecular dynamic simulations reveal structural insights into substrate and inhibitor binding modes and functionality of Ecto-Nucleoside Triphosphate Diphosphohydrolases
Iqbal, Jamshed; Shah, Syed Jawad Ali
Scientific Reports 8 (1) (20182581 doi
 
Computer-aided Discovery of Peptides that Specifically Attack Bacterial Biofilms
Haney, Evan F.; Brito-Sánchez, Yoan; Trimble, Michael J.; Mansour, Sarah C.; Cherkasov, Artem; Hancock, Robert E. W.
Scientific Reports 8 (1) (20181871 doi
 
Molecular Mechanism of Resveratrol’s Lipid Membrane Protection
Fei, Qinqin; Kent, David; Botello-Smith, Wesley M.; Nur, Fariah; Nur, Saadia; Alsamarah, Abdelaziz; Chatterjee, Payal; Lambros, Maria; Luo, Yun
Scientific Reports 8 (1) (20181587 doi
 
Scaffold-Hopping from Synthetic Drugs by Holistic Molecular Representation
Grisoni, Francesca; Merk, Daniel; Byrne, Ryan; Schneider, Gisbert
Scientific Reports 8 (201816469 doi
 
Design and synthesis of some β-carboline derivatives as multi-target anticancer agents
Abdelsalam, Mohamed A.; AboulWafa, Omaima M.; Badawey, El-Sayed A. M.; El-Shoukrofy, Mai S.; El-Miligy, Mostafa M.; Gouda, Noha
Future Medicinal Chemistry 10 (24) (20182791-2814 doi
 
Covalent simulations of covalent/irreversible enzyme inhibition in drug discovery: a reliable technical protocol
Khan, Shama; Bjij, Imane; Olotu, Fisayo A.; Agoni, Clement; Adeniji, Emmanuel; S Soliman, Mahmoud E.
Future Medicinal Chemistry 10 (19) (20182265-2275 doi
 
Synthesis of pyrazolo-1,2,4-triazolo[4,3-a]quinoxalines as antimicrobial agents with potential inhibition of DHPS enzyme
Z El-Attar, Maryam A.; Elbayaa, Rasha Y.; Shaaban, Omaima G.; Habib, Nargues S.; Abdel Wahab, Abeer E.; Abdelwahab, Ibrahim A.; M El-Hawash, Soad A.
Future Medicinal Chemistry (2018doi
 
A review of ligand-based virtual screening web tools and screening algorithms in large molecular databases in the age of big data
Banegas-Luna, Antonio-Jesús; Cerón-Carrasco, José P.; Pérez-Sánchez, Horacio
Future Medicinal Chemistry (2018doi
 
Deep learning and virtual drug screening
Carpenter, Kristy A.; Cohen, David S.; Jarrell, Juliet T.; Huang, Xudong
Future Medicinal Chemistry (2018doi
 
Optimizing the flavanone core toward new selective nitrogen-containing modulators of ABC transporters
Ferreira, Ricardo J.; Baptista, Rafael; Moreno, Alexis; Madeira, Patricia G.; Khonkarn, Ruttiros; Baubichon-Cortay, Hélène; dos Santos, Daniel J. V. A.; Falson, Pierre; Ferreira, Maria-José U.
Future Medicinal Chemistry (2018doi
 
Plasmodium falciparum dihydroorotate dehydrogenase: a drug target against malaria
Hoelz, Lucas V. B.; Calil, Felipe A.; Nonato, Maria C.; Pinheiro, Luiz C. S.; Boechat, Nubia
Future Medicinal Chemistry (2018doi
 
Synthesis, molecular modeling and biological screening of some pyrazole derivatives as antileishmanial agents
Bekhit, Adnan A.; Saudi, Manal N.; Hassan, Ahmed M. M.; Fahmy, Salwa M.; Ibrahim, Tamer M.; Ghareeb, Doaa; El-Seidy, Aya M.; Al-qallaf, Sayed M.; Habib, Huda J.; A Bekhit, Alaa El-Din
Future Medicinal Chemistry (2018doi
 
Converging a Knowledge-Based Scoring Function: DrugScore2018
Dittrich, Jonas; Schmidt, Denis; Pfleger, Christopher; Gohlke, Holger
Journal of Chemical Information and Modeling (2018doi
 
Chemical Space and Diversity of NuBBE Database: A Chemoinformatic Characterization
Saldívar-González, Fernanda I.; Valli, Marilia; Andricopulo, Adriano Defini; da Silva Bolzani, Vanderlan; Medina-Franco, Jose Luis
Journal of Chemical Information and Modeling (2018doi
 
Comprehensive 3D-QSAR Model Predicts Binding Affinity of Structurally Diverse Sigma 1 Receptor Ligands
Peng, Youyi; Dong, Hiep; Welsh, William J.
Journal of Chemical Information and Modeling (2018doi
 
Comparative Assessment of Scoring Functions: The CASF-2016 Update
Su, Minyi; Yang, Qifan; Du, Yu; Feng, Guoqin; Liu, Zhihai; Li, Yan; Wang, Renxiao
Journal of Chemical Information and Modeling (2018doi
 
Molecular dynamics simulation of cyclooxygenase-2 complexes with indomethacin closo-carborane analogs
Sárosi, Menyhárt-Botond; Lybrand, Terry P.
Journal of Chemical Information and Modeling (2018doi
 
Toxic Colors: The Use of Deep Learning for Predicting Toxicity of Compounds Merely from Their Graphic Images
Fernandez, Michael; Ban, Fuqiang; Woo, Godwin; Hsing, Michael; Yamazaki, Takeshi; LeBlanc, Eric; Rennie, Paul S.; Welch, William J.; Cherkasov, Artem
Journal of Chemical Information and Modeling (2018doi
 
SAR-Guided Scoring Function and Mutational Validation Reveal Binding Mode of CGS-8216 at the α1+/γ2- Benzodiazepine Site
Siebert, David C. B.; Wieder, Marcus; Schlener, Lydia; Scholze, Petra; Boresch, Stefan; Langer, Thierry; Schnürch, Michael; Mihovilovic, Marko D.; Richter, Lars; Ernst, Margot; Ecker, Gerhard F.
Journal of Chemical Information and Modeling (2018doi
 
QM/MM Studies of Dph5 – A Promiscuous Methyltransferase in the Eukaryotic Biosynthetic Pathway of Diphthamide
Hörberg, Johanna; Saenz-Méndez, Patricia; Eriksson, Leif A.
Journal of Chemical Information and Modeling (2018doi
 
MixMD Probeview: Robust Binding Site Prediction from Cosolvent Simulations
Graham, Sarah; Leja, Noah; Carlson, Heather Ann
Journal of Chemical Information and Modeling (2018doi
 
Comparative Evaluation of Covalent Docking Tools
Scarpino, Andrea; Ferenczy, Gyorgy G.; Keserű, György M.
Journal of Chemical Information and Modeling (2018doi
 
Multi-Descriptor Read Across (MuDRA): a simple and transparent approach for developing accurate QSAR models
Alves, Vinicius M.; Golbraikh, Alexander; Capuzzi, Stephen Joseph; Liu, Kammy; Lam, Wai In; Korn, Daniel; Pozefsky, Diane; Andrade, Carolina Horta; Muratov, Eugene N.; Tropsha, Alexander
Journal of Chemical Information and Modeling (2018doi
 
A cheminformatic insight into the differences between terrestrial and marine originated natural products
Shang, Jun; Hu, Ben; Wang, Junmei; Zhu, Feng; Kang, Yu; Li, Dan; Sun, Huiyong; Kong, De-Xin; Hou, Tingjun
Journal of Chemical Information and Modeling (2018doi
 
In Silico Pharmacoepidemiologic Evaluation of Drug-Induced Cardiovascular Complications using Combined Classifiers
Cai, Chuipu; Fang, Jiansong; Guo, Pengfei; Wang, Qi; Hong, Huixiao; Moslehi, Javid; Cheng, Feixiong
Journal of Chemical Information and Modeling (2018doi
 
Peptidic Macrocycles
Kamenik, Anna Sophia; Lessel, Uta; Fuchs, Julian E.; Fox, Thomas; Liedl, Klaus R.
Journal of Chemical Information and Modeling (2018doi
 
Catalytic mechanism of the Ubiquitin-like NEDD8 transfer in RING E3-E2~nedd8-target Complex from QM/MM free energy simulations
Yue, Yufei; Ma, Yue; Qian, Ping; Guo, Hong
Journal of Chemical Information and Modeling (2018doi
 
Chalcones and bis-chalcones: As potential α-amylase inhibitors; synthesis, in vitro screening, and molecular modelling studies
Tajudeen Bale, Adebayo; Mohammed Khan, Khalid; Salar, Uzma; Chigurupati, Sridevi; Fasina, Tolulope; Ali, Farman; Kanwal; Wadood, Abdul; Taha, Muhammad; Sekhar Nanda, Sitanshu; Ghufran, Mehreen; Perveen, Shahnaz
Bioorganic Chemistry 79 (2018179-189 doi
 
Novel pyrimidine-pyridine hybrids: Synthesis, cyclooxygenase inhibition, anti-inflammatory activity and ulcerogenic liability
Abdelgawad, Mohamed A.; Bakr, Rania B.; Azouz, Amany A.
Bioorganic Chemistry 77 (2018339-348 doi
 
Synthesis, biological evaluation and molecular modeling of novel thienopyrimidinone and triazolothienopyrimidinone derivatives as dual anti-inflammatory antimicrobial agents
Bekhit, Adnan A.; Farghaly, Ahmed M.; Shafik, Ragab M.; Elsemary, Mona M. A.; Bekhit, Alaa El-Din A.; Guemei, Aida A.; El-Shoukrofy, Mai S.; Ibrahim, Tamer M.
Bioorganic Chemistry 77 (201838-46 doi
 
Syntheses and Evaluation of New Quinoline Derivatives for Inhibition of hnRNP K in Regulating Oncogene c-myc Transcription
Shu, Bing; Zeng, Ping; Kang, Shuangshuang; Li, Peng-Hui; Hu, Dexuan; Kuang, Guotao; Cao, Jiaojiao; Li, Xiaoya; Zhang, Meiling; An, Lin-Kun; Huang, Zhi-Shu; Li, Ding
Bioorganic Chemistry (2018doi
 
Synthesis of novel quinoline-based thiadiazole, evaluation of their antileishmanial potential and molecular docking studies
Barak Almandil, Noor; Taha, Muhammad; Rahim, Fazal; Wadood, Abdul; Imran, Syahrul; Alqahtani, Mohammed A.; Bamarouf, Yasser A.; Ibrahim, Mohamed; Mosaddik, Ashik; Gollapalli, Mohammed
Bioorganic Chemistry (2018doi
 
Synthesis of Benzothiazole Derivatives as a potent α-Glucosidase Inhibitor
Gollapalli, Mohammed; Taha, Muhammad; Tariq Javid, Muhammad; Barak Almandil, Noor; Rahim, Fazal; Wadood, Abdul; Mosaddik, Ashik; Ibrahim, Mohamed; Alqahtani, Mohammed A.; Bamarouf, Yasser A.
Bioorganic Chemistry (2018doi
 
Ursolic and oleanolic acid derivatives with cholinesterase inhibiting potential
Loesche, Anne; Köwitsch, Alexander; Lucas, Susana D.; Al-Halabi, Zayan; Sippl, Wolfgang; Al-Harrasi, Ahmed; Csuk, René
Bioorganic Chemistry (2018doi
 
N-Alkyl-1,5-Dideoxy-1,5-Imino-L-Fucitols as Fucosidase Inhibitors: Synthesis, Molecular Modelling and Activity Against Cancer Cell Lines
Zhou, Jian; Negi, Arvind; Mirallai, Styliana I.; Warta, Rolf; Herold-Mende, Christel; Carty, Michael P.; Ye, Xin-Shan; Murphy, Paul V.
Bioorganic Chemistry (2018doi
 
Synthesis, bioactivity and molecular modeling studies on potential anti-Alzheimer piperidinehydrazide-hydrazones
Parlar, Sulunay; Sayar, Gozde; Hande Tarikogullari, Ayse; Sozer Karadağli, Sumru; Alptuzun, Vildan; Erciyas, Ercin; Holzgrabe, Ulrike
Bioorganic Chemistry (2018doi
 
Synthesis and biological evaluation of new N-benzylpyridinium-based benzoheterocycles as potential anti-Alzheimer’s agents
Salehi, Naeimeh; Bi Fatemeh Mirjalili, Bi; Nadri, Hamid; Abdolahi, Zahra; Forootanfar, Hamid; Samzadeh-Kermani, Alireza; Tüylü Küçükkılınç, Tuba; Ayazgok, Beyza; Emami, Saeed; Haririan, Ismaeil; Sharifzadeh, Mohammad; Foroumadi, Alireza; Khoobi, Mehdi
Bioorganic Chemistry (2018doi
 
Synthesis, and anti-proliferative, Pim-1 kinase inhibitors and molecular docking of thiophenes derived from estrone
Mohareb, Rafat M.; Samir, Eman M.; Halim, Peter A.
Bioorganic Chemistry (2018doi
 
New Benzimidazothiazole Derivatives as Anti-inflammatory, Antitumor active agents: Synthesis, In-vitro and In-vivo Screening and Molecular Modeling Studies
El-Kerdawy, Mohamed M.; Ghali, Mariam A.; Darwish, Sara A.; Abdel-Aziz, Hatem A.; Elsheakh, Ahmad R.; Abdelrahman, Rehab S.; Hassan, Ghada S.
Bioorganic Chemistry (2018doi
 
Design, Synthesis and Bioevaluation of Tricyclic Fused Ring System as Dual Binding Site Acetylcholinesterase Inhibitors
Tahir Tanoli, Saba; Ramzan, Muhammad; Hassan, Abbas; Sadiq, Abdul; Saeed Jan, Muhammad; Khan, Farhan A.; Ullah, Farhat; Ahmad, Haseen; Bibi, Maria; Mahmood, Tariq; Rashid, Umer
Bioorganic Chemistry (2018doi
 
Synthesis and anti-proliferative activity of some new quinoline based 4,5-dihydropyrazoles and their thiazole hybrids as EGFR inhibitors
George, Riham F.; Samir, Eman M.; Abdelhamed, Mennatullah N.; Abdel Aziz, Hatem A.; Abbas, Safinaz E. S.
Bioorganic Chemistry (2018doi
 
Biology-Oriented Drug Synthesis (BIODS), In Vitro Urease Inhibitory Activity, and In Silico Study of S-Naproxen Derivatives
Mohiuddin, Ghulam; Mohammed Khan, Khalid; Salar, Uzma; Kanwal; Arif Lodhi, Muhammad; Wadood, Abdul; Riaz, Muhammad; Perveen, Shahnaz
Bioorganic Chemistry (2018doi
 
Dual EGFR/HER2 inhibitors and apoptosis inducers: New benzo[g]quinazoline derivatives bearing benzenesulfonamide as anticancer and radiosensitizers
Ghorab, Mostafa M.; Alsaid, Mansour S.; Soliman, Aiten M.
Bioorganic Chemistry 80 (2018611-620 doi
 
Synthesis and DNase I inhibitory properties of some 5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidines
Ts. Mavrova, Anelia; Dimov, Stefan; Yancheva, Denitsa; Kolarević, Ana; Ilić, Budimir S.; Kocić, Gordana; Šmelcerović, Andrija
Bioorganic Chemistry 80 (2018693-705 doi
 
Synthesis, antiproliferative activity and molecular docking of thiocolchicine urethanes
Majcher, Urszula; Urbaniak, Alicja; Maj, Ewa; Moshari, Mahshad; Delgado, Magdalena; Wietrzyk, Joanna; Bartl, Franz; Chambers, Timothy C.; Tuszynski, Jack A.; Huczyński, Adam
Bioorganic Chemistry (2018doi
 
Coumarin- dithiocarbamate hybrids as novel multitarget AChE and MAO-B inhibitors against Alzheimer’s Disease: Design, synthesis and biological evaluation
He, Qi; Liu, Jing; Lan, Jin-Shuai; Ding, Jiaoli; Sun, Yongbing; Fang, Yuanying; Jiang, Neng; Yang, Zunhua; Sun, Liyuan; Jin, Yi; Xie, Sai-Sai
Bioorganic Chemistry (2018doi
 
Synthesis, Antimicrobial activity and Molecular Modeling Study of 3-(5-Amino-(2H)-1,2,4-triazol-3-yl]-naphthyridinones as Potential DNA-gyrase inhibitors
Mohamed, Noha G.; Sheha, Mahmoud M.; Hassan, Hoda Y.; Abdel-Hafez, Lina Jamil M.; Omar, Farghaly A.
Bioorganic Chemistry (2018doi
 
Synthesis of 1H-1,2,3-triazole derivatives as new α-glucosidase inhibitors and their molecular docking studies
Kumar Avula, Satya; Khan, Ajmal; Ur Rehman, Najeeb; Anwar, Muhammad U.; Al-Abri, Zahra; Wadood, Abdul; Riaz, Muhammad; Csuk, Rene; Al-Harrasi, Ahmed
Bioorganic Chemistry (2018doi
 
Flurbiprofen Derivatives as Novel α-Amylase Inhibitors: Biology-Oriented Drug Synthesis (BIODS), In Vitro, and In Silico Evaluation
Khan, Momin; Alam, Aftab; Mohammed Khan, Khalid; Salar, Uzma; Chigurupati, Sridevi; Wadood, Abdul; Ali, Farman; Islam Mohammad, Jahidul; Riaz, Muhammad; Perveen, Shahnaz
Bioorganic Chemistry (2018doi
 
Structure-based design of some isonicotinic acid hydrazide analogues as potential antitubercular agents
Atta, Amal; Fahmy, Salwa; Rizk, Ola; Sriram, Dharmarajan; Mahran, Mona A.; Labouta, Ibrahim M.
Bioorganic Chemistry (2018doi
 
Design, Synthesis and Docking Study of Pyridine and Thieno[2,3-b] pyridine Derivatives as Anticancer PIM-1 Kinase inhibitors
Abdelaziz, Marwa E.; El-Miligy, Mostafa M. M.; Fahmy, Salwa M.; Mahran, Mona A.; Hazzaa, Aly A.
Bioorganic Chemistry (2018doi
 
Discovery of Polar Spirocyclic Orally Bioavailable Urea Inhibitors of Soluble Epoxide Hydrolase
Lukin, Alexey; Kramer, Jan; Hartmann, Markus; Weizel, Lilia; Hernandez-Olmos, Victor; Falahati, Konstantin; Burghardt, Irene; Kalinchenkova, Natalia; Bagnyukova, Darya; Zhurilo, Nikolay; Rautio, Jarkko; Forsberg, Markus; Ihalainen, Jouni; Auriola, Seppo; Leppänen, Jukka; Konstantinov, Igor; Pogoryelov, Denys; Proschak, Ewgenij; Dar'in, Dmitry; Krasavin, Mikhail
Bioorganic Chemistry (2018doi
 
Novel benzotriazole N-acylarylhydrazone hybrids: Design, synthesis, anticancer activity, effects on cell cycle profile, caspase-3 mediated apoptosis and FAK inhibition
Kassab, Asmaa E.; Hassan, Rasha A.
Bioorganic Chemistry (2018doi
 
Synthesis, biological activities, and molecular docking studies of 2-mercaptobenzimidazole based derivatives
Ali, Mumtaz; Ali, Sardar; Khan, Momin; Rashid, Umer; Ahmad, Manzoor; Khan, Ajmal; Sulaiman Al-Harrasi, Ahmed; Ullah, Farhat; Latif, Abdul
Bioorganic Chemistry (2018doi
 
Tetrahydroindolocarbazoles (THICZs) as New Class of Urokinase (uPA) Inhibitors: Synthesis, Anticancer Evaluation, DNA-Damage Determination, and Molecular Modelling Study
El-Sharief, Marwa A. M. Sh; El-Naggar, Mohamed H.; Ahmed, Entesar M.; El-Messery, Shahenda M.; Mahmoud, Abeer E.; Ali, Mamdouh M.; Salem, Lamiaa M.; Mahrous, Karima F.; El Sayed, Mardia T.
Bioorganic Chemistry (2018doi
 
Structure-Based Design of Free Fatty Acid Receptor 1 Agonists Bearing Non-biphenyl Scaffold
Li, Zheng; Chen, Yueming; Zhang, Yuhan; Jiang, Hongwei; Liu, Yanzhi; Chen, Yufang; Zhang, Luyong; Qian, Hai
Bioorganic Chemistry (2018doi
 
3-Aryl/Heteroaryl-5-Amino-1-(3’,4’,5’-Trimethoxybenzoyl)-1,2,4-Triazoles as Antimicrotubule Agents. Design, Synthesis, Antiproliferative Activity and Inhibition of Tubulin Polymerization
Romagnoli, Romeo; Prencipe, Filippo; Oliva, Paola; Baraldi, Stefania; Giovanni Baraldi, Pier; Brancale, Andrea; Ferla, Salvatore; Hamel, Ernest; Bortolozzi, Roberta; Viola, Giampietro
Bioorganic Chemistry (2018doi
 
3-(E)-Styryl-2H-chromene derivatives as potent and selective monoamine oxidase B inhibitors
Takao, Koichi; Yahagi, Hideaki; Uesawa, Yoshihiro; Sugita, Yoshiaki
Bioorganic Chemistry 77 (2018436-442 doi
 
Azole-hydrazone derivatives: Design, synthesis, in vitro biological evaluation, dual EGFR/HER2 inhibitory activity, cell cycle analysis and molecular docking study as anticancer agents
Labib, Madlen B.; Philoppes, John N.; Lamie, Phoebe F.; Ahmed, Esam R.
Bioorganic Chemistry 76 (Supplement C) (201867-80 doi
 
Design, synthesis and evaluation of resveratrol-indazole hybrids as novel monoamine oxidases inhibitors with amyloid-β aggregation inhibition
Lan, Jin-Shuai; Liu, Yun; Hou, Jian-wei; Yang, Jing; Zhang, Xin-Yu; Zhao, Yuan; Xie, Sai-Sai; Ding, Yue; Zhang, Tong
Bioorganic Chemistry 76 (Supplement C) (2018130-139 doi
 
Design, synthesis and evaluation of novel N-hydroxybenzamides/N-hydroxypropenamides incorporating quinazolin-4(3H)-ones as histone deacetylase inhibitors and antitumor agents
Hieu, Doan Thanh; Anh, Duong Tien; Tuan, Nguyen Minh; Hai, Pham-The; Huong, Le-Thi-Thu; Kim, Jisung; Kang, Jong Soon; Vu, Tran Khac; Dung, Phan Thi Phuong; Han, Sang-Bae; Nam, Nguyen-Hai; Hoa, Nguyen-Dang
Bioorganic Chemistry 76 (2018258-267 doi
 
Modification of Bischler-Möhlau indole derivatives through palladium catalyzed Suzuki reaction as effective cholinesterase inhibitors, their kinetic and molecular docking studies
Parveen, Shaista; Shah, Muhammad Shakil; Zaib, Sumera; Gul, Tayyaba; Khan, Khalid Mohammed; Iqbal, Jamshed; Hassan, Abbas
Bioorganic Chemistry 76 (2018166-176 doi
 
Synthetic nicotinic/isonicotinic thiosemicarbazides: In vitro urease inhibitory activities and molecular docking studies
Ali, Basharat; Mohammed Khan, Khalid; Arshia; Kanwal; Hussain, Shafqat; Hussain, Safdar; Ashraf, Muhammad; Riaz, Muhammad; Wadood, Abdul; Perveen, Shahnaz
Bioorganic Chemistry (2018doi
 
Design, Synthesis and Anticancer Studies of Novel Aminobenzazolyl Pyrimidines as Tyrosine Kinase Inhibitors
Chikhale, Rupesh; Thorat, Sonali; Choudhary, Rajan Kumar; Gadewal, Nikhil; Khedekar, Pramod
Bioorganic Chemistry (2018doi
 
Design, synthesis, analgesic, anti-inflammatory activity of novel pyrazolones possessing aminosulfonyl pharmacophore as inhibitors of COX-2/5-LOX enzymes: Histopathological and docking studies
Abdelgawad, Mohamed A.; Labib, Madlen B.; Ali, Waleed A. M.; Kamel, Gehan; Azouz, Amany A.; El-Nahass, E. L. Shaymaa
Bioorganic Chemistry (2018doi
 
Synthesis, anti-Inflammatory screening, molecular docking, and COX-1,2/-5-LOX inhibition profile of some novel quinoline derivatives
Chaaban, Ibrahim; Rizk, Ola H.; Ibrahim, Tamer M.; Henen, Shery S.; El-Khawass, El-Sayeda M.; Bayad, Aida E.; El-Ashmawy, Ibrahim M.; Nematalla, Hisham A.
Bioorganic Chemistry (2018doi
 
Norditerpenoid alkaloids of Delphinium denudatum as cholinesterase inhibitors
Ahmad, Hanif; Ahmad, Shujaat; Ali, Mumtaz; latif, Abdul; Adnan Ali Shah, Syed; Naz, Humera; ur Rahman, Najeeb; Shaheen, Farzana; Wadood, Abdul; Ullah Khan, Hidayat; Ahmad, Manzoor
Bioorganic Chemistry (2018doi
 
Design, synthesis of novel isoindoline hybrids as COX-2 inhibitors: anti-inflammatory, analgesic activities and docking study
Labib, Madlen B.; Sharkawi, Souty M. Z.; El-Daly, Mahmoud
Bioorganic Chemistry (2018doi
 
Molecular modelling and Synthesis of Spiroimidazolidine-2,4-diones with Dual Activities as Hypoglycemic Agents and Selective Inhibitors of Aldose Reductase
Salem, Manar G.; Abdel Aziz, Yasmine M.; Elewa, Marwa; Elshihawy, Hosam A.; Said, Mohamed M.
Bioorganic Chemistry (2018doi
 
Design, Synthesis, In-Vitro Thymidine Phosphorylase Inhibition, In-Vivo Antiangiogenic and In-Silico Studies of C-6 substituted dihydropyrimidines
Iftikhar, Fatima; Yoqoob, Farhana; Tabassum, Nida; Saeed Jan, Muhammad; Sadiq, Abdul; Tahir, Saba; Batool, Tahira; Niaz, Basit; Latif Ansari, Farzana; Iqbal Chaudhary, Muhammad; Rashid, Umer
Bioorganic Chemistry (2018doi
 
Synthesis, molecular modelling and biological evaluation of tetrasubstituted thiazoles towards cholinesterase enzymes and cytotoxicity studies
Mumtaz, Amara; Shoaib, Muhammad; Zaib, Sumera; Shah, Muhammad Shakil; Bhatti, Huma Aslam; Saeed, Aamer; Hussain, Izhar; Iqbal, Jamshed
Bioorganic Chemistry (2018doi
 
Tyrosine Kinase Inhibition Effects of Novel Pyrazolo[1,5-a]pyrimidines and Pyrido[2,3-d]pyrimidines Ligand: Synthesis, Biological Screening and Molecular Modeling Studies
El Sayed, Mardia T.; Hussein, Hoda A.; Elebiary, Nora M.; Hassan, Ghada S.; Elmessery, Shahenda M.; Elsheakh, Ahmed R.; Nayel, Mohamed; Abdel-Aziz, Hatem A.
Bioorganic Chemistry (2018doi
 
Design and Synthesis of some new carboxamide and propanamide derivatives bearing phenylpyridazine as a core ring and the investigation of their inhibitory potential on in-vitro acetylcholinesterase and butyrylcholinesterase
Kilic, Burcu; Gulcan, Hayrettin O.; Aksakal, Fatma; Ercetin, Tugba; Oruklu, Nihan; Umit Bagriacik, E.; Dogruer, Deniz S.
Bioorganic Chemistry (2018doi
 
Design, synthesis and anticancer evaluation of 1H-pyrazolo[3,4-d]pyrimidine derivatives as potent EGFRWT and EGFRT790M inhibitors and apoptosis inducers
Gaber, Ahmed A.; Bayoumi, Ashraf H.; El-morsy, Ahmed M.; Sherbiny, Farag F.; Mehany, Ahmed B. M.; Eissa, Ibrahim H.
Bioorganic Chemistry (2018doi
 
A new entry into the portfolio of α-glucosidase inhibitors as potent therapeutics for type 2 diabetes: design, bioevaluation and one-pot multi-component synthesis of diamine-bridged coumarinyl oxadiazole conjugates
Kazmi, Madiha; Zaib, Sumera; Ibrar, Aliya; Tayyeba Amjad, Sayyeda; Shafique, Zainab; Mehsud, Saifullah; Saeed, Aamer; Iqbal, Jamshed; Khan, Imtiaz
Bioorganic Chemistry (2018doi
 
NO inhibitors function as potential anti-neuroinflammatory agents for AD from the flowers of Inula japonica
Liu, Feng; Dong, Bangjian; Yang, Xueyuan; Yang, Yuling; Zhang, Jie; Jin, Da-Qing; Ohizumi, Yasushi; Lee, Dongho; Xu, Jing; Guo, Yuanqiang
Bioorganic Chemistry (2018doi
 
Novel 3-phenylcoumarin–lipoic acid conjugates as multi-functional agents for potential treatment of Alzheimer's disease
Jalili-Baleh, Leili; Nadri, Hamid; Forootanfar, Hamid; Samzadeh-Kermani, Alireza; Tüylü Küçükkılınç, Tuba; Ayazgok, Beyza; Rahimifard, Mahban; Baeeri, Maryam; Doostmohammadi, Mohsen; Firoozpour, Loghman; Nasir Abbas Bukhari, Syed; Abdollahi, Mohammad; Reza Ganjali, Mohammad; Emami, Saeed; Khoobi, Mehdi; Foroumadi, Alireza
Bioorganic Chemistry (2018doi
 
Novel N-substituted 5–aminosalicylamides as dual inhibitors of cyclooxygenase and 5-lipoxygenase enzymes: Synthesis, biological evaluation and docking study
El-Nagar, Mohamed K. S.; Abdu-Allah, Hajjaj H. M.; Salem, Ola I. A.; Kafafy, Abdel-Hamid N.; Farghaly, Hanan S. M.
Bioorganic Chemistry (2018doi
 
Could the presence of sodium ion influence the accuracy and precision of the ligand-posing in the human A2A adenosine receptor orthosteric binding site using a molecular docking approach? Insights from Dockbench
Margiotta, Enrico; Deganutti, Giuseppe; Moro, Stefano
Journal of Computer-Aided Molecular Design (2018doi
 
SAMPL6 host–guest challenge: binding free energies via a multistep approach
Eken, Yiğitcan; Patel, Prajay; Díaz, Thomas; Jones, Michael R.; Wilson, Angela K.
Journal of Computer-Aided Molecular Design (2018doi
 
Absolute and relative pKa predictions via a DFT approach applied to the SAMPL6 blind challenge
Zeng, Qiao; Jones, Michael R.; Brooks, Bernard R.
Journal of Computer-Aided Molecular Design (2018doi
 
Conformational ensemble comparison for small molecules in drug discovery
Habgood, Matthew
Journal of Computer-Aided Molecular Design (2018doi
 
Demystifying the pH dependent conformational changes of human heparanase pertaining to structure–function relationships: an in silico approach
Nagarajan, Hemavathy; Vetrivel, Umashankar
Journal of Computer-Aided Molecular Design (2018doi
 
Comparing the performance of meta-classifiers—a case study on selected imbalanced data sets relevant for prediction of liver toxicity
Jain, Sankalp; Kotsampasakou, Eleni; Ecker, Gerhard F.
Journal of Computer-Aided Molecular Design (2018doi
 
In-silico guided discovery of novel CCR9 antagonists
Zhang, Xin; Cross, Jason B.; Romero, Jan; Heifetz, Alexander; Humphries, Eric; Hall, Katie; Wu, Yuchuan; Stucka, Sabrina; Zhang, Jing; Chandonnet, Haoqun; Lippa, Blaise; Ryan, M. Dominic; Baber, J. Christian
Journal of Computer-Aided Molecular Design (2018doi
 
Design, Synthesis, and Biological Evaluation of Novel 1,3,4-Thiadiazole Derivatives as Potential Antitumor Agents against Chronic Myelogenous Leukemia: Striking Effect of Nitrothiazole Moiety
Altıntop, D. Mehlika; Ciftci, I. Halil; Radwan, O. Mohamed; Sever, Belgin; Kaplancıklı, A. Zafer; Ali, F. Taha; Koga, Ryoko; Fujita, Mikako; Otsuka, Masami; Özdemir, Ahmet
Molecules 23 (1) (2018doi
 
PKIDB: A Curated, Annotated and Updated Database of Protein Kinase Inhibitors in Clinical Trials
Carles, Fabrice; Bourg, Stéphane; Meyer, Christophe; Bonnet, Pascal
Molecules 23 (4) (2018doi
 
Design, Synthesis and Docking Studies of Novel Macrocyclic Pentapeptides as Anticancer Multi-Targeted Kinase Inhibitors
Amr, Abd; Abo-Ghalia, Mohamed; Moustafa, Gaber; Al-Omar, Mohamed; Nossier, Eman; Elsayed, Elsayed
Molecules 23 (10) (2018doi
 
Design, Synthesis and Cytotoxic Evaluation of Novel Chalcone Derivatives Bearing Triazolo[4,3-a]-quinoxaline Moieties as Potent Anticancer Agents with Dual EGFR Kinase and Tubulin Polymerization Inhibitory Effects
Alswah, Mohamed; Bayoumi, H. Ashraf; Elgamal, Kamal; Elmorsy, Ahmed; Ihmaid, Saleh; Ahmed, E. Hany
Molecules 23 (1) (2018doi
 
Enantioseparation, Stereochemical Assignment and Chiral Recognition Mechanism of Sulfoxide-Containing Drugs
Xiong, Fei; Yang, Bei-Bei; Zhang, Jie; Li, Li
Molecules 23 (10) (2018doi
 
Carbamates as Potential Prodrugs and a New Warhead for HDAC Inhibition
King, Kristina; Hauser, Alexander-Thomas; Melesina, Jelena; Sippl, Wolfgang; Jung, Manfred
Molecules 23 (2) (2018doi
 
Design, Synthesis and Evaluation of N-pyrazinylbenzamides as Potential Antimycobacterial Agents
Zitko, Jan; Mindlová, Alžběta; Valášek, Ondřej; Jand’ourek, Ondřej; Paterová, Pavla; Janoušek, Jiří; Konečná, Klára; Doležal, Martin
Molecules 23 (9) (2018doi
 
A Comprehensive In Silico Method to Study the QSTR of the Aconitine Alkaloids for Designing Novel Drugs
Wang, Ming-Yang; Liang, Jing-Wei; Olounfeh, Kamara; Sun, Qi; Zhao, Nan; Meng, Fan-Hao
Molecules 23 (9) (2018doi
 
Combining a QSAR Approach and Structural Analysis to Derive an SAR Map of Lyn Kinase Inhibition
Naboulsi, Imane; Aboulmouhajir, Aziz; Kouisni, Lamfeddal; Bekkaoui, Faouzi; Yasri, Abdelaziz
Molecules 23 (12) (2018doi
 
A Novel Class of Schistosoma mansoni Histone Deacetylase 8 (HDAC8) Inhibitors Identified by Structure-Based Virtual Screening and In Vitro Testing
Simoben, V. Conrad; Robaa, Dina; Chakrabarti, Alokta; Schmidtkunz, Karin; Marek, Martin; Lancelot, Julien; Kannan, Srinivasaraghavan; Melesina, Jelena; Shaik, B. Tajith; Pierce, J. Raymond; Romier, Christophe; Jung, Manfred; Sippl, Wolfgang
Molecules 23 (3) (2018doi
 
Design, Synthesis and Docking Studies of Flavokawain B Type Chalcones and Their Cytotoxic Effects on MCF-7 and MDA-MB-231 Cell Lines
Abu Bakar, Addila; Akhtar, N. Muhammad; Mohd Ali, Norlaily; Yeap, K. Swee; Quah, K. Ching; Loh, Wan-Sin; Alitheen, B. Noorjahan; Zareen, Seema; Ul-Haq, Zaheer; Shah, A. Syed
Molecules 23 (3) (2018doi
 
Computer-Aided Discovery of Small Molecule Inhibitors of Transcriptional Activity of TLX (NR2E1) Nuclear Receptor
Dueva, Evgenia; Singh, Kriti; Kalyta, Anastasia; LeBlanc, Eric; Rennie, Paul; Cherkasov, Artem
Molecules 23 (11) (2018doi
 
Design, Synthesis and in Combo Antidiabetic Bioevaluation of Multitarget Phenylpropanoic Acids
Colín-Lozano, Blanca; Estrada-Soto, Samuel; Chávez-Silva, Fabiola; Gutiérrez-Hernández, Abraham; Cerón-Romero, Litzia; Giacoman-Martínez, Abraham; Almanza-Pérez, C. Julio; Hernández-Núñez, Emanuel; Wang, Zhilong; Xie, Xin; Cappiello, Mario; Balestri, Francesco; Mura, Umberto; Navarrete-Vazquez, Gabriel
Molecules 23 (2) (2018doi
 
Kinase Inhibitory Activities and Molecular Docking of a Novel Series of Anticancer Pyrazole Derivatives
Nossier, Eman; Abd El-Karim, Somaia; Khalifa, Nagy; El-Sayed, Ali; Hassan, Emad; El-Hallouty, Salwa
Molecules 23 (12) (2018doi
 
Indole Derivatives as Cyclooxygenase Inhibitors: Synthesis, Biological Evaluation and Docking Studies
Bhat, Mashooq; Al-Omar, Mohamed; Raish, Mohammad; Ansari, Mushtaq; Abuelizz, Hatem; Bakheit, Ahmed; Naglah, Ahmed
Molecules 23 (6) (2018doi
 
Indole-3-Carbonitriles as DYRK1A Inhibitors by Fragment-Based Drug Design
Meine, Rosanna; Becker, Walter; Falke, Hannes; Preu, Lutz; Loaëc, Nadège; Meijer, Laurent; Kunick, Conrad
Molecules 23 (2) (2018doi
 
Bacterial Production, Characterization and Protein Modeling of a Novel Monofuctional Isoform of FAD Synthase in Humans: An Emergency Protein?
Leone, Piero; Galluccio, Michele; Barbiroli, Alberto; Eberini, Ivano; Tolomeo, Maria; Vrenna, Flavia; Gianazza, Elisabetta; Iametti, Stefania; Bonomi, Francesco; Indiveri, Cesare; Barile, Maria
Molecules 23 (1) (2018doi
 
A Tri-O-Bridged Diels-Alder Adduct from Cortex Mori Radicis
Lu, An-Qi; Chen, Ming-Hua; Gao, Jie; Wang, Lu; Yang, Han-Yu; Li, Lan; Zhang, Bo; He, Hao-Ke; Wang, Su-Juan
Molecules 23 (1) (2018doi
 
Theoretical Calculation and Experimental Verification Demonstrated the Impossibility of Finding Haptens Identifying Triphenylmethane Dyes and Their Leuco Metabolites Simultaneously
Kong, De-Xin; Lv, Fang; Hu, Ben; Cao, Li-Min
Molecules 23 (3) (2018doi
 
Role of Extracellular Loops and Membrane Lipids for Ligand Recognition in the Neuronal Adenosine Receptor Type 2A: An Enhanced Sampling Simulation Study
Cao, Ruyin; Giorgetti, Alejandro; Bauer, Andreas; Neumaier, Bernd; Rossetti, Giulia; Carloni, Paolo
Molecules 23 (10) (2018doi
 
Targeted Synthesis of Complex Spiro[3H-indole-3,2′-pyrrolidin]-2(1H)-ones by Intramolecular Cyclization of Azomethine Ylides: Highly Potent MDM2–p53 Inhibitors
Gollner, Andreas; Weinstabl, Harald; Fuchs, Julian E.; Rudolph, Dorothea; Garavel, Geraldine; Hofbauer, Karin S.; Karolyi-Oezguer, Jale; Gmaschitz, Gerhard; Hela, Wolfgang; Kerres, Nina; Grondal, Elisabeth; Werni, Patrick; Ramharter, Juergen; Broeker, Joachim; McConnell, Darryl B.
ChemMedChem (2018doi
 
Structure‐Activity Relationship Studies on (R)‐PFI‐2 Analogs as Inhibitors of Histone Lysine Methyltransferase SETD7
Lenstra Danny, C.; Damen, Eddy; Leenders Ruben, G. G.; Blaauw Richard, H.; Rutjes Floris, P. J. T.; Wegert, Anita; Mecinovic, Jasmin
ChemMedChem (2018doi
 
Synthesis, crystallization studies and in vitro characterization of novel cinnamic acid derivatives as SmHDAC8 inhibitors for the treatment of Schistosomiasis
Bayer, Theresa; Chakrabarti, Alokta; Lancelot, Julien; Shaik Tajith, B.; Hausmann, Kristin; Melesina, Jelena; Schmidtkunz, Karin; Marek, Martin; Erdmann, Frank; Schmidt, Matthias; Robaa, Dina; Romier, Christophe; Pierce Raymond, J.; Jung, Manfred; Sippl, Wolfgang
ChemMedChem (2018doi
 
Synthesis and pharmacological evaluation of enantiomerically pure GluN2B selective NMDA receptor antagonists
Wünsch, Bernhard; Börgel, Frederik; Szermerski, Marina; Schreiber Julian, A.; Temme, Louisa; Strutz-Seebohm, Nathalie; Lehmkuhl, Kirstin; Schepmann, Dirk; Ametamey Simon, M.; Seebohm, Guiscard; Schmidt Thomas, J.
ChemMedChem (2018doi
 
Targeting protein kinase CK1δ with Riluzole: could it be one of the possible missing bricks to interpret its effect in the treatment of ALS from a molecular point of view?
Bissaro, Maicol; Federico, Stephanie; Salmaso, Veronica; Sturlese, Mattia; Spalluto, Giampiero; Moro, Stefano
ChemMedChem (2018doi
 
On the implication of water on fragment-to-ligand growth in kinase binding thermodynamics
Klebe, Gerhard; Barbara Wienen-Schmidt, Barbara; Wulsdorf, Tobias; Jonker, Henry R. A.; Saxena, Krishna; Kudlinzki, Denis; Linhard, Verena; Sreeramulu, Sridhar; Heine, Andreas; Schwalbe, Harald
ChemMedChem (2018doi
 
Structural basis of substrate recognition and covalent inhibition of Cdu1 from Chlamydia trachomatis
Ramirez Yesid, Andres; Adler, Thomas; Altmann, Eva; Tiesmeyer, Christian; Klemm, Theresa; Sauer, Florian; Kathman, Stefan; Statsyuk, Alexander; Sotriffer, Christoph; Kisker, Caroline
ChemMedChem (2018doi
 
Selective optimization of Pranlukast to farnesoid X receptor modulators
Schierle, Simone; Schmidt, Jurema; Kaiser, Astrid; Merk, Daniel
ChemMedChem (2018doi
 
Synthesis and biological evaluation of indole‐2‐carbohydrazide derivatives as anti‐cancer agents with anti‐angiogenic and anti‐proliferative activities
Zhang, J.; Liu, T.; Chen, M.; Liu, F.; Liu, X.; Zhang, J.; Lin, J.; Jin, Y.
ChemMedChem (2018doi
 
Probing ligand structure-activity relationships in pregnane X receptor (PXR): efavirenz and 8-hydroxyefavirenz exhibit divergence in activation
Narayanan, Bhargavi; Lade, Julie; Heck, Carley J. S.; Dietz, Kevin D.; Wade, Herschel V.; Bumpus, Namandje N.
ChemMedChem (2018doi
 
Dichlorophenylacrylonitriles as AhR Ligands displaying selective breast cancer cytotoxicity in vitro
Baker Jennifer, R.; Gilbert, Jayne; Paula, Stefan; Zhu, Xiao; Sakoff Jennette, A.; McCluskey, Adam
ChemMedChem (2018doi
 
CHIPMUNK: A virtual synthesizable small molecule library for medicinal chemistry exploitable for protein-protein interaction modulators
Humbeck, Lina; Weigang, Sebastian; Schäfer, Till; Mutzel, Petra; Koch, Oliver
ChemMedChem (2018doi
 
Predicting opioid receptor binding affinity of pharmacologically unclassified designer substances using molecular docking
Ellis, Christopher R.; Kruhlak, Naomi L.; Kim, Marlene T.; Hawkins, Edward G.; Stavitskaya, Lidiya
PLOS ONE 13 (5) (2018e0197734 doi
 
Pharmacophore modeling for identification of anti-IGF-1R drugs and in-vitro validation of fulvestrant as a potential inhibitor
Khalid, Samra; Hanif, Rumeza; Jabeen, Ishrat; Mansoor, Qaisar; Ismail, Muhammad
PLOS ONE 13 (5) (2018doi
 
In silico identification and experimental validation of hits active against KPC-2 β-lactamase
Klein, Raphael; Linciano, Pasquale; Celenza, Giuseppe; Bellio, Pierangelo; Papaioannou, Sofia; Blazquez, Jesus; Cendron, Laura; Brenk, Ruth; Tondi, Donatella
PLOS ONE 13 (11) (2018e0203241 doi
 
Molecular structures of cdc2-like kinases in complex with a new inhibitor chemotype
Walter, Anne; Chaikuad, Apirat; Helmer, Renate; Loaëc, Nadège; Preu, Lutz; Ott, Ingo; Knapp, Stefan; Meijer, Laurent; Kunick, Conrad
PLOS ONE 13 (5) (2018e0196761 doi
 
Role of simple descriptors and applicability domain in predicting change in protein thermostability
McGuinness, Kenneth N.; Pan, Weilan; Sheridan, Robert P.; Murphy, Grant; Crespo, Alejandro
PLOS ONE 13 (9) (2018e0203819 doi
 
Ligand field molecular dynamics simulation of Pt(II)-phenanthroline binding to N-terminal fragment of amyloid-β peptide
Turner, Matthew; Mutter, Shaun T.; Deeth, Robert J.; Platts, James A.
PLOS ONE 13 (3) (2018e0193668 doi
 
Iron is a centrally bound cofactor of specifier proteins involved in glucosinolate breakdown
Backenköhler, Anita; Eisenschmidt, Daniela; Schneegans, Nicola; Strieker, Matthias; Brandt, Wolfgang; Wittstock, Ute
PLOS ONE 13 (11) (2018e0205755 doi
 
The importance of negative determinants as modulators of CK2 targeting. The lesson of Akt2 S131
Vilardell, Jordi; Girardi, Cristina; Marin, Oriano; Cozza, Giorgio; Pinna, Lorenzo A.; Ruzzene, Maria
PLOS ONE 13 (3) (2018doi
 
Virtual screening using covalent docking to find activators for G245S mutant p53
Omar, Sara Ibrahim; Lepre, Marco Gaetano; Morbiducci, Umberto; Deriu, Marco Agostino; Tuszynski, Jack A.
PLOS ONE 13 (9) (2018e0200769 doi
 
Bioinformatics: A rational combine approach used for the identification and in-vitro activity evaluation of potent β-Glucuronidase inhibitors
Yousuf, Maria; Shaikh, Nimra Naveed; Ul-Haq, Zaheer; Choudhary, M. Iqbal
PLOS ONE 13 (12) (2018e0200502 doi
 
Computational Analysis of Kinase Inhibitors Identifies Promiscuity Cliffs across the Human Kinome
Miljković, Filip; Bajorath, Jürgen
ACS Omega 3 (12) (201817295-17308 doi
 
Acetylcholinesterase Choline-Based Ionic Liquid Inhibitors: In Vitro and in Silico Molecular Docking Studies
Siopa, Filipa; Frade, Raquel F. M.; Diniz, Ana; Andrade, Joana M.; Nicolai, Marisa; Meirinhos, Ana; Lucas, Susana D.; Marcelo, Filipa; Afonso, Carlos A. M.; Rijo, Patrícia
ACS Omega 3 (12) (201817145-17154 doi
 
Computational Assessment of Chemical Saturation of Analogue Series under Varying Conditions
Yonchev, Dimitar; Vogt, Martin; Stumpfe, Dagmar; Kunimoto, Ryo; Miyao, Tomoyuki; Bajorath, Jürgen
ACS Omega 3 (11) (201815799-15808 doi
 
Binding Analysis of the Inositol-Requiring Enzyme 1 Kinase Domain
Carlesso, Antonio; Chintha, Chetan; Gorman, Adrienne M.; Samali, Afshin; Eriksson, Leif A.
ACS Omega 3 (10) (201813313-13322 doi
 
Discovery of the Orally Effective Thyrotropin-Releasing Hormone Mimetic: 1-{N-[(4S,5S)-(5-Methyl-2-oxooxazolidine-4-yl)carbonyl]-3-(thiazol-4-yl)-l-alanyl}-(2R)-2-methylpyrrolidine Trihydrate (Rovatirelin Hydrate)
Kobayashi, Naotake; Sato, Norihito; Fujimura, Yuko; Kihara, Tsuyoshi; Sugita, Katsuji; Takahashi, Kouji; Koike, Katsumi; Sugawara, Tamio; Tada, Yukio; Nakai, Hiroshi; Yoshikawa, Takayoshi
ACS Omega 3 (10) (201813647-13666 doi
 
Conformational Sampling of Macrocyclic Drugs in Different Environments: Can We Find the Relevant Conformations?
Poongavanam, Vasanthanathan; Danelius, Emma; Peintner, Stefan; Alcaraz, Lilian; Caron, Giulia; Cummings, Maxwell D.; Wlodek, Stanislaw; Erdelyi, Mate; Hawkins, Paul C. D.; Ermondi, Giuseppe; Kihlberg, Jan
ACS Omega 3 (9) (201811742-11757 doi
 
A Diverse Benchmark Based on 3D Matched Molecular Pairs for Validating Scoring Functions
Kalinowsky, Lena; Weber, Julia; Balasupramaniam, Shantheya; Baumann, Knut; Proschak, Ewgenij
ACS Omega 3 (5) (20185704-5714 doi
 
Use of the Multilayer Fragment Molecular Orbital Method to Predict the Rank Order of Protein–Ligand Binding Affinities: A Case Study Using Tankyrase 2 Inhibitors
Okimoto, Noriaki; Otsuka, Takao; Hirano, Yoshinori; Taiji, Makoto
ACS Omega 3 (4) (20184475-4485 doi
 
Prediction of Compound Profiling Matrices Using Machine Learning
Rodríguez-Pérez, Raquel; Miyao, Tomoyuki; Jasial, Swarit; Vogt, Martin; Bajorath, Jürgen
ACS Omega 3 (4) (20184713-4723 doi
 
6-(Ar)Alkylamino-Substituted Uracil Derivatives: Lipid Mimetics with Potent Activity at the Orphan G Protein-Coupled Receptor 84 (GPR84)
Pillaiyar, Thanigaimalai; Köse, Meryem; Namasivayam, Vigneshwaran; Sylvester, Katharina; Borges, Gleice; Thimm, Dominik; von Kügelgen, Ivar; Müller, Christa E.
ACS Omega 3 (3) (20183365-3383 doi
 
X-ray-Structure-Based Identification of Compounds with Activity against Targets from Different Families and Generation of Templates for Multitarget Ligand Design
Gilberg, Erik; Stumpfe, Dagmar; Bajorath, Jürgen
ACS Omega 3 (1) (2018106-111 doi
 
Lipophilicity prediction of peptides and peptide derivatives by consensus machine learning
Fuchs, Jens-Alexander; Grisoni, Francesca; Kossenjans, Michael; Hiss, Jan A.; Schneider, Gisbert
MedChemComm (2018doi
 
Discovery of 2-aminoimidazole and 2-amino imidazolyl-thiazoles as non-xanthine human adenosine A3 receptor antagonists: SAR and molecular modeling studies
Pandya, Amit N.; Baraiya, Arshi B.; Jalani, Hitesh B.; Pandya, Dhaivat; Kaila, Jitendra C.; Kachler, Sonja; Salmaso, Veronica; Moro, Stefano; Klotz, Karl-Norbert; Vasu, Kamala K.
MedChemComm (2018doi
 
Design, synthesis and antimycobacterial activity of hybrid molecules combining pyrazinamide with 4-phenylthiazol-2-amine scaffold
Zitko, Jan; Jandourek, Ondrej; Paterova, Pavla; Navratilova, Lucie; Kunes, Jiri; Vinsova, J.; Dolezal, Martin
MedChemComm (2018doi
 
Approaches to target tractability assessment
Brown, Kristin K.; Hann, Michael M.; Lakdawala, Ami S.; Santos, Rita; Thomas, Pamela J.; Todd, Kieran
MedChemComm (2018doi
 
Design, synthesis and evaluation of indole derivatives as multifunctional agents against Alzheimer's disease
Denya, Ireen; Malan, Sarel F.; Enogieru, Adaze B.; Omoruyi, Sylvester I.; Ekpo, Okobi E.; Kapp, Erika; Zindo, Frank T.; Joubert, Jacques
MedChemComm (2018doi
 
The semi-synthesis, biological evaluation and docking analysis of the oxime, hydrazine and hydrazide derivatives of platensimycin
Deng, Youchao; Kang, Dingding; Shi, Jie; Zhou, Wenqing; Sun, Aijun; Ju, Jianhua; Zhu, Xiangcheng; Shen, Ben; Duan, Yanwen; Huang, Yong
MedChemComm (2018doi
 
Exploring the effectiveness of novel benzimidazoles as CB2 ligands: synthesis, biological evaluation, molecular docking studies and ADMET prediction
Tonelli, Michele; Cichero, Elena; Mahmoud, Ali Mokhtar; Rabbito, Alessandro; Tasso, B.; Fossa, Paola; Ligresti, Alessia
MedChemComm (2018doi
 
Design, synthesis, and molecular docking of novel indole scaffold-based VEGFR-2 inhibitors as targeted anticancer agents
Roaiah, Hanaa M.; Ghannam, Iman A. Y.; Ali, Islam H.; El Kerdawy, Ahmed M.; Ali, Mamdouh M.; Abbas, Safinaz E. S.; El-Nakkady, Sally S.
Archiv der Pharmazie (2018doi
 
Synthesis and anticancer activity of novel rapamycin C-28 containing triazole moiety compounds
Huang, Qingwen; Xie, Lijun; Chen, Xiaoming; Yu, Hui; Lv, Yubing; Huang, XueHui; Ying, Jiayin; Zheng, Congshen; Cheng, Yuanrong; Huang, Jie
Archiv der Pharmazie (2018doi
 
Design and synthesis of novel annulated thienopyrimidines as phosphodiesterase 5 (PDE5) inhibitors
El‐Sharkawy Lina, Y.; El‐Sakhawy Rowaida, A.; Abdel‐Halim, Mohammad; Lee, Kevin; Piazza Gary, A.; Ducho, Christian; Hartmann Rolf, W.; Abadi Ashraf, H.
Archiv der Pharmazie (2018doi
 
Synthesis, biological evaluation, and docking studies of some 5-chloro-2(3H)-benzoxazolone Mannich bases derivatives as cholinesterase inhibitors
Uysal, Sirin; Parlar, Sulunay; Tarikogullari, Ayse H.; Aydin Kose, Fadime; Alptuzun, Vildan; Soyer, Zeynep
Archiv der Pharmazie (20181700273-n/a doi
 
Design, synthesis, and biological evaluation of novel 1,2-diaryl-4-substituted-benzylidene-5(4H)-imidazolone derivatives as cytotoxic agents and COX-2/LOX inhibitors
Lamie, Phoebe F.; Philoppes, John N.; Rárová, Lucie
Archiv der Pharmazie (2018doi
 
Multifunctional cholinesterase inhibitors for Alzheimer's disease: Synthesis, biological evaluations, and docking studies of o/p-propoxyphenylsubstituted-1H-benzimidazole derivatives
Sarıkaya, Görkem; Çoban, Güneş; Parlar, Sülünay; Tarikogullari Ayse, H.; Armagan, Güliz; Erdoğan Mümin, A.; Alptüzün, Vildan; Alpan Ayşe, S.
Archiv der Pharmazie (2018doi
 
Exploration of organotin(IV) derivatives for medicinal applications: Synthesis, spectroscopic characterization, structural elucidation and molecular docking study
Sirajuddin, Muhammad; Ali, Saqib; McKee, Vickie; Wadood, Abdul; Ghufran, Mehreen
Journal of Molecular Structure (2018doi
 
In silico evaluation of 5-hydroxypyrazoles as LSD1 inhibitors based on molecular docking derived descriptors
Seraj, Khatoon; Asadollahi-Baboli, Mohammad
Journal of Molecular Structure (2018doi
 
Crystal structure, non-covalent interaction and molecular docking studies of 2-{[2-phenylsulfonyl)hydrazinylidene]methyl}benzoic acid and its dysprosium catalysed cyclized product: 2-(phenyl-sulfonyl)phthalazin-1(2H)-one
Asegbeloyin, Jonnie N.; Izuogu, David Chukwuma; Oyeka, Ebube Evaristus; Okpareke, Obinna C.; Ibezim, Akachukwu
Journal of Molecular Structure (2018doi
 
Synthesis, characterization, crystal structure and urease-inhibition activities of three 2-phenylthiazole derivatives
Shi, Da-Hua; Ma, Xiao-Dong; Tang, Zong-Ming; Dong, Tong; Xu, Bao-Yun; Liu, Yu-Wei; Song, Xiao-Kai; Liu, Wei-Wei; Song, Meng-Qiu
Journal of Molecular Structure 1173 (201881-91 doi
 
Synthesis, characterization, antimicrobial activity and DFT studies of 2-(pyrimidin-2-ylamino)naphthalene-1,4-dione and its Mn(II), Co(II), Ni(II) and Zn(II) complexes
Chioma, Festus; Ekennia, Anthony C.; Ibeji, Collins U.; Okafor, Sunday N.; Onwudiwe, Damian C.; Osowole, Aderoju A.; Ujam, Oguejiofo T.
Journal of Molecular Structure (2018doi
 
Solution-phase microwave assisted parallel synthesis, biological evaluation and in silico docking studies of 2-chlorobenzoyl thioureas derivatives
Khan, Muhammad Riaz; Zaib, Sumera; Rauf, Muhammad Khawar; Ebihara, Masahiro; Badshah, Amin; Zahid, Muhammad; Nadeem, Muhammad Arif; Iqbal, Jamshed
Journal of Molecular Structure (2018doi
 
Synthesis, crystal structure, computational analysis and biological properties of 1-(4-chlorobenzoyl)-3-[2-(2-{2-[3-(4-chlorobenzoyl)-thioureido]-ethoxy}ethoxy)ethyl]-thiourea and its Ni(II) and Cu(II) complexes
Oyeka, Ebube Evaristus; Asegbeloyin, Jonnie Niyi; Babahan, Ilknur; Eboma, Bernard; Okpareke, Obinna; Lane, Joseph; Ibezim, Akachukwu; Bıyık, H. Halil; Törün, Bahadır; Izuogu, David Chukwuma
Journal of Molecular Structure (2018doi
 
Quantitative Structure–Cytotoxicity Relationship of Pyrano[4,3-b]chromones
Nagai, Junko; Shi, Haixia; Kubota, Yuka; Bandow, Kenjiro; Okudaira, Noriyuki; Uesawa, Yoshihiro; Sakagami, Hiroshi; Tomomura, Mineko; Tomomura, Akito; Takao, Koichi; Sugita, Yoshiaki
Anticancer Research 38 (8) (20184449-4457 doi
 
Quantitative Structure–Cytotoxicity Relationship of 2-(N-cyclicamino)chromone Derivatives
Shi, Haixia; Nagai, Junko; Sakatsume, Tsukasa; Bandow, Kenjiro; Okudaira, Noriyuki; Sakagami, Hiroshi; Tomomura, Mineko; Tomomura, Akito; Uesawa, Yoshihiro; Takao, Koichi; Sugita, Yoshiaki
Anticancer Research 38 (7) (20183897-3906 doi
 
Quantitative Structure–Cytotoxicity Relationship of Cinnamic Acid Phenetyl Esters
Uesawa, Yoshihiro; Sakagami, Hiroshi; Okudaira, Noriyuki; Toda, Kazuhiro; Takao, Koichi; Kagaya, Hajime; Sugita, Yoshiaki
Anticancer Research 38 (2) (2018817-823
 
Quantitative Structure–Cytotoxicity Relationship of 3-(N-Cyclicamino)chromone Derivatives
Shi, Haixia; Nagai, Junko; Sakatsume, Tsukasa; Bandow, Kenjiro; Okudaira, Noriyuki; Uesawa, Yoshihiro; Sakagami, Hiroshi; Tomomura, Mineko; Tomomura, Akito; Takao, Koichi; Sugita, Yoshiaki
Anticancer Research 38 (8) (20184459-4467 doi
 
Quantitative Structure–Cytotoxicity Relationship of 2-Azolylchromones
Sakagami, Hiroshi; Okudaira, Noriyuki; Uesawa, Yoshihiro; Takao, Koichi; Kagaya, Hajime; Sugita, Yoshiaki
Anticancer Research 38 (2) (2018763-770
 
Quantitative Structure–Cytotoxicity Relationship of Furo[2,3-b]chromones
Uesawa, Yoshihiro; Sakagami, Hiroshi; Shi, Haixia; Hirose, Maria; Takao, Koichi; Sugita, Yoshiaki
Anticancer Research 38 (6) (20183283-3290 doi
 
GPCR homology model template selection benchmarking: Global versus local similarity measures
Castleman, Paige N.; Sears, Chandler; Cole, Judith A.; Baker, Daniel L.; Parrill, Abby L.
Journal of Molecular Graphics and Modelling (2018doi
 
Investigating the molecular mechanism of staphylococcal DNA gyrase inhibitors: A combined ligand-based and structure-based resources pipeline
Durdagi, Serdar; Tahir ul Qamar, Muhammad; Salmas, Ramin Ekhteiari; Tariq, Quratulain; Anwar, Farooq; Ashfaq, Usman Ali
Journal of Molecular Graphics and Modelling (2018doi
 
Allosteric ligands for the pharmacologically important Flavivirus target (NS5) from ZINC database based on pharmacophoric points, free energy calculations and dynamics correlation
Khan, Abbas; Saleem, Shoaib; Idrees, Muhammad; Ali, Syed Shujait; Junaid, Muhammad; Chandra Kaushik, Aman; Wei, Dong-Qing
Journal of Molecular Graphics and Modelling 82 (201837-47 doi
 
Identification of novel agonists and antagonists of the ecdysone receptor by virtual screening
Hu, Xueping; Yin, Bin; Cappelle, Kaat; Swevers, Luc; Smagghe, Guy; Yang, Xinling; Zhang, Li
Journal of Molecular Graphics and Modelling (2018doi
 
A novel approach of virulome based reverse vaccinology for exploring and validating peptide-based vaccine candidates against the most troublesome nosocomial pathogen: Acinetobacter baumannii
Ahmad, Sajjad; Azam, Syed Sikander
Journal of Molecular Graphics and Modelling (2018doi
 
In silico identification and analysis of the binding site for aminocoumarin type inhibitors in the C-terminal domain of Hsp90
Roy, Samir S.; Kapoor, Manju
Journal of Molecular Graphics and Modelling (2018doi
 
Bioactivity, Safety, and Efficacy of Amphotericin B Nanomicellar Aerosols Using Sodium Deoxycholate Sulfate as the Lipid Carrier
Usman, Faisal; Khalil, Ruqaiya; Ul-Haq, Zaheer; Nakpheng, Titpawan; Srichana, Teerapol
AAPS PharmSciTech (2018doi
 
Design, Synthesis, and Nanostructure-Dependent Antibacterial Activity of Cationic Peptide Amphiphiles
Rodrigues de Almeida, Nathalia; Han, Yuchun; Perez, Jesus; Kirkpatrick, Sydney; Wang, Yilin; Conda-Sheridan, Martin
ACS Applied Materials & Interfaces (2018doi
 
A Biomimetic Polymer-Based Method for Selective Capture of C-Reactive Protein in Biological Fluids
Wang, Qiqin; Jin, Hanying; Xia, Donghai; Shao, Huikai; Peng, Kun; Liu, Xiao; Huang, Hao; Zhang, Qiaoxuan; Guo, Jialiang; Wang, Yuqiang; Crommen, Jacques; Gan, Ning; Jiang, Zhengjin
ACS Applied Materials & Interfaces (2018doi
 
Flexible Peptide Linkers Enhance the Antimicrobial Activity of Surface Immobilized Bacteriolytic Enzymes
Wu, Xia; Fraser, Keith; Zha, Jian; Dordick, Jonathan S.
ACS Applied Materials & Interfaces (2018doi
 
Quantum Dots-Based Multi-Functional Nano-Prodrug Fabricated by Ingenious Self-Assembly Strategies for Tumor Theranostic
Deng, Tao; Wang, Jie; Li, Yunyan; Han, Zhihao; Peng, Yanan; Zhang, Jie; Gao, Zhen; Gu, Yueqing; Deng, Dawei
ACS Applied Materials & Interfaces (2018doi
 
pH-Controlled Liposomes for Enhanced Cell Penetration in Tumor Environment
Barattin, Michela; Mattarei, Andrea; Balasso, Anna; Paradisi, Cristina; Cantù, Laura; Del Favero, Elena; Viitala, Tapani; Mastrotto, Francesca; Caliceti, Paolo; Salmaso, Stefano
ACS Applied Materials & Interfaces (2018doi
 
Accelerated Materials Discovery Using Chemical Informatics Investigation of Polymer Physicochemical Properties and Transgene Expression Efficacy
Zhen, Zhuo; Potta, Thrimoorthy; Christensen, Matthew D.; Narayanan, Eshwaran; Kanagal, Kapil A.; Breneman, Curt Mark; Rege, Kaushal
ACS Biomaterials Science & Engineering (2018doi
 
Selective synthesis of the human drug metabolite 5’-hydroxypropranolol by an evolved self-sufficient peroxygenase
Gomez de Santos, Patricia; Canellas, Marina; Tieves, Florian; Younes, Sabry H. H.; Molina-Espeja, Patricia; Hofrichter, Martin; Hollmann, Frank; Guallar, Victor; Alcalde, Miguel
ACS Catalysis (2018doi
 
Fragment-Based Discovery of a Regulatory Site in Thioredoxin Glutathione Reductase Acting as “Doorstop” for NADPH Entry
Silvestri, Ilaria; Lyu, Haining; Fata, Francesca; Boumis, Giovanna; Miele, Adriana E.; Ardini, Matteo; Ippoliti, Rodolfo; Bellelli, Andrea; Jadhav, Ajit; Lea, Wendy A.; Simeonov, Anton; Chen, Qing; Arner, Elias S. J.; Thatcher, Gregory R. J.; Petukhov, Pavel A.; Williams, David L.; Angelucci, Francesco
ACS Chemical Biology (2018doi
 
Determination of the subcellular localization and mechanism of action of ferrostatins in suppressing ferroptosis
Gaschler, Michael M.; Hu, Fanghao; Feng, Huizhong; Linkermann, Andreas; Min, Wei; Stockwell, Brent R.
ACS Chemical Biology (2018doi
 
Characterization of a Prenyltransferase for Iso-A82775C Biosynthesis and Generation of New Congeners of Chloropestolides
Pan, Yuanyuan; Liu, Ling; Guan, Feifei; Li, Erwei; Jin, Jin; Li, Jinyang; Che, Yongsheng; Liu, Gang
ACS Chemical Biology (2018doi
 
Computationally Guided Identification of Allosteric Agonists of the Metabotropic Glutamate 7 Receptor
Cid, José María; Lavreysen, Hilde; Tresadern, Gary; Pérez-Benito, Laura; Tovar, Fulgencio; Fontana, Alberto; Trabanco, Andrés A.
ACS Chemical Neuroscience (2018doi
 
Metal Binding to Amyloid β1-42: A Ligand Field Molecular Dynamics Study
Mutter, Shaun; Turner, Matthew; Deeth, Robert J.; Platts, James A.
ACS Chemical Neuroscience (2018doi
 
Core Binding Site of a Thioflavin-T-Derived Imaging Probe on Amyloid β Fibrils Predicted by Computational Methods
Kawai, Ryoko; Araki, Mitsugu; Yoshimura, Masashi; Kamiya, Narutoshi; Ono, Masahiro; Saji, Hideo; Okuno, Yasushi
ACS Chemical Neuroscience (2018doi
 
Molecular Docking Analysis and Biochemical Evaluation of Levansucrase from Sphingobium chungbukense DJ77
Lee, Soo Youn; Shin, Woo-Ri; Sekhon, Simranjeet Singh; Lee, Jin-Pyo; Kim, Young-Chang; Ahn, Ji-Young; Kim, Yang-Hoon
ACS Combinatorial Science (2018doi
 
Small molecule condensin inhibitors
zhao, hang; Petrushenko, Zoya M.; Walker, John K.; Baudry, Jerome Yves; Zgurskaya, Helen I.; Rybenkov, Valentin V.
ACS Infectious Diseases (2018doi
 
Mechanism of Action of Mycobacterium tuberculosis Gyrase Inhibitors: A Novel Class of Gyrase Poisons
Gibson, Elizabeth G.; Blower, Tim R.; Cacho, Monica; Bax, Ben David; Berger, James M.; Osheroff, Neil
ACS Infectious Diseases (2018doi
 
Investigation on 2′,3′-O-Substituted ATP Derivatives and Analogs as Novel P2X3 Receptor Antagonists
Dal Ben, Diego; Buccioni, Michela; Lambertucci, Catia; Marucci, Gabriella; Spinaci, Andrea; Marchenkova, Anna; Abdelrahman, Aliaa; Nistri, Andrea; Müller, Christa E.; Volpini, Rosaria
ACS Medicinal Chemistry Letters (2018doi
 
Optimizing the Pharmacological Profile of New Bifunctional Antihyperlipidemic/Antioxidant Morpholine Derivatives
Matralis, Alexios N.; Kourounakis, Angeliki P.
ACS Medicinal Chemistry Letters (2018doi
 
Discovery of a Novel cGAMP Competitive Ligand of the Inactive Form of STING
Siu, Tony; Altman, Michael D.; Baltus, Gretchen A.; Childers, Matthew; Ellis, J. Michael; Gunaydin, Hakan; Hatch, Harold; Ho, Thu; Jewell, James; Lacey, Brian M.; Lesburg, Charles A.; Pan, Bo-Sheng; Sauvagnat, Berengere; Schroeder, Gottfried K.; Xu, Serena
ACS Medicinal Chemistry Letters (2018doi
 
In search of the optimal macrocyclization site for neurotensin
Sousbie, Marc; Besserer-Offroy, Élie; Brouillette, Rebecca; Longpré, Jean-Michel; Leduc, Richard; Sarret, Philippe; Marsault, Éric
ACS Medicinal Chemistry Letters (2018doi
 
Computational screening of flavonoid based inhibitor targeting DENV NS5 methyltransferase
Marnolia, A.; Toepak, E. P.; Siregar, S.; Kerami, D.; Tambunan, U. S. F.
AIP Conference Proceedings 2023 (1) (2018020070 doi
 
Discovery of Indonesian natural products as potential inhibitor of Ebola virus VP40 through molecular docking simulation
Nasution, M. A. F.; Alkaff, A. H.; Tambunan, U. S. F.
AIP Conference Proceedings 2023 (2018doi
 
Computational insight into flavonoid-based compound for inhibition activity on SAH-binding site of dengue virus NS5 methyltransferase: Molecular docking and in silico ADME-Tox studies
Siregar, S.; Marnolia, A.; Nasution, M. A. F.; Kerami, D.; Tambunan, U. S. F.
AIP Conference Proceedings 2023 (1) (2018doi
 
Identification of natural products as an inhibitor of β-OG pocket binder of dengue virus envelope protein using fragment-based drug design and molecular docking approach
Tambunan, U. S. F.; Alkaff, A. H.
AIP Conference Proceedings 2023 (1) (2018doi
 
Fragment-based drug design of host endoplasmic reticulum α-glucosidase II inhibitors for dengue fever treatment using an integrated computational approach
Toepak, E. P.; Nasution, M. A. F.; Tambunan, U. S. F.
AIP Conference Proceedings 2023 (1) (2018doi
 
Uses of Anthranilic Acid for the Synthesis  of Dihydroquinazolin Derivatives with Antitumor,  Antiproliferative and Pim-1 kinase Activities
Mohareb, Rafat M.; Halim, Peter A.
Acta Chimica Slovenica 65 (2018doi
 
Glycyrrhetinic acid binds to the conserved P-loop region and interferes with the interaction of RAS-effector proteins
Zhang, Yuan; Wang, Zhihua; Ma, Xiaoyao; Yang, Shengnan; Hu, Xueyan; Tao, Jin; Hou, Yuanyuan; Bai, Gang
Acta Pharmaceutica Sinica B (2018doi
 
Limonoids from seeds of Azadirachta indica A. Juss. and their cytotoxic activity
Chen, Jian; Fan, Xiaona; Zhu, Jianhua; Song, Liyan; Li, Zhiwei; Lin, Fei; Yu, Rongmin; Xu, Hanhong; Zi, Jiachen
Acta Pharmaceutica Sinica B (2018doi
 
Computational analysis of ligand–receptor interactions in wild-type and mutant erythropoietin complexes
Pekas, Nicholas J.; Newton, Samuel S.
Advances and Applications in Bioinformatics and Chemistry : AABC 11 (20181-8 doi
 
Prodrugs, phospholipids and vesicular delivery
Kapoor, Bhupinder; Gupta, Reena; Singh, Sachin Kumar; Gulati, Monica; Singh, Saranjit
Advances in Colloid and Interface Science (2018doi
 
A systematic review: Application of in silico models for  antimalarial drug discovery  
Cheoymang, Anurak; Na-Bangchang, Kesara
African Journal of Pharmacy and Pharmacology 12 (13) (2018159-167 doi
 
Alterations at Arg76 of human connexin 46, a residue associated with cataract formation, cause loss of gap junction formation but preserve hemichannel function
Abrams, Charles K.; Peinado, Alejandro; Mahmoud, Rola; Bocarsly, Matan; Zhang, Han; Chang, Paul; Botello-Smith, Wesley M.; Freidin, Mona M.; Luo, Yun
American Journal of Physiology-Cell Physiology (2018doi
 
Investigations on the Interface of Nucleic Acid Aptamers and Binding Targets
Cai, Shundong; Yan, Jian hua; xiong, hongjie; Liu, Yanfei; Peng, Dongming; Liu, Zhenbao
Analyst (2018doi
 
Development of a selective and highly sensitive fluorescence assay for nucleoside triphosphate diphosphohydrolase1 (NTPDase1, CD39)
Lee, Sang-Yong; Luo, Xihuan; Namasivayam, Vigneshwaran; Geiss, Jennifer; Mirza, Salahuddin; Pelletier, Julie; Stephan, Holger; Sévigny, Jean; Müller, Christa E.
Analyst (2018doi
 
Affinity resins as new tools for identifying target proteins of ascorbic acid
Iwaoka, Yuji; Nishino, Kohei; Ishikawa, Takahiro; Ito, Hideyuki; Sawa, Yoshihiro; Tai, Akihiro
Analyst (2018doi
 
Phenanthroline-linked berberine dimer and fluorophore-tagged DNA conjugate for the selective detection of microRNA-185: Experimental and molecular docking studies
Hu, Xiang-Ming; Li, Rong-Tian; Zhang, Miao-Miao; Wu, Ke-Yang; Li, Huan-Huan; Huang, Nai-Han; Sun, Bin; Chen, Jin-Xiang
Analytica Chimica Acta (2018doi
 
Bioactivity-guided cut countercurrent chromatography for isolation of lysine-specific demethylase 1 inhibitors from Scutellaria baicalensis Georgi
Han, Chao; Wang, Shanshan; Li, Zhongrui; Chen, Chen; Hou, Jiqin; Xu, Dingqiao; Wang, Ruizhi; Lin, Yaolan; Luo, Jianguang; Kong, Lingyi
Analytica Chimica Acta (2018doi
 
Identification of phenolic compounds in Eugenia uniflora leaves by FTICR MS in association with different ionization sources
Garcia de Oliveira, Fernanda Mirella; Romao, Wanderson; Kuster, Ricardo
Analytical Methods (2018doi
 
A novel homozygous missense variant in NECTIN4 (PVRL4) causing ectodermal dysplasia cutaneous syndactyly syndrome
Ahmad, Farooq; Nasir, Abdul; Thiele, Holger; Umair, Muhammad; Borck, Guntram; Ahmad, Wasim
Annals of Human Genetics (2018doi
 
Design, Synthesis, and Biological Evaluation of New Azole Derivatives as Potent Aromatase Inhibitors with Potential Effects against Breast Cancer
Farzin, Hadizadeh; Fatemeh, Kalalinia; Mohammad, Jouya; Alireza Khorsand, Komachal; Aboutourabzadeh Seyed, Mohammad; Gholamreza, Karimi; Javad, Behravan; Khalil, Abnous; Leila Etemad & Hossein, Kamali
Anti-Cancer Agents in Medicinal Chemistry 18 (20181-1 doi
 
HIV-1 integrase inhibitors that are broadly effective against drug-resistant mutants
Smith, Steven J.; Zhao, Xue Zhi; Burke, Terrence R.; Hughes, Stephen H.
Antimicrobial Agents and Chemotherapy (2018doi
 
Dengue drug discovery: Progress, challenges and outlook
Lim, Siew Pheng
Antiviral Research (2018doi
 
Structure-activity relationship study of itraconazole, a broad-range inhibitor of picornavirus replication that targets oxysterol-binding protein (OSBP)
Bauer, Lisa; Ferla, Salvatore; Head, Sarah A.; Bhat, Shridhar; Pasunooti, Kalyan K.; Shi, Wei Q.; Albulescu, Lucian; Liu, Jun O.; Brancale, Andrea; van Kuppeveld, Frank J. M.; Strating, Jeroen R. P. M.
Antiviral Research (2018doi
 
Characteristics and molecular determinants of a highly selective and efficient glycyrrhizin-hydrolyzing β-glucuronidase from Staphylococcus pasteuri 3I10
Wei, Bin; Wang, Pan-Pan; Yan, Zhi-Xiang; Yan, Ru
Applied Microbiology and Biotechnology (2018doi
 
Green Synthesis of new Trizole Based Heterocyclic Amino Acids Ligands and their Transition Metal Complexes. Characterization, Kinetics, Antimicrobial and Docking Studies
El-Saghier, A. M.; Abd El-Halim, H. F.; Abdel-Rahman, Laila H.; Kadry, A.
Applied Organometallic Chemistry (2018doi
 
Synthesis, characterization, molecular docking, biological activity and density functional theory studies of novel 1,4‐naphthoquinone derivatives and Pd(II), Ni(II) and Co(II) complexes
Ekennia Anthony, C.; Osowole Aderoju, A.; Onwudiwe Damian, C.; Babahan, Ilknur; Ibeji Collins, U.; Okafor Sunday, N.; Ujam Oguejiofo, T.
Applied Organometallic Chemistry (2018e4310 doi
 
Synthesis, characterization, density functional theory, X-ray study, thermal stability, and biological and MOE relevance of metal complexes of griseofulvin
Mahmoud, Walaa H.; Mahmoud, Nessma F.; Mohamed, Gehad G.
Applied Organometallic Chemistry (2018doi
 
Azo dye with nitrogen donor sets of atoms and its metal complexes: Synthesis, characterization, DFT, biological, anticancer and Molecular docking studies
Mahmoud Walaa, H.; Sayed Fatma, N.; Mohamed Gehad, G.
Applied Organometallic Chemistry 0 (0) (2018doi
 
Synthesis, theoretical investigations, biocidal screening, DNA binding, in vitro cytotoxicity and molecular docking of novel Cu (II), Pd (II) and Ag (I) complexes of chlorobenzylidene Schiff base: Promising antibiotic and anticancer agents
Abdel-Rahman, Laila H.; Adam, Mohamed Shaker S.; Abu-Dief, Ahmed M.; Moustafa, H.; Basha, Maram T.; Aboraia, Ahmed S.; Al-Farhan, Badriah Saad; Ahmed, Hanan El-Sayed
Applied Organometallic Chemistry (2018doi
 
Novel and highly effective composites of silver and zinc oxide nanoparticles with some transition metal complexes against different microorganisms
Orabi, A. S.; Abou El-Nour, K. M.; Youssef, M. F.; Salem, H. A.
Arabian Journal of Chemistry (2018doi
 
Stem cells are the most sensitive screening tool to identify toxicity of GATA4-targeted novel small-molecule compounds
Karhu, S. Tuuli; Välimäki, Mika J.; Jumppanen, Mikael; Kinnunen, Sini M.; Pohjolainen, Lotta; Leigh, Robert S.; Auno, Samuli; Földes, Gábor; Boije af Gennäs, Gustav; Yli-Kauhaluoma, Jari; Ruskoaho, Heikki; Talman, Virpi
Archives of Toxicology (2018doi
 
Identification of approved drugs as potent inhibitors of pregnane X receptor activation with differential receptor interaction profiles
Burk, Oliver; Kuzikov, Maria; Kronenberger, Thales; Jeske, Judith; Keminer, Oliver; Thasler, Wolfgang E.; Schwab, Matthias; Wrenger, Carsten; Windshügel, Björn
Archives of Toxicology (2018doi
 
Flexible docking-based molecular dynamics simulation of natural product compounds and Ebola virus Nucleocapsid (EBOV NP): a computational approach to discover new drug for combating Ebola
Nasution, Mochammad Arfin Fardiansyah; Toepak, Erwin Prasetya; Alkaff, Ahmad Husein; Tambunan, Usman Sumo Friend
BMC Bioinformatics 19 (14) (2018419 doi
 
KRas4B-PDE6δ complex stabilization by small molecules obtained by virtual screening affects Ras signaling in pancreatic cancer
Casique-Aguirre, Diana; Briseño-Díaz, Paola; García-Gutiérrez, Ponciano; la Rosa, Claudia Haydée González-de; Quintero-Barceinas, Reyna Sara; Rojo-Domínguez, Arturo; Vergara, Irene; Medina, Luis Alberto; Correa-Basurto, José; Bello, Martiniano; Hernández-Rivas, Rosaura; del RocioThompson-Bonilla, María; Vargas, Miguel
BMC Cancer 18 (1) (20181299 doi
 
The small organic molecule C19 binds and strengthens the KRAS4b-PDEδ complex and inhibits growth of colorectal cancer cells in vitro and in vivo
Cruz-Nova, Pedro; Schnoor, Michael; Correa-Basurto, José; Bello, Martiniano; Briseño-Diaz, Paola; Rojo-Domínguez, Arturo; Ortiz-Mendoza, Carlos M.; Guerrero-Aguirre, Jorge; García-Vázquez, Francisco J.; Hernández-Rivas, Rosaura; Thompson-Bonilla, María del Rocío; Vargas, Miguel
BMC Cancer 18 (1) (20181056 doi
 
Human monoclonal antibodies isolated from a primary pneumococcal conjugate Vaccinee demonstrates the expansion of an antigen-driven Hypermutated memory B cell response
Chen, Zhifeng; Cox, Kara S.; Tang, Aimin; Roman, Jeanette; Fink, Malorie; Kaufhold, Robin M.; Guan, Liming; Xie, Andy; Boddicker, Melissa A.; McGuinness, Debra; Xiao, Xiao; Li, Hualin; Skinner, Julie M.; Verch, Thorsten; Retzlaff, Mary; Vora, Kalpit A.
BMC Infectious Diseases 18 (1) (2018613 doi
 
Identification of novel L2HGDH mutation in a large consanguineous Pakistani family- a case report
Ullah, Muhammad Ikram; Nasir, Abdul; Ahmad, Arsalan; Harlalka, Gaurav Vijay; Ahmad, Wasim; Hassan, Muhammad Jawad; Baple, Emma L.; Crosby, Andrew H.; Chioza, Barry A.
BMC Medical Genetics 19 (1) (201825 doi
 
Structure activity relationship (SAR) and quantitative structure activity relationship (QSAR) studies showed plant flavonoids as potential inhibitors of dengue NS2B-NS3 protease
Sarwar, Muhammad Waseem; Riaz, Adeel; Dilshad, Syed Muhammad Raihan; Al-Qahtani, Ahmed; Nawaz-Ul-Rehman, Muhammad Shah; Mubin, Muhammad
BMC Structural Biology 18 (1) (20186 doi
 
Anti-Dengue, Cytotoxicity, Antifungal, and In Silico Study of the Newly Synthesized 3-O-Phospo--D-Glucopyranuronic Acid Compound
Abu-Izneid, Tareq; Rauf, Abdur; Bawazeer, Saud; Wadood, Abdul; Patel, Seema
BioMed Research International 2018 (20185 doi
 
In Vivo Study on Analgesic, Muscle-Relaxant, Sedative Activity of Extracts of Hypochaeris radicata and In Silico Evaluation of Hypochaeris Glucoside and Guaiane-Type Sesquiterpene
Abu-Izneid, Tareq; Rauf, Abdur; Shah, Syed Uzair Ali; Wadood, Abdul; Abdelhady, Mohamed I. S.; Nathalie, Priymenko; #xe9; line, Domange; Mansour, Nashwa; Patel, Seema
BioMed Research International 2018 (201811 doi
 
In Vivo Study on Analgesic, Muscle-Relaxant, Sedative Activity of Extracts of Hypochaeris radicata and In Silico Evaluation of Hypochaeris Glucoside and Guaiane-Type Sesquiterpene
Abu-Izneid, Tareq; Rauf, Abdur; Shah, Syed Uzair Ali; Wadood, Abdul; Abdelhady, Mohamed I. S.; Nathalie, Priymenko; #xe9; line, Domange; Mansour, Nashwa; Patel, Seema
BioMed Research International 2018 (201811 doi
 
Enhanced acidic adaptation of Bacillus subtilis Ca-independent alpha-amylase by rational engineering of pKa values
Wang, Cheng-Hua; Liu, Xiao-Ling; Huang, Ri-Bo; He, Bing-Fang; Zhao, Mou-Ming
Biochemical Engineering Journal 139 (2018146-153 doi
 
Binding mode of AIF(370-394) peptide to CypA: insights from NMR, label-free and molecular docking studies
Farina, Biancamaria; Sturlese, Mattia; Mascanzoni, Fabiola; Caporale, Andrea; Monti, Alessandra; Di Sorbo, Gianluigi; Fattorusso, Roberto; Ruvo, Menotti; Doti, Nunzianna
Biochemical Journal (2018doi
 
The critical role of porcine cytochrome P450 3A46 in the bioactivation of aflatoxin B1
Jiang, Haoran; Wu, Jun; Zhang, Feiyong; Wen, Jikai; Jiang, Jun; Deng, Yiqun
Biochemical Pharmacology 156 (2018177-185 doi
 
Delineation of the functional properties and the mechanism of action of AA29504, an allosteric agonist and positive allosteric modulator of GABAA receptors
Olander, Emma Rie; Madjroh, Nawid; Bunch, Lennart; Söderhielm, Pella Cecilia; Jensen, Anders A.
Biochemical Pharmacology (2018doi
 
Identification of a pyrrogallol derivative as a potent and selective human TLR2 antagonist by structure-based virtual screening
Grabowski, Maria; Murgueitio, Manuela S.; Bermudez, Marcel; Rademann, Jörg; Wolber, Gerhard; Weindl, Günther
Biochemical Pharmacology (2018doi
 
Protein structure and computational drug discovery
Nero, Tracy L.; Parker, Michael W.; Morton, Craig J.
Biochemical Society Transactions (2018doi
 
Ascorbic acid as DNase I inhibitor in prevention of male infertility
Ilić, Budimir S.; Kolarević, Ana; Kocić, Gordana; Šmelcerović, Andrija
Biochemical and Biophysical Research Communications 498 (4) (20181073-1077 doi
 
Acetylation of lysine residues in the recombinant nucleoprotein and VP40 matrix protein of Zaire Ebolavirus by eukaryotic histone acetyltransferases
Hatakeyama, Dai; Ohmi, Naho; Saitoh, Ayaka; Makiyama, Kyoko; Morioka, Masumi; Okazaki, Hiroki; Kuzuhara, Takashi
Biochemical and Biophysical Research Communications (2018doi
 
Molecular association model of PPARα and its new specific and efficient ligand, pemafibrate: Structural basis for SPPARMα
Yamamoto, Yuta; Takei, Kenta; Arulmozhiraja, Sundaram; Sladek, Vladimir; Matsuo, Naoya; Han, Song-iee; Matsuzaka, Takashi; Sekiya, Motohiro; Tokiwa, Takaki; Shoji, Mitsuo; Shigeta, Yasuteru; Nakagawa, Yoshimi; Tokiwa, Hiroaki; Shimano, Hitoshi
Biochemical and Biophysical Research Communications (2018doi
 
Structural control of nonnative ligand binding in engineered mutants of phosphoenolpyruvate carboxykinase
Tang, Henry Yue Hin; Shin, David S.; Hura, Gregory L.; Yang, Yue; Hu, Xiaoyu; Lightstone, Felice C.; McGee, Matthew D.; Padgett, Hal S.; Yannone, Steven M.; Tainer, John A.
Biochemistry (2018doi
 
Hydrogen bonding interactions at DNA terminus promote extension from methylguanine lesions by human extender DNA polymerase ζ
Räz, Michael H.; Sturla, Shana J.; Gahlon, Hailey L.
Biochemistry (2018doi
 
Molecular Basis for Allosteric Inhibition of GTP-Bound H-Ras Protein by a Small-Molecule Compound Carrying a Naphthalene Ring
Matsumoto, Shigeyuki; Hiraga, Toshiki; Hayashi, Yuki; Yoshikawa, Yoko; Tsuda, Chiemi; Araki, Mitsugu; Neya, Masahiro; Shima, Fumi; Kataoka, Tohru
Biochemistry (2018doi
 
Identification of a water-coordinating HER2 inhibitor by virtual screening using similarity-based scoring
Guo, Jiaye; Collins, Stephen; Miller, W. Todd; Rizzo, Robert C.
Biochemistry (2018doi
 
Benchmark analysis of native and artificial NAD+-dependent enzymes generated by a sequence based design method with or without phylogenetic data
Nakano, Shogo; Motoyama, Tomoharu; Miyashita, Yurina; Ishizuka, Yuki; Matsuo, Naoya; Tokiwa, Hiroaki; Shinoda, Suguru; Asano, Yasuhisa; Ito, Sohei
Biochemistry (2018doi
 
Temperature and serine phosphorylation regulate glycerol-3-phosphate dehydrogenase in skeletal muscle of hibernating Richardson’s ground squirrels
Ruberto, Anthony Agostino; Logan, Samantha Michelle; Storey, Kenneth B.
Biochemistry and Cell Biology (2018doi
 
Computational strategy for visualizing structures and teaching biochemistry
Abreu, Paula Alvarez; Carvalho, Karina de Lima; Rabelo, Vitor Won-Held; Castro, Helena Carla
Biochemistry and Molecular Biology Education (2018doi
 
Redox-tuning of oxidizing disulfide oxidoreductase generates a potent disulfide isomerase
Sutoh, Shinya; Uemura, Yuko; Yamaguchi, Yuko; Kiyotou, Asako; Sugihara, Rena; Nagayasu, Makiko; Kurokawa, Mihoko; Ito, Koreaki; Tsunekawa, Naoki; Nemoto, Michiko; Inagaki, Kenji; Tamura, Takashi
Biochimica et Biophysica Acta (BBA) (2018doi
 
Human αS1-casein induces IL-8 secretion by binding to the ecto-domain of the TLR4/MD2 receptor complex
Saenger, Thorsten; Vordenbäumen, Stefan; Genich, Swetlana; Haidar, Samer; Schulte, Marten; Nienberg, Christian; Bleck, Ellen; Schneider, Matthias; Jose, Joachim
Biochimica et Biophysica Acta (BBA) (2018doi
 
Improved substrate specificity for D-galactose of L-arabinose isomerase for industrial application
Laksmi, Fina Amreta; Arai, Shigeki; Tsurumaru, Hirohito; Nakamura, Yoshitaka; Saksono, Budi; Tokunaga, Masao; Ishibashi, Matsujiro
Biochimica et Biophysica Acta (BBA) (2018doi
 
Interference of carbidopa and other catechols with reactions catalyzed by peroxidases
Gąsowska-Bajger, Beata; Nishigaya, Yuki; Hirsz-Wiktorzak, Krystyna; Rybczyńska, Anna; Yamazaki, Toshimasa; Wojtasek, Hubert
Biochimica et Biophysica Acta (BBA) (2018doi
 
Degradation of tropoelastin and skin elastin by neprilysin
Mora Huertas, Angela C.; Schmelzer, Christian E. H.; Luise, Chiara; Sippl, Wolfgang; Pietzsch, Markus; Hoehenwarter, Wolfgang; Heinz, Andrea
Biochimie 146 (201873-78 doi
 
Effect of a C-end rule Modification on Antitumor Activity of Thymosin α1
Wang, Fanwen; Xu, Caoying; Peng, Renhao; Li, Bin; Shen, Xutong; Zheng, Heng; Lao, Xingzhen
Biochimie (2018doi
 
G-quadruplex Virtual Drug Screening: A Review
Monsen, Robert C.; Trent, John O.
Biochimie (2018doi
 
Caspase-3 Substrates for Noninvasive Pharmacodynamic Imaging of Apoptosis by PET/CT
Engel, Brian J.; Gammon, Seth T.; Chaudhari, Rajan; Lu, Zhen; Pisaneschi, Federica; Yang, Hailing; Ornelas, Argentina; Yan, Victoria; Kelderhouse, Lindsay; Najjar, Amer M.; Tong, William P.; Zhang, Shuxing; Piwnica-Worms, David; Bast, Robert C.; Millward, Steven W.
Bioconjugate Chemistry (2018doi
 
The Size Matters? A Computational Tool to Design Bivalent Ligands
Pérez-Benito, Laura; Henry, Andrew; Matsoukas, Minos-Timotheos; Lopez, Laura; Pulido, Daniel; Royo, Miriam; Cordomí, Arnau; Tresadern, Gary; Pardo, Leonardo
Bioinformatics (2018doi
 
Molecular screening and docking analysis of LMTK3
Allam, Loubna; Fatima, Ghrifi; Wiame, Lakhlili; El Amri, Hamid; Ibrahimi, Azeddine
Bioinformation 14 (9) (2018499-503
 
The First Pentacyclic Triterpenoid Gypsogenin Derivative Exhibiting Anti-ABL1 Kinase and Anti-Chronic Myelogenous Leukemia Activities
Ciftci, Halil Ibrahim; Ozturk, Safiye Emirdag; Ali, Taha F. S.; Radwan, Mohamed O.; Tateishi, Hiroshi; Koga, Ryoko; Ocak, Zeynep; Can, Mustafa; Otsuka, Masami; Fujita, Mikako
Biological and Pharmaceutical Bulletin (2018doi
 
Glutamine addiction activates polyglutamine-based nanocarriers delivering therapeutic siRNAs to orthotopic lung tumor mediated by glutamine transporter SLC1A5
Wang, Cuifeng; Wu, Jiamin; Wang, Zhongjuan; Yang, Zeping; Li, Zhi; Deng, Huihui; Li, Long; Peng, Xiao; Feng, Min
Biomaterials 183 (201877-92 doi
 
An innovative peptide with high affinity to GPC3 for hepatocellular carcinoma diagnosis
Zhang, Qi; Han, Zhihao; Tao, Ji; Zhao, Menglu; Zhang, Wancun; Li, Ping; Tang, Liping; Gu, Yueqing
Biomaterials Science (2018doi
 
Design, synthesis, in vitro, in vivo and in silico pharmacological characterization of antidiabetic N-Boc-l-tyrosine-based compounds
Herrera-Rueda, Miguel Ángel; Tlahuext, Hugo; Paoli, Paolo; Giacoman-Martínez, Abraham; Almanza-Pérez, Julio César; Pérez-Sánchez, Horacio; Gutiérrez-Hernández, Abraham; Chávez-Silva, Fabiola; Dominguez-Mendoza, Elix Alberto; Estrada-Soto, Samuel; Navarrete-Vazquez, Gabriel
Biomedicine & Pharmacotherapy 108 (2018670-678 doi
 
Synthesis and evaluation of thiazolidine-2,4-dione/benzazole derivatives as inhibitors of protein tyrosine phosphatase 1B (PTP-1B): Antihyperglycemic activity with molecular docking study
Hidalgo-Figueroa, Sergio; Estrada-Soto, Samuel; Ramírez-Espinosa, Juan José; Paoli, Paolo; Lori, Giulia; León-Rivera, Ismael; Navarrete-Vázquez, Gabriel
Biomedicine & Pharmacotherapy 107 (20181302-1310 doi
 
Synthesis and antinociceptive evaluation of bioisosteres and hybrids of naproxen, ibuprofen and paracetamol
González-Trujano, María Eva; Uribe-Figueroa, Gerardo; Hidalgo-Figueroa, Sergio; Martínez, Ana Laura; Déciga-Campos, Myrna; Navarrete-Vazquez, Gabriel
Biomedicine & Pharmacotherapy 101 (2018553-562 doi
 
Harzianoic acids A and B, new natural scaffolds with inhibitory effects against hepatitis C virus
Li, Bo; Li, Li; Peng, Zonggen; Liu, Dong; Si, Longlong; Wang, Jing; Yuan, Bochuan; Huang, Jian; Proksch, Peter; Lin, Wenhan
Bioorganic & Medicinal Chemistry (2018doi
 
Evaluation of a non-prime site substituent and warheads combined with a decahydroisoquinolin scaffold as a SARS 3CL protease inhibitor
Ohnishi, Kouji; Hattori, Yasunao; Kobayashi, Kazuya; Akaji, Kenichi
Bioorganic & Medicinal Chemistry (2018doi
 
In Silico, NMR and Pharmacological Evaluation of an Hydroxyoxindole Cholinesterase Inhibitor
Bacalhau, Patrícia; Fernandes, Luís; Rosário Martins, M.; Candeias, Fátima; Carreiro, Elisabete P.; López, Óscar; Teresa Caldeira, A.; Totobenazara, Jane; Guedes, Rita C.; Burke, Anthony J.
Bioorganic & Medicinal Chemistry (2018doi
 
Lamellarin-inspired potent topoisomerase I inhibitors with the unprecedented benzo[g][1]benzopyrano[4,3-b]indol-6(13H)-one scaffold
Fukuda, Tsutomu; Nanjo, Yusuke; Fujimoto, Masahiro; Yoshida, Kenyu; Natsui, Yuko; Ishibashi, Fumito; Okazaki, Fumiyasu; To, Hideto; Iwao, Masatomo
Bioorganic & Medicinal Chemistry (2018doi
 
QSAR of 1,4-benzoxazin-3-one antimicrobials and their drug design perspectives
de Bruijn, Wouter J. C.; Hageman, Jos A.; Araya-Cloutier, Carla; Gruppen, Harry; Vincken, Jean-Paul
Bioorganic & Medicinal Chemistry (2018doi
 
Synthesis and biological evaluation of thielocin B1 analogues as protein–protein interaction inhibitors of PAC3 homodimer
Ohsawa, Kosuke; Yoshida, Masahito; Izumikawa, Miho; Takagi, Motoki; Shin-ya, Kazuo; Goshima, Naoki; Hirokawa, Takatsugu; Natsume, Tohru; Doi, Takayuki
Bioorganic & Medicinal Chemistry (2018doi
 
Design, synthesis and in vitro evaluation of stilbene derivatives as novel LSD1 inhibitors for AML therapy
Duan, Yingchao; Qin, Wenping; Suo, Fengzhi; Zhai, Xiaoyu; Guan, Yuanyuan; Wang, Xiaojuan; Zheng, Yichao; Liu, Hongmin
Bioorganic & Medicinal Chemistry (2018doi
 
Flexibility of small molecular CD4 mimics as HIV entry inhibitors
Kobayakawa, Takuya; Ohashi, Nami; Hirota, Yuki; Takahashi, Kohei; Yamada, Yuko; Narumi, Tetsuo; Yoshimura, Kazuhisa; Matsushita, Shuzo; Harada, Shigeyoshi; Tamamura, Hirokazu
Bioorganic & Medicinal Chemistry (2018doi
 
A novel 2,4-diaminopyrimidine derivative as selective inhibitor of protein kinase C theta prevents allograft rejection in a rat heart transplant model
Kunikawa, Shigeki; Tanaka, Akira; Takasuna, Yuji; Tasaki, Mamoru; Chida, Noboru
Bioorganic & Medicinal Chemistry (2018doi
 
Discovery and development of substituted tyrosine derivatives as Bcl-2/Mcl-1 inhibitors
Liu, Renshuai; Liu, Lulu; Liu, Tingting; Yang, Xinying; Wan, Yichao; Fang, Hao
Bioorganic & Medicinal Chemistry (2018doi
 
Characterization of crystal water molecules in a high-affinity inhibitor and hematopoietic prostaglandin D synthase complex by interaction energy studies
Takaya, Daisuke; Inaka, Koji; Omura, Akifumi; Takenuki, Kenji; Kawanishi, Masashi; Yabuki, Yukako; Nakagawa, Yukari; Tsuganezawa, Keiko; Ogawa, Naoko; Watanabe, Chiduru; Honma, Teruki; Aritake, Kosuke; Urade, Yoshihiro; Shirouzu, Mikako; Tanaka, Akiko
Bioorganic & Medicinal Chemistry (2018doi
 
Nitric oxide donor-based FFA1 agonists: Design, synthesis and biological evaluation as potential anti-diabetic and anti-thrombotic agents
Li, Zheng; Xu, Xue; Liu, Roujia; Deng, Fengjian; Zeng, Xiaohua; Zhang, Luyong
Bioorganic & Medicinal Chemistry (2018doi
 
Radiosynthesis and in vivo evaluation of a fluorine-18 labeled pyrazine based radioligand for PET imaging of the adenosine A2B receptor
Lindemann, Marcel; Hinz, Sonja; Deuther-Conrad, Winnie; Namasivayam, Vigneshwaran; Dukic-Stefanovic, Sladjana; Teodoro, Rodrigo; Toussaint, Magali; Kranz, Mathias; Juhl, Cathleen; Steinbach, Jörg; Brust, Peter; Müller, Christa E.; Wenzel, Barbara
Bioorganic & Medicinal Chemistry (2018doi
 
Synthesis, molecular modelling studies and biological evaluation of new oxoeoicosanoid receptor 1 agonists
Stepniewski, Tomasz Maciej; Torrens-Fontanals, Mariona; Rodríguez-Espigares, Ismael; Giorgino, Toni; Primdahl, Karoline G.; Vik, Anders; Stenstrøm, Yngve; Selent, Jana; Vidar Hansen, Trond
Bioorganic & Medicinal Chemistry (2018doi
 
Design, synthesis and molecular modeling of new 4-phenylcoumarin derivatives as tubulin polymerization inhibitors targeting MCF-7 breast cancer cells
Batran, Rasha Z.; Kassem, Asmaa F.; Abbas, Eman M. H.; Elseginy, Samia A.; Mounier, Marwa M.
Bioorganic & Medicinal Chemistry (2018doi
 
Design, synthesis, molecular modelling and in vitro cytotoxicity analysis of novel carbamate derivatives as inhibitors of Monoacylglycerol lipase
Lauria, Simone; Perrotta, Cristiana; Casati, Silvana; Renzo, Ilaria Di; Ottria, Roberta; Eberini, Ivano; Palazzolo, Luca; Parravicini, Chiara; Ciuffreda, Pierangela
Bioorganic & Medicinal Chemistry (2018doi
 
Discovery of 1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazoles as novel class of corticotropin releasing factor 1 receptor antagonists
Kojima, Takuto; Mochizuki, Michiyo; Takai, Takafumi; Hoashi, Yasutaka; Morimoto, Sachie; Seto, Masaki; Nakamura, Minoru; Kobayashi, Katsumi; Sako, Yuu; Tanaka, Maiko; Kanzaki, Naoyuki; Kosugi, Yohei; Yano, Takahiko; Aso, Kazuyoshi
Bioorganic & Medicinal Chemistry (2018doi
 
Design, synthesis and biological evaluation of anti-pancreatic cancer activity of plinabulin derivatives based on the co-crystal structure
Fu, Zhangyu; Hou, Yingwei; Ji, Cunpeng; Ma, Mingxu; Tian, Zhenhua; Deng, Mengyan; Zhong, Lili; Chu, Yanyan; Li, Wenbao
Bioorganic & Medicinal Chemistry (2018doi
 
Design and synthesis of estrogen receptor ligands with a 4-heterocycle-4-phenylheptane skeleton
Eto, Ryo; Misawa, Takashi; Noguchi-Yachide, Tomomi; Ohoka, Nobumichi; Kurihara, Masaaki; Naito, Mikihiko; Tanaka, Masakazu; Demizu, Yosuke
Bioorganic & Medicinal Chemistry (2018doi
 
Efficiency of newly prepared thiazole derivatives against some cutaneous fungi
Ouf, Salama A.; Gomha, Sobhi M.; Ewies, Mohamed; Ouf, Ahmed S.; Sharawy, Ihab A.
Bioorganic & Medicinal Chemistry (2018doi
 
A combination of 19F NMR and surface plasmon resonance for site-specific hit selection and validation of fragment molecules that bind to the ATP-binding site of a kinase
Nagatoishi, Satoru; Yamaguchi, Sou; Katoh, Etsuko; Kajita, Keita; Yokotagawa, Takane; Kanai, Satoru; Furuya, Toshio; Tsumoto, Kouhei
Bioorganic & Medicinal Chemistry (2018doi
 
Optimization and in vivo evaluation of pyrazolopyridines as a potent and selective PI3Kδ inhibitor
Hamajima, Toshihiro; Takahashi, Fumie; Kato, Koji; Sugano, Yukihito; Yamaki, Susumu; Moritomo, Ayako; Kubo, Satoshi; Nakamura, Koji; Yamagami, Kaoru; Hamakawa, Nozomu; Yokoo, Koji; Fukahori, Hidehiko
Bioorganic & Medicinal Chemistry (2018doi
 
Design and synthesis of 1-(1-benzothiophen-7-yl)-1H-pyrazole, a novel series of G protein-coupled receptor 52 (GPR52) agonists
Nakahata, Takashi; Tokumaru, Kazuyuki; Ito, Yoshiteru; Ishii, Naoki; Setoh, Masaki; Shimizu, Yuji; Harasawa, Toshiya; Aoyama, Kazunobu; Hamada, Teruki; Kori, Masakuni; Aso, Kazuyoshi
Bioorganic & Medicinal Chemistry (2018doi
 
Discovery and biological evaluation of novel pyrazolopyridine derivatives as potent and orally available PI3Kδ inhibitors
Hamajima, Toshihiro; Takahashi, Fumie; Kato, Koji; Mukoyoshi, Koichiro; Yoshihara, Kousei; Yamaki, Susumu; Sugano, Yukihito; Moritomo, Ayako; Yamagami, Kaoru; Yokoo, Koji; Fukahori, Hidehiko
Bioorganic & Medicinal Chemistry (2018doi
 
Synthesis of 3-aza[4.4.3]propellanes with high σ1 receptor affinity
Torres-Gómez, Héctor; Daniliuc, Constantin; Schepmann, Dirk; Wünsch, Bernhard
Bioorganic & Medicinal Chemistry (2018doi
 
Identification of PKMYT1 inhibitors by screening the GSK published protein kinase inhibitor set I and II
Platzer, Charlott; Najjar, Abdulkarim; Rohe, Alexander; Erdmann, Frank; Sippl, Wolfgang; Schmidt, Matthias
Bioorganic & Medicinal Chemistry (2018doi
 
Targeting species specific amino acid residues: Design, synthesis and biological evaluation of 6-substituted pyrrolo[2,3-d]pyrimidines as dihydrofolate reductase inhibitors and potential anti-opportunistic infection agents
Shah, Khushbu; Lin, Xin; Queener, Sherry F.; Cody, Vivian; Pace, Jim; Gangjee, Aleem
Bioorganic & Medicinal Chemistry (2018doi
 
Targeting RORs nuclear receptors by novel synthetic steroidal inverse agonists for autoimmune disorders
Dal Prà, Matteo; Carta, Davide; Szabadkai, Gyorgy; Suman, Matteo; Frión-Herrera, Yahima; Paccagnella, Nicola; Castellani, Giulia; De Martin, Sara; Ferlin, Maria Grazia
Bioorganic & Medicinal Chemistry (2018doi
 
Structure based drug design and in vitro metabolism study: discovery of N-(4-methylthiophenyl)-N,2-dimethyl-cyclopenta[d]pyrimidine as a potent microtubule targeting agent
Xiang, Weiguo; Choudhary, Shruti; Hamel, Ernest; Mooberry, Susan L.; Gangjee, Aleem
Bioorganic & Medicinal Chemistry (2018doi
 
Structure–activity relationships of succinimidyl-Cys-C(O)-Glu derivatives with different near-infrared fluorophores as optical imaging probes for prostate-specific membrane antigen
Matsuoka, Daiko; Watanabe, Hiroyuki; Shimizu, Yoichi; Kimura, Hiroyuki; Yagi, Yusuke; Kawai, Ryoko; Ono, Masahiro; Saji, Hideo
Bioorganic & Medicinal Chemistry (2018doi
 
Novel human adenosine receptor antagonists based on the 7-amino-thiazolo[5,4-d]pyrimidine scaffold. Structural investigations at the 2-, 5- and 7- positions to enhance affinity and tune selectivity
Varano, Flavia; Catarzi, Daniela; Falsini, Matteo; Dal Ben, Diego; Buccioni, Michela; Marucci, Gabriella; Volpini, Rosaria; Colotta, Vittoria
Bioorganic & Medicinal Chemistry Letters (2018doi
 
Decreasing the CYP2D6 contribution to metabolism of a CK1ε inhibitor
Vaz, Roy J.; Li, Yi; Metz, Markus; Yang, Donglai; Shen, Hong; Munson, Mark
Bioorganic & Medicinal Chemistry Letters (2018doi
 
Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit
Qiu, Hui; Liu-Bujalski, Lesley; Caldwell, Richard D.; Follis, Ariele Viacava; Gardberg, Anna; Goutopoulos, Andreas; Grenningloh, Roland; Head, Jared; Johnson, Theresa; Jones, Reinaldo; Mochalkin, Igor; Morandi, Federica; Neagu, Constantin; Sherer, Brian
Bioorganic & Medicinal Chemistry Letters 28 (17) (20182939-2944 doi
 
Quantitative structure–activity relationship analysis using deep learning based on a novel molecular image input technique
Uesawa, Yoshihiro
Bioorganic & Medicinal Chemistry Letters (2018doi
 
Discovery of novel spiro[chromane-2,4’-piperidine] derivatives as potent and orally bioavailable G-protein-coupled receptor 119 agonists
Koshizawa, Tomoaki; Morimoto, Toshiharu; Watanabe, Gen; Fukuda, Tomoaki; Yamasaki, Nao; Hagita, Sumihiko; Sawada, Yoshikazu; Okuda, Ayumu; Shibuya, Kimiyuki; Ohgiya, Tadaaki
Bioorganic & Medicinal Chemistry Letters (2018doi
 
Novel inhibitors of As(III) S-adenosylmethionine methyltransferase (AS3MT) identified by virtual screening
Bürli, Roland W.; Wei, Huijun; Ernst, Glen; Mariga, Abigail; Hardern, Ian M.; Herlihy, Kara; Cross, Alan J.; Wesolowski, Steven S.; Chen, Hongming; McKay, Ronald D. G.; Weinberger, Daniel R.; Brandon, Nicholas J.; Barrow, James C.
Bioorganic & Medicinal Chemistry Letters (2018doi
 
Design, Synthesis and Preclinical Evaluation of 5-Methyl-N4-aryl-furo[2,3-d]pyrimidines as Single Agents with Combination Chemotherapy Potential
Devambatla, Ravi Kumar Vyas; Choudhary, Shruti; Ihnat, Michael; Hamel, Ernest; Mooberry, Susan L.; Gangjee, Aleem
Bioorganic & Medicinal Chemistry Letters (2018doi
 
Development of novel pyridazinone-based adenosine receptor ligands
Catarzi, Daniela; Varano, Flavia; Falsini, Matteo; Varani, Katia; Vincenzi, Fabrizio; Pasquini, Silvia; Dal Ben, Diego; Colotta, Vittoria
Bioorganic & Medicinal Chemistry Letters (2018doi
 
Optimization of Dipeptidic Inhibitors of Cathepsin L for Improved Toxoplasma gondii Selectivity and CNS Permeability
Zwicker, Jeffery D.; Diaz, Nicolas A.; Guerra, Alfredo J.; Kirchhoff, Paul D.; Wen, Bo; Sun, Duxin; Carruthers, Vern B.; Larsen, Scott D.
Bioorganic & Medicinal Chemistry Letters (2018doi
 
Discovery and validation of 2-styryl substituted benzoxazin-4-ones as a novel scaffold for rhomboid protease inhibitors
Goel, Parul; Jumpertz, Thorsten; Tichá, Anežka; Ogorek, Isabella; Mikles, David C.; Hubalek, Martin; Pietrzik, Claus U.; Strisovsky, Kvido; Schmidt, Boris; Weggen, Sascha
Bioorganic & Medicinal Chemistry Letters (2018doi
 
Bicyclo((aryl)methyl)benzamides as inhibitors of GlyT1
Varnes, Jeffrey G.; Xiong, Hui; Forst, Janet M.; Holmquist, Christopher R.; Ernst, Glen E.; Frietze, William; Dembofsky, Bruce; Andisik, Don W.; Palmer, William E.; Hinkley, Lindsay; Steelman, Gary B.; Wilkins, Deidre E.; Tian, Gaochao; Jonak, Gerald; Potts, William M.; Wang, Xia; Brugel, Todd A.; Alhambra, Cristóbal; Wood, Michael W.; Veale, Chris A.; Albert, Jeffrey S.
Bioorganic & Medicinal Chemistry Letters (2018doi
 
Synthesis of C-ring-modified blebbistatin derivatives and evaluation of their myosin II ATPase inhibitory potency
Roman, Bart I.; Verhasselt, Sigrid; Mangodt, Christophe W.; De Wever, Olivier; Stevens, Christian V.
Bioorganic & Medicinal Chemistry Letters (2018doi
 
Discovery of Selective 2,4-Diaminoquinazoline Toll-like Receptor 7 (TLR 7) Agonists
Pieters, Serge; McGowan, David; Herschke, Florence; Pauwels, Frederik; Stoops, Bart; Last, Stefaan; Embrechts, Werner; Scholliers, Annick; Mostmans, Wendy; Van Dijck, Kris; Van Schoubroeck, Bertrand; Thoné, Tine; De Pooter, Dorien; Fanning, Gregory; Rosauro, Mari Luz; Khamlichi, Mourad Daoubi; Houpis, Yannis; Arnoult, Eric; Jonckers, Tim H. M.; Raboisson, Pierre
Bioorganic & Medicinal Chemistry Letters (2018doi
 
Utilizing a Structure-Based Docking Approach to Develop Potent G Protein-Coupled Receptor Kinase (GRK) 2 and 5 Inhibitors
Waldschmidt, Helen V.; Bouley, Renee; Kirchhoff, Paul D.; Lee, Pil; Tesmer, John J. G.; Larsen, Scott D.
Bioorganic & Medicinal Chemistry Letters (2018doi
 
Discovery of a Novel Potent GPR40 Full Agonist
Meegalla, Sanath K.; Huang, Hui; Martin, Tonya; Xu, June; Zhao, Shuyuan; Liu, Jianying; Hall, Meghan; Gunnet, Joe; Wang, Yuanping; Rady, Brian; Silva, Jose; Otieno, Monicah; Arnoult, Eric; Paul Lee, S.; Pocai, Alessandro; Player, Mark R.
Bioorganic & Medicinal Chemistry Letters (2018doi
 
Determination of L-AP4-bound human mGlu8 receptor amino terminal domain structure and the molecular basis for L-AP4’s group III mGlu receptor functional potency and selectivity
Schkeryantz, Jeffery M.; Chen, Qi; Ho, Joseph D.; Atwell, Shane; Zhang, Aiping; Vargas, Michelle C.; Wang, Jing; Monn, James A.; Hao, Junliang
Bioorganic & Medicinal Chemistry Letters (2018doi
 
Plants as sources of natural and recombinant anti-cancer agents
Buyel, J. F.
Biotechnology Advances (2018doi
 
Extracting functional groups of ALLINI to design derivatives of FDA-approved drugs: Inhibition of HIV-1 integrase
Kalathiya, Umesh; Padariya, Monikaben; Baginski, Maciej
Biotechnology and Applied Biochemistry (2018doi
 
Comprehensive assessment of nine docking programs on type II kinase inhibitors: prediction accuracy of sampling power, scoring power and screening power
Shen, Chao; Wang, Zhe; Yao, Xiaojun; Li, Youyong; Lei, Tailong; Wang, Ercheng; Xu, Lei; Zhu, Feng; Li, Dan; Hou, Tingjun
Briefings in Bioinformatics (2018doi
 
UTILITY OF AMINO ACID COUPLED 1,2,4-TRIAZOLES IN ORGANIC SYNTHESIS:
El-Saghier, Ahmed M M; Mohamed, Mounir A A; Abdalla, Omayma A; Kadry, Asmaa M
Bulletin of the Chemical Society of Ethiopia 32 (2018559-570 doi
 
Pharmacometabolomics Informs About Pharmacokinetic Profile of Methylphenidate
Kaddurah-Daouk, Rima; Hankemeier, Thomas; Scholl, Elizabeth H.; Baillie, Rebecca; Harms, Amy; Stage, Claus; Dalhoff, Kim P.; Jűrgens, Gesche; Taboureau, Olivier; Nzabonimpa, Grace S.; Motsinger-Reif, Alison A.; Thomsen, Ragnar; Linnet, Kristian; Rasmussen, Henrik B.
CPT: Pharmacometrics & Systems Pharmacology 7 (8) (2018525-533 doi
 
Serotonin as a Drug Receptor for Li+: A Computational Study
Meek, Autumn R.; Morzycki, Alexander; Carter, Michael D.; Barden, Christopher; Weaver, Donald F.
Canadian Journal of Chemistry (2018doi
 
Selectively targeting the dimerization interface of human androgen receptor with small-molecules to treat castration-resistant prostate cancer
Dalal, Kush; Ban, Fuqiang; Li, Huifang; Morin, Hélène; Roshan-Moniri, Mani; Tam, Kevin J.; Shepherd, Ashley; Sharma, Aishwariya; Peacock, James; Carlson, Michael L.; LeBlanc, Eric; Perez, Carl; Duong, Franck; Ong, Christopher J.; Rennie, Paul S.; Cherkasov, Artem
Cancer Letters 437 (201835-43 doi
 
RATIONAL DESIGN AND DEVELOPMENT OF A PEPTIDE INHIBITOR FOR THE PD-1/PD-L1 INTERACTION
Boohaker, Rebecca J.; Sambandam, Vijaya; Segura, Isaac; Miller, James; Suto, Mark; Xu, Bo
Cancer Letters (2018doi
 
Enzymatic synthesis of non-natural trisaccharides and galactosides; Insights of their interaction with galectins as a function of their structure
González, Cecilia Porciúncula; Cagnoni, Alejandro J.; Mariño, Karina V.; Fontana, Carolina; Saenz-Méndez, Patricia; Irazoqui, Gabriela; Giacomini, Cecilia
Carbohydrate Research (2018doi
 
Chemistry-First Approach for Nomination of Personalized Treatment in Lung Cancer
McMillan, Elizabeth A.; Ryu, Myung-Jeom; Diep, Caroline H.; Mendiratta, Saurabh; Clemenceau, Jean R.; Vaden, Rachel M.; Kim, Ju-Hwa; Motoyaji, Takashi; Covington, Kyle R.; Peyton, Michael; Huffman, Kenneth; Wu, Xiaofeng; Girard, Luc; Sung, Yeojin; Chen, Pei-Hsaun; Mallipeddi, Prema L.; Lee, Joo Young; Hanson, Jordan; Voruganti, Sukesh; Yu, Yunku; Park, Sunho; Sudderth, Jessica; DeSevo, Christopher; Muzny, Donna M.; Doddapaneni, HarshaVardhan; Gazdar, Adi; Gibbs, Richard A.; Hwang, Tae-Hyun; Heymach, John V.; Wistuba, Ignacio; Coombes, Kevin R.; Williams, Noelle S.; Wheeler, David A.; MacMillan, John B.; Deberardinis, Ralph J.; Roth, Michael G.; Posner, Bruce A.; Minna, John D.; Kim, Hyun Seok; White, Michael A.
Cell (2018doi
 
Identification of Chemotype Agonists for Human Resolvin D1 Receptor DRV1 with Pro-Resolving Functions
Chiang, Nan; Barnaeva, Elena; Hu, Xin; Marugan, Juan; Southall, Noel; Ferrer, Marc; Serhan, Charles N.
Cell Chemical Biology (2018doi
 
Combining Mutational Signatures, Clonal Fitness, and Drug Affinity to Define Drug-Specific Resistance Mutations in Cancer
Kaserer, Teresa; Blagg, Julian
Cell Chemical Biology (2018doi
 
Unmasking Fucosylation: from Cell Adhesion to Immune System Regulation and Diseases
Li, Jun; Hsu, Hui-Chen; Mountz, John D.; Allen, John G.
Cell Chemical Biology (2018doi
 
The design of high affinity human PD-1 mutants by using molecular dynamics simulations (MD)
Du, Jiangfeng; Qin, Yaping; Wu, Yahong; Zhao, Wenshan; Zhai, Wenjie; Qi, Yuanming; Wang, Chuchu; Gao, Yanfeng
Cell Communication and Signaling 16 (1) (201825 doi
 
Synthesis and Biological Evaluation of Novel Triple-Modified Colchicine Derivatives as Potent Tubulin-Targeting Anticancer Agents
Majcher, Urszula; Klejborowska, Greta; Kaik, Magdalena; Maj, Ewa; Wietrzyk, Joanna; Moshari, Mahshad; Preto, Jordane; Tuszynski, Jack; Huczyński, Adam
Cells 7 (11) (2018doi
 
Acetylation is the most abundant actin modification in Entamoeba histolytica, and modifications of actin's amino-terminal domain change cytoskeleton activities
Hernández-Cuevas, Nora Adriana; Jhingan, Gagan Deep; Petropolis, Debora; Vargas, Miguel; Guillen, Nancy
Cellular Microbiology (2018doi
 
Exposure of helices α4-α5 is required for insecticidal activity of Cry2Ab by promoting assembly of a pre-pore oligomeric structure
Xu, Lian; Pan, Zhi-Zhen; Zhang, Jing; Niu, Li-Yang; Li, Jie; Chen, Zheng; Liu, Bo; Zhu, Yu-Jing; Chen, Qing-Xi
Cellular Microbiology (2018e12827 doi
 
6- and 8-Prenylnaringenin, Novel Natural Histone Deacetylase Inhibitors Found in Hops, Exert Antitumor Activity on Melanoma Cells
Venturelli, S.; Niessner, H.; Sinnberg, T.; Berger, A.; Burkard, M.; Urmann, C.; Donaubauer, K.; Böcker, A.; Leischner, C.; Riepl, H.; Frank, J.; Lauer, U. M.; Garbe, C.; Busch, C.
Cellular Physiology and Biochemistry 51 (2) (2018543-556 doi
 
Riligustilide Attenuated Renal Injury by the Blockade of Renin
Kong, J.; Han, L.; Su, H.; Hu, Y.; Huang, X.; Lou, Y.
Cellular Physiology and Biochemistry 50 (2) (2018654-667 doi
 
Design, synthesis and evaluation of genipin derivatives for the treatment of Alzheimer's Disease
Huang, Weijun; Wang, Yujun; Li, Jiaming; Zhang, Yanchun; Ma, Xiaodong; Zhu, Panhu; Zhang, Yang
Chem Biol Drug Des. (2018doi
 
Analysis of physicochemical properties of drugs included in
Nagai, Junko; Kagaya, Hajime; Uesawa, Yoshihiro
Chem-Bio Informatics Journal 18 (20181-9
 
Structural Characterization of the Interaction of the Fibroblast Growth Factor Receptor with a Small Molecule Allosteric Inhibitor
Kappert, Franziska; Sreeramulu, Sridhar; Jonker, Hendrik R.A.; Richter, Christian; Rogov, Vladimir V.; Proschak, Ewgenij; Hargittay, Bruno; Saxena, Krishna; Schwalbe, Harald
Chem. Eur. J. (2018doi
 
Synthesis and Evaluation of Fuligocandin B Derivatives with Activity for  Overcoming TRAIL Resistance
Arai, Midori A.; Masuda, Ayaka; Suganami, Akiko; Tamura, Yutaka; Ishibashi, Masami
Chem. Pharm. Bull. 66 (2018810-817
 
Improving metabolic stability with deuterium: The discovery of HWL‐066, a potent and long‐acting free fatty acid receptor 1 agonists
Liu, Chunxia; Li, Zheng; Shi, Wei; Li, Huilan; Wang, Nasi; Dai, Yuxuan; Liao, Chen; Huang, Wenlong; Qian, Hai
Chemical Biology & Drug Design (2018doi
 
3D‐quantitative structure‐activity relationship study for the design of novel enterovirus A71 3C protease inhibitors
Nie, Quandeng; Xu, Xiaoyi; Zhang, Qi; Ma, Yuying; Yin, Zheng; Shang, Luqing
Chemical Biology & Drug Design (2018doi
 
Homology Modeling in Drug Discovery: Overview, Current Applications and Future Perspectives
Muhammed, Muhammed Tilahun; Aki-Yalcin, Esin
Chemical Biology & Drug Design (2018doi
 
Design and Synthesis of 2-Phenyl Benzimidazole Derivatives as VEGFR-2 Inhibitors with Anti-Breast Cancer Activity
Mostafa, Amany S.; Gomaa, Rania M.; Elmorsy, Mohammad A.
Chemical Biology & Drug Design (2018doi
 
Chiral separation of diastereomers of the cyclic nonapeptides vasopressin and desmopressin by uniform field ion mobility mass spectrometry
Phillips, Shawn T.; Dodds, James N.; Ellis, Berkley M.; May, Jody C.; McLean, John A.
Chemical Communications (2018doi
 
Novel functionalized thiosemicarbazone ligands and their Pd(II) complexes: synthesis, characterization, antibacterial and cytotoxic activities
Hassan, Safaa S.; Gomha, Sobhi M.
Chemical Papers (2018doi
 
Molecular dynamics on laccase from Trametes versicolor to examine thermal stability induced by salt bridges
Herrera-Zúñiga, Leonardo David; Millán-Pacheco, Cesar; Viniegra-González, Gustavo; Villegas, Elba; Arregui, Leticia; Rojo-Domínguez, Arturo
Chemical Physics (2018doi
 
Synthesis, in vitro coagulation activities and molecular docking studies on three L-histidine amide derivatives
He, Wei; Zhao, Anran; Zou, Jiajia; Luo, Xuan; Lin, Xiao; Wang, Lisheng; Lin, Cuiwu
Chemical Research in Chinese Universities (2018doi
 
Structural and Metal Ion Effects on Human Topoisomerase IIα Inhibition by α-(N)-Heterocyclic Thiosemicarbazones
Morris, William H.; Ngo, Lana; Wilson, James T.; Medawala, Wathsala; Brown, Anthony; Conner, Jennifer D.; Fabunmi, Florence; Cashman, Derek J.; Lisic, Edward C.; Yu, Tao; Deweese, Joseph E.; Jiang, Xiaohua
Chemical Research in Toxicology (2018doi
 
Cytochrome P450 1A1, 2C9, 2C19, and 3A4 polymorphisms account for inter-individual variability of toxicological drug metabolism in cynomolgus macaques
Uno, Yasuhiro; Uehara, Shotaro; Murayama, Norie; Yamazaki, Hiroshi
Chemical Research in Toxicology (2018doi
 
Structure–activity relationships and docking studies of hydroxychavicol and its analogs as xanthine oxidase inhibitors
Nishiwaki, Keiji; Ohigashi, Kanae; Deguchi, Takahiro; Murata, Kazuya; Nakamura, Shinya; Matsuda, Hideaki; Nakanishi, Isao
Chemical and Pharmaceutical Bulletin (2018doi
 
Synthesis, Biological Evaluation, and Molecular Docking of Novel Thiazoles and [1,3,4]Thiadiazoles Incorporating Sulfonamide Group as DHFR Inhibitors
Riyadh Sayed, M.; El-Motairi Shojaa, A.; Ahmed Hany, E. A.; Khalil Khaled, D.; Habib, E. L. Sayed E.
Chemistry & Biodiversity (2018doi
 
HIV-1 entry inhibitors: A review of experimental and computational studies
Mostashari Rad, Tahere; Saghaie, Lotfollah; Fassihi, Afshin
Chemistry & Biodiversity (2018doi
 
Novel amphiphilic pyridinium ionic liquids-supported Schiff bases: ultrasound assisted synthesis, molecular docking and anticancer evaluation
Al-Blewi, Fawzia Faleh; Rezki, Nadjet; Al-Sodies, Salsabeel Abdullah; Bardaweel, Sanaa K.; Sabbah, Dima A.; Messali, Mouslim; Aouad, Mohamed Reda
Chemistry Central Journal 12 (1) (2018118 doi
 
Synthesis, antimicrobial activity, pharmacophore modeling and molecular docking studies of new pyrazole-dimedone hybrid architectures
Barakat, Assem; Al-Majid, Abdullah M.; Al-Qahtany, Bander M.; Ali, M.; Teleb, Mohamed; Al-Agamy, Mohamed H.; Naz, Sehrish; Ul-Haq, Zaheer
Chemistry Central Journal 12 (1) (201829 doi
 
Dynamic Core-Shell Bioconjugates for Targeted Protein Delivery & Release
Weil, Tanja; Ng, David; Seidler, Christiane; Zegota Maksymilian, Marek; Kuan Seah, Ling
Chemistry – An Asian Journal (2018doi
 
Expanding the Alkaline Phosphatase Inhibition, Cytotoxic and Proapoptotic Profile of Biscoumarin-Iminothiazole and Coumarin-Triazolothiadiazine Conjugates
Iqbal, Jamshed; Ejaz, Syeda Abida; Ibrar, Aliya; Umar, Muhammad Ihtisham; Lecka, Joanna; Sévigny, Jean; Saeed, Aamer
ChemistrySelect 3 (47) (201813377-13386 doi
 
Synthesis of New Heteroaryl α‐Aminophosphonates and Evaluation of Their Cytotoxicity against Human Breast Cancer MCF‐7 Cell Lines
Kuruva Chandra, S.; Gandavaram Syam, P.; Kadiam Venkata, S.; Valluru, Lokanatha; Chamarthi Naga, R.
ChemistrySelect 3 (23) (20186479-6487 doi
 
Discovery of Trypanocidal Bioactive Leads by Docking Study, Molecular Dynamic Simulation and In Vivo Screening
Ibezim, Akachukwu; Obi, Chukwunonso B.; Oforkansi, Nneoma M.; Mbah, Chika J.; Nwodo, Ngozi J.
ChemistrySelect 3 (8) (20182386-2389 doi
 
Synthesis, Antibacterial Activity and Molecular Docking of Substituted Naphthyridines as Potential DNA Gyrase Inhibitors
Omar, Farghaly A.; Abelrasoul, Mariam; Sheha, Mahmoud M.; Hassan, Hoda Y.; Ibrahiem, Yasser Musa
ChemistrySelect 3 (9) (20182604-2612 doi
 
Characterizing the binding interactions of PFOA and PFOS with catalase at the molecular level
Xu, Mengchen; Cui, Zhaohao; Zhao, Lining; Hu, Shimeng; Zong, Wansong; Liu, Rutao
Chemosphere 203 (2018360-367 doi
 
Functional recognition of structure-diverse odor molecules in drinking water based on QSOR study
Yu, Jianwei; Zhang, Li; Zhang, Ying; An, Wei; Guo, Qingyuan; Zhao, Yu; Yang, Min
Chemosphere (2018doi
 
Drinking water disinfection byproduct iodoacetic acid interacts with catalase and induces cytotoxicity in mouse primary hepatocytes
Wang, Jing; Jia, Rui; Zheng, Xiaolin; Sun, Zhiqiang; Liu, Rutao; Zong, Wansong
Chemosphere (2018doi
 
In silico approach in reveal traditional medicine plants pharmacological material basis
Yi, Fan; Li, Li; Xu, Li-jia; Meng, Hong; Dong, Yin-mao; Liu, Hai-bo; Xiao, Pei-gen
Chinese Medicine 13 (1) (201833 doi
 
Abstract 14438: The Influences of CaMKII Phosphorylation on the Combination of Calmodulin With Cav1.2 Channel and Molecular Docking Analysis on the Key Binding Amino Acids
Chen, Sichong; Liu, Yan; Li, Songlin; Lei, Ming; Wang, Xiaoning; Zhu, Zhengnan; Hao, Liying
Circulation 138 (2018doi
 
Abstract 14455: The Lobe-Specificity and Key Amino Acids of Calmodulin That Binds to IQ Fragment of Cav1.2 Channel
Li, Songlin; Chen, Sichong; Zhu, Zhengnan; Su, Jingyang; Lei, Ming; Shao, Dongxue; Hao, Liying
Circulation 138 (2018doi
 
A B3GALT6 variant in patient originally described as Al-Gazali syndrome and implicating the ER quality control in the mechanism of some β3GalT6-pathy mutations
Ben-Mahmoud, A.; Ben-Salem, S.; Al-Sorkhy, M.; John, A.; Ali, B. R.; Al-Gazali, L.
Clinical Genetics (2018doi
 
Potential roles of inorganic phosphate on the progression of initially bound glucopyranose toward the nonenzymatic glycation of human hemoglobin: mechanistic diversity and impacts on site selectivity
Smith, Brandy A.; Mottishaw, Christina R.; Hendricks, Andria J.; Mitchell, Jason; Becker, Stephanie; Ropski, Pamela S.; Park, Bomina; Finkbeiner-Caufield, Marie; Garay-Nontol, Barbara; Holman, R. W.; Rodnick, Kenneth J.
Cogent Biology (2018doi
 
In-silico studies of isolated phytoalkaloid against Lipoxygenase: study based on possible correlation
Haroon, Khan; Muhammad, Zafar; Helena, Den-Haan; Horacio Perez-Sanchez & Mohammad Ajmal, Kamal
Combinatorial Chemistry & High Throughput Screening 21 (20181-1 doi
 
Tuning artificial intelligence on the de novo design of natural-product-inspired retinoid X receptor modulators
Merk, Daniel; Grisoni, Francesca; Friedrich, Lukas; Schneider, Gisbert
Communications Chemistry 1 (1) (201868 doi
 
Scaffold hopping from natural products to synthetic mimetics by holistic molecular similarity
Grisoni, Francesca; Merk, Daniel; Consonni, Viviana; Hiss, Jan A.; Tagliabue, Sara Giani; Todeschini, Roberto; Schneider, Gisbert
Communications Chemistry 1 (1) (201844 doi
 
Quinoline containing chalcone derivatives as cholinesterase inhibitors and their in silico modeling studies
Shah, Muhammad Shakil; Najam-ul-Haq, Muhammad; Shah, Hamid Saeed; Farooq Rizvi, Syed Umar; Iqbal, Jamshed
Computational Biology and Chemistry (2018doi
 
Docking and QSAR analysis of tetracyclic oxindole derivatives as α-glucosidase inhibitors
Asadollahi-Baboli, M.; Dehnavi, S.
Computational Biology and Chemistry (2018doi
 
Combined QSAR, molecular docking and molecular dynamics study on new Acetylcholinesterase and Butyrylcholinesterase inhibitors
Daoud, Ismail; Melkemi, Nadjib; Salah, Toufik; Ghalem, Said
Computational Biology and Chemistry (2018doi
 
Pathogens constancy, Harbinger of Nosocomial Infection Cum Identification of Resistant Genes and Drug Designing
Ahmad, Sana Farooq; Khan, Ibrar; Wadood, Abdul; Azam, Sadiq; Rehman, Noor; Waqas, Muhammad; Bashir, Kashif; Khan, Asaf Ali
Computational Biology and Chemistry (2018doi
 
Molecular Modeling of Potential Dual Inhibitors of HIV Reverse Transcriptase and Integrase
Cabrera, Alberto; Huerta Hernandez, Leonor; Chavez, Daniel; Medina-Franco, Jose L
Computational Molecular Bioscience 8 (1) (201841 doi
 
Genetic Mutations in the S-loop of Human Glutathione Synthetase: Links Between Substrate Binding, Active Site Structure and Allostery
Ingle, Brandall L.; Shrestha, Bisesh; De Jesus, Margarita C.; Conrad-Webb, Heather M.; Anderson, Mary E.; Cundari, Thomas R.
Computational and Structural Biotechnology Journal (2018doi
 
Towards good correlation between fragment molecular orbital interaction energies and experimental IC50 for ligand binding: A case study of p38 MAP kinase
Sheng, Yinglei; Watanabe, Hirofumi; Maruyama, Keiya; Watanabe, Chiduru; Okiyama, Yoshio; Honma, Teruki; Fukuzawa, Kaori; Tanaka, Shigenori
Computational and Structural Biotechnology Journal (2018doi
 
Insight into novel clinical mutants of RpsA-S324F, E325K, and G341R of Mycobacterium tuberculosis associated with pyrazinamide resistance
Khan, Muhammad Tahir; Rehaman, Ashfaq Ur; Junaid, Muhammad; Malik, Shaukat Iqbal; Wei, Dong-Qing
Computational and Structural Biotechnology Journal (2018doi
 
The physicochemical properties and tyrosinase inhibitory activity of ectoine and its analogues: A theoretical study
Behazin, Roya; Ebrahimi, Ali
Computational and Theoretical Chemistry 1130 (20186-14 doi
 
Rational Solvent Selection for Pharmaceutical Impurity Purge
Abramov, Yuriy A.
Crystal Growth & Design (2018doi
 
Identification of phenolic compounds from nettle as new candidate inhibitors of main enzymes responsible on type-II diabetes
Bouchentouf, Salim; Said, Ghalem; Kambouche, Nadia; Kress, Soumaya
Current Drug Discovery Technologies (2018doi
 
Molecular Modeling Interaction Between Enzyme Diabetes Type 2 Dipeptidyl- Peptidase (DPP-4) and Main Compound of Cinnamon
Sali, Bouchentouf; Said, Ghalem; Noureddine, Missoum; Hocine, Allali
Current Enzyme Inhibition 14 (1) (201861-66 doi
 
Comparative Study of Aromatase Enzyme Inhibition by Synthetic and Natural Ligand: Molecular Modeling and Conceptual DFT Investigation
Mesli, Fouzia; Missoum, Noureddine; Ghomri, Amina; Ghalem, Said
Current Enzyme Inhibition 14 (2) (2018104-113 doi
 
Pharmacological and Therapeutic potential of Nitidine, a plant alkaloid
Khan, Haroon; Hadda, Taibi Ben; Touzani, Rachid; Kamal, Mohammad A.
Current drug metabolism (2018doi
 
Complete On/Off Responsive ParaCEST MRI Contrast Agents for Copper and Zinc
Srivastava, Kriti; Ferrauto, Giuseppe; Harris, Sarah; Longo, Dario Livio; Botta, Mauro; Aime, Silvio; Pierre, Valerie
Dalton Transactions (2018doi
 
Quantitative Structure Activity Relationship Study of Naphthoquinone Analogs as  Possible DNA Topoisomerase Inhibitors
Prabha, T; Kaviarasan, L; Sivakumar, T
Der Pharma Chemica 10 (10) (2018100-109
 
Inhibition of sialidase activity as a therapeutic approach
Glanz, Victor Yu; Myasoedova, Veronika A.; Grechko, Andrey V.; Orekhov, Alexander N.
Drug Design, Development and Therapy 12 (20183431-3437 doi
 
Synthesis, in vivo and in silico evaluation of novel 2,3-dihydroquinazolin-4(1H)-one derivatives as potential anticonvulsant agents
Kothayer, Hend; Ibrahim, Samy M.; Soltan, Moustafa K.; Rezq, Samar; Mahmoud, Shireen S.
Drug Development Research (2018doi
 
Selection of protein conformations for structure-based polypharmacology studies
Pinzi, Luca; Caporuscio, Fabiana; Rastelli, Giulio
Drug Discovery Today (2018doi
 
DESIGN, SYNTHESIS, CHARACTERIZATION AND  COMPUTATIONAL DOCKING STUDIES OF NOVEL SULFONAMIDE DERIVATIVES
Saleem, Hira; Maryam, Arooma; Bokhari, Saleem Ahmed; Ashiq, Ayesha; Rauf, Sadaf Abdul; Khalid, Rana Rehan; Qureshi, Fahim Ashraf; Siddiqi, Abdul Rauf
EXCLI Journal 17 (2018169-180 doi
 
Broadly neutralizing monoclonal antibodies against human adenovirus types 55, 14p, 7, and 11 generated with recombinant type 11 fiber knob
Tian, Xingui; Fan, Ye; Liu, Zhenwei; Zhang, Ling; Liao, Jiayi; Zhou, Zhichao; Li, Xiao; Liu, Tiantian; Liu, Wenkuan; Qiu, Hongling; Zhou, Rong
Emerging Microbes & Infections 7 (1) (2018206 doi
 
Structure-dependent activity of polybrominated diphenyl ethers and their hydroxylated metabolites on estrogen related receptor γ: in vitro and in silico study
Cao, Lin-Ying; Zheng, Ziye; Ren, Xiao-Min; Andersson, Patrik L.; Guo, Liang-Hong
Environmental Science & Technology (2018doi
 
Regulation on the toxicity of microcystin-LR target to protein phosphatase 1 by biotransformation pathway: effectiveness and mechanism
Zong, Wansong; Wang, Qian; Zhang, Shuhan; Teng, Yue; Du, Yonggang
Environmental Science and Pollution Research (2018doi
 
Probing the toxic mechanism of bisphenol A with acid phosphatase at the molecular level
Xu, Mengchen; Zhang, Rui; Song, Wei; Zong, Wansong; Liu, Rutao
Environmental Science and Pollution Research (2018doi
 
Insights into the effect and interaction mechanism of bisphenol S on lipids hydrolysis in sludge through multi-spectra, thermodynamics, and molecule docking analysis
Yang, Hang; Zhang, Li; Hou, Guangying; Liu, Chunguang
Environmental Science and Pollution Research (2018doi
 
Ion mobility-mass spectrometry analysis of diarylquinoline diastereomers: Drugs used for tuberculosis treatment
Domalain, Virginie; Hubert-Roux, Marie; Quéguiner, Laurence; Fouque, Dany J. D.; Arnoult, Eric; Speybrouck, David; Guillemont, Jérôme; Afonso, Carlos
European Journal of Mass Spectrometry (2018doi
 
Synthesis of novel deazapurine analogues bearing a 1H‐pyrazolo[3,4‐b]pyridin‐3(2H)‐one core and their biological activity
Supe, Linda; Ejaz, Abida; Mahmood, Abid; Hein, Martin; Iaroshenko, Viktor; Villinger, Alexander; Lecka, Joanna; Sevigny, Jean; Iqbal, Jamshed; Langer, Peter
European Journal of Organic Chemistry (2018doi
 
The use of molecular descriptors in the development of co-amorphous formulations
Meng-Lund, Helena; Kasten, Georgia; Jensen, Katrine Tarp; Poso, Antti; Pantsar, Tatu; Rades, Thomas; Rantanen, Jukka; Grohganz, Holger
European Journal of Pharmaceutical Sciences 119 (201831-38 doi
 
Evaluation of novel pyrrolopyrimidine derivatives as antiviral against gastroenteric viral infections
Mohamed, Mosaad S.; Sayed, Amira I.; Khedr, Mohammed A.; Nofal, Shahira; Soror, Sameh H.
European Journal of Pharmaceutical Sciences (2018doi
 
Critical comparison of shake-flask, potentiometric and chromatographic methods for lipophilicity evaluation (log Po/w) of neutral, acidic, basic, amphoteric, and zwitterionic drugs
Port, Adriana; Bordas, Magda; Enrech, Raquel; Pascual, Rosalia; Rosés, Martí; Ràfols, Clara; Subirats, Xavier; Bosch, Elisabeth
European Journal of Pharmaceutical Sciences (2018doi
 
Interspecies comparison of putative ligand binding sites of human, rat and mouse P-glycoprotein
Jain, Sankalp; Grandits, Melanie; Ecker, Gerhard F.
European Journal of Pharmaceutical Sciences (2018doi
 
Dual conformation of the ligand induces the partial agonistic activity of retinoid X receptor α (RXRα)
Miyashita, Yurina; Numoto, Nobutaka; Arulmozhiraja, Sundaram; Nakano, Shogo; Matsuo, Naoya; Shimizu, Kanade; Shibahara, Osamu; Fujihara, Michiko; Kakuta, Hiroki; Ito, Sohei; Ikura, Teikichi; Ito, Nobutoshi; Tokiwa, Hiroaki
FEBS Letters (2018doi
 
The flavonoid baicalin improves glucose metabolism by targeting the PH domain of AKT and activating AKT/GSK3β phosphorylation
Yang, Shengnan; Zhang, Yuan; Shen, Fukui; Ma, Xiaoyao; Zhang, Man; Hou, Yuanyuan; Bai, Gang
FEBS Letters (2018doi
 
SYNTHESIS, ANTIMICROBIAL AND α-GLUCOSIDASE INHIBITORY
Ahmad, Sakina; Nadeem, Humaira; Aun Muhammad, Syed; Naz, Shagufta; Imran, Muhammad; Saeed, Adil
Farmacia 66 (4) (2018708-717 doi
 
Inhibition of aldose reductase activity by Cannabis sativa chemotypes extracts with high content of cannabidiol or cannabigerol
Smeriglio, Antonella; Giofrè, Salvatore V.; Galati, Enza M.; Monforte, Maria T.; Cicero, Nicola; D'Angelo, Valeria; Grassi, Gianpaolo; Circosta, Clara
Fitoterapia (2018doi
 
Anti-inflammatory molecular mechanism of action of [small alpha]-Mangostin, the major xanthone from the pericarp of Garcinia mangostana; an in silico, in vitro and in vivo approach
Mohan, Syam; syam, suvitha; Abdelwahab, Siddig Ibrahim; Thangavel, Neelaveni
Food & Function (2018doi
 
Inhibition of flavonoid glycosides from Lu'an GuaPian tea on [small alpha]-glucosidase and [small alpha]-amylase: molecular docking and interaction mechanism
Hua, Fang; Zhou, Peng; Wu, Hao-Yue; Chu, Gang-Xiu; Xie, Zhong-Wen; Bao, Guan-Hu
Food & Function (2018doi
 
Triterpenoid Saponins from the Genus Camellia: structures, biological activities, molecular simulation for structure-activity relationship
Hou, Ruyan; Cui, Chuanjian; Zong, Jianfa; Sun, Yue; Zhang, Liang; Ho, Chi-Tang; Wan, Xiaochun
Food & Function (2018doi
 
Roasting process improves the hypoglycemic effect of large-leaf yellow tea infusion by enhancing levels of the epimerized catechins that inhibit α-glucosidase
Zhou, Jie; Zhang, Liang; Meng, Qilu; Wang, Yijun; Long, Piaopiao; Ho, Chi-Tang; Cui, Chuanjian; Cao, Luting; Li, Daxiang; Wan, Xiaochun
Food & Function (2018doi
 
Triterpenoid saponins from the genus Camellia: structures, biological activities, and molecular simulation for structure–activity relationship
Cui, Chuanjian; Zong, Jianfa; Sun, Yue; Zhang, Liang; Ho, Chi-Tang; Wan, Xiaochun; Hou, Ruyan
Food & Function 9 (6) (20183069-3091 doi
 
The major glucosinolate hydrolysis product in rocket (Eruca sativa L.), sativin, is 1,3-thiazepane-2-thione: Elucidation of structure, bioactivity, and stability compared to other rocket isothiocyanates
Fechner, Jana; Kaufmann, Martin; Herz, Corinna; Eisenschmidt, Daniela; Lamy, Evelyn; Kroh, Lothar W.; Hanschen, Franziska S.
Food Chemistry 261 (201857-65 doi
 
Characterization of binding interactions of anthraquinones and bovine β-lactoglobulin
Xu, Haoxie; Lu, Yuqin; Zhang, Tingting; Liu, Ke; Liu, Lizhong; He, Zhendan; Xu, Bingqi; Wu, Xuli
Food Chemistry (2018doi
 
Silencing of Chemosensory Protein Gene NlugCSP8 by RNAi Induces Declining Behavioral Responses of Nilaparvata lugens
Waris, Muhammad I.; Younas, Aneela; ul Qamar, Muhammad T.; Hao, Liu; Ameen, Asif; Ali, Saqib; Abdelnabby, Hazem Elewa; Zeng, Fang-Fang; Wang, Man-Qun
Frontiers in Physiology 9 (2018379
 
Delineation of the functional and structural properties of the glutathione transferase family from the plant pathogen Erwinia carotovora
Theoharaki, Christina; Chronopoulou, Evangelia; Vlachakis, Dimitrios; Ataya, Farid S.; Giannopoulos, Panagiotis; Maurikou, Sofia; Skopelitou, Katholiki; Papageorgiou, Anastassios C.; Labrou, Nikolaos E.
Functional & Integrative Genomics (2018doi
 
Pharmacological modulation of CXCR4 cooperates with BET bromodomain inhibition in diffuse large B-cell lymphoma
Recasens-Zorzo, Clara; Cardesa-Salzmann, Teresa; Petazzi, Paolo; Ros-Blanco, Laia; Esteve-Arenys, Anna; Clot, Guillem; Guerrero-Hernández, Martina; Rodríguez, Vanina; Soldini, Davide; Valera, Alexandra; Moros, Alexandra; Climent, Fina; González-Barca, Eva; Mercadal, Santiago; Arenillas, Leonor; Calvo, Xavier; Mate, José Luís; Gutiérrez-García, Gonzalo; Casanova, Isolda; Mangues, Ramón; Sanjuan-Pla, Alejandra; Bueno, Clara; Menéndez, Pablo; Martínez, Antonio; Colomer, Dolors; Estrada-Tejedor, Roger; Teixidó, Jordi; Campo, Elias; López-Guillermo, Armando; Borrell, José Ignacio; Colomo, Luis; Pérez-Galán, Patricia; Roué, Gaël
Haematologica (2018doi
 
Ensemble Prediction of Synergistic Drug Combinations Incorporating Biological, Chemical, Pharmacological and Network Knowledge
Ding, P.; Yin, R.; Luo, J.; Kwoh, C. K.
IEEE Journal of Biomedical and Health Informatics (20181-1 doi
 
Assessment of Drug Binding Potential of Pockets in the NS2B/NS3 Dengue Virus Protein
Amelia, F; Iryani; Sari, P Y; Parikesit, A A; Bakri, R; Toepak, E P; Tambunan, U S F
IOP Conference Series: Materials Science and Engineering 349 (1) (2018012021 doi
 
Molecular Docking Simulation of Neuraminidase Influenza A Subtype H1N1 with Potential Inhibitor of Disulfide Cyclic Peptide (DNY, NNY, LRL)
Putra, R P; Imaniastuti, R; Nasution, M A F; Kerami, Djati; Tambunan, U S F
IOP Conference Series: Materials Science and Engineering 349 (1) (2018012052 doi
 
Design of novel amyloid β aggregation inhibitors using QSAR, pharmacophore modeling, molecular docking and ADME prediction
Aswathy, Lilly; Jisha, Radhakrishnan S.; Masand, Vijay H.; Gajbhiye, Jayant M.; Shibi, Indira G.
In Silico Pharmacology 6 (1) (201812 doi
 
Molecular docking and ADME properties of bioactive molecules against human acid-beta-glucosidase enzyme, cause of Gaucher’s disease
Subramaniyan, Vijayakumar; Mathiyalagan, Sathiya; Praveenkumar, Arulmozhi; Srinivasan, Prabhu; Palani, Manogar; Ravichandran, Vinothkannan; Nallasamy, Parameswari
In Silico Pharmacology 6 (1) (20183 doi
 
In Vitro Anti-tumor Activity of Azulene Amide Derivatives
Wada, Toshiki; Maruyama, Ryota; Irie, Yuta; Hashimoto, Masashi; Wakabayashi, Hidetsugu; Okudaira, Noriyuki; Uesawa, Yoshihiro; Kagaya, Hajime; Sakagami, Hiroshi
In Vivo 32 (3) (2018479-486
 
Carcinogenic Pesticide Control via Hijacking Endosymbiosis; The Paradigm of DSB-A from Wolbachia pipientis for the Management of Otiorhynchus singularis
Kostaropoulos, Thomas; Papageorgiou, Louis; Tsaniras, Spyridon Champeris; Vlachakis, Dimitrios; Eliopoulos, Elias
In Vivo 32 (5) (20181051-1062 doi
 
LC–MS/MS-based chemometric analysis of phytochemical diversity in 13 Ficus spp. (Moraceae): Correlation to their in vitro antimicrobial and in silico quorum sensing inhibitory activities
Elhawary, Seham S.; Younis, Inas Y.; El Bishbishy, Mahitab H.; Khattab, Amira R.
Industrial Crops and Products 126 (2018261-271 doi
 
Successive and Specific Detection of Hg2+ and I– by a DNA@MOF Biosensor: Experimental and Simulation Studies
Hu, Pei-Pei; Liu, Ning; Wu, Ke-Yang; Zhai, Ling-Yan; Xie, Bao-Ping; Sun, Bin; Duan, Wen-Jun; Zhang, Wen-Hua; Chen, Jin-Xiang
Inorganic Chemistry (2018doi
 
Use of a Compact Tripodal Tris(bipyridine) Ligand to Stabilize a Single-Metal-Centered Chirality: Stereoselective Coordination of Iron(II) and Ruthenium(II) on a Semirigid Hexapeptide Macrocycle
Kobayashi, Yuka; Hoshino, Masaru; Kameda, Tomoshi; Kobayashi, Kazuya; Akaji, Kenichi; Inuki, Shinsuke; Ohno, Hiroaki; Oishi, Shinya
Inorganic Chemistry (2018doi
 
Synchronous sensing of three conserved sequences of Zika virus by a DNAs@MOF hybrid: Experimental and molecular simulation studies†
Xie, Bao-Ping; Qiu, Gui-Hua; Sun, Bin; Yang, Zifeng; Zhang, Wen-Hua; Chen, Jin-Xiang; Jiang, Zhi-Hong
Inorganic Chemistry Frontiers (2018doi
 
Insect venom phospholipases A1 and A2: Roles in the envenoming process and allergy
Perez-Riverol, Amilcar; Lasa, Alexis Musacchio; dos Santos-Pinto, José Roberto Aparecido; Palma, Mario Sergio
Insect Biochemistry and Molecular Biology (2018doi
 
Optimization of reverse chemical ecology method: false positive binding of Aenasius bambawalei odorant binding protein 1 caused by uncertain binding mechanism
Li, Q. L.; Yi, S. C.; Li, D. Z.; Nie, X. P.; Li, S. Q.; Wang, M. Q.; Zhou, A. M.
Insect Molecular Biology (2018doi
 
Chemosensory protein used as target for screening behaviourally active compounds in rice pest Cnaphalocrocis medinalis (Lepidoptera: Pyralidae)
Duan, Shuang-Gang; Li, Dong-Zhen; Wang, Man-Qun
Insect Molecular Biology (2018doi
 
Inhibition of anammox activity by phenol: Suppression effect, community analysis and mechanism simulation
Lyu, Liting; Zhang, Kuo; Li, Zijun; Ma, Yongguang; Chai, Tianyu; Pan, Yuan; Wang, Xiaoning; Li, Songlin; Zhu, Tong
International Biodeterioration & Biodegradation (2018doi
 
Transcriptional analysis and molecular dynamics simulations reveal the mechanism of toxic metals removal and efflux pumps in Lysinibacillus sphaericus OT4b.31
Shaw, Dario Rangel; Dussan, Jenny
International Biodeterioration & Biodegradation 127 (201846-61 doi
 
Combining bioinformatics, cheminformatics, functional genomics and whole organism approaches for identifying epigenetic drug targets in Schistosoma mansoni
Padalino, Gilda; Ferla, Salvatore; Brancale, Andrea; Chalmers, Iain W.; Hoffmann, Karl F.
International Journal for Parasitology: Drugs and Drug Resistance (2018doi
 
Combining bioinformatics, cheminformatics, functional genomics and whole organism approaches for identifying epigenetic drug targets in Schistosoma mansoni
Padalino, Gilda; Ferla, Salvatore; Brancale, Andrea; Chalmers, Iain W.; Hoffmann, Karl F.
International Journal for Parasitology: Drugs and Drug Resistance (2018doi
 
A chemosensory protein MsepCSP5 involved in chemoreception of oriental armyworm Mythimna separata
Younas, Aneela; Waris, Muhammad Irfan; Chang, Xiang-Qian; Shaaban, Muhammad; Abdelnabby, Hazem; Tahir ul Qamar, Muhammad; Wang, Man-Qun
International Journal of Biological Sciences 14 (20181935-1949 doi
 
SEARCHING OF FLAVONOID COMPOUNDS AS A NEW ANTIVIRAL  FOR SUDAN EBOLAVIRUS GLYCOPROTEIN USING IN SILICO  METHODS
Putra, Rendy Pramuda; Alkaff, Ahmad Hussein; Nasution, Mochammad Arfin Fardiansyah; Corona, Agustinus; Kantale, Borealis; Tambunan, Usman Sumo Friend
International Journal of GEOMATE 15 (201878-84 doi
 
Synthesis, Structural Elucidation, and Evaluation of Antimicrobial Activity of
Alkhafaji, Alaa; Muhi-Eldeen, Zuhair; Al-Kaissi, Elham; Al-Muhtaseb, Najah; Arafat, Tawfiq; Ghattas, Mohammad A
International Journal of Medical Research and Health Sciences 7 (5) (2018117-127
 
Susceptibility to serious skin and subcutaneous tissue disorders and skin tissue distribution of sodium-dependent glucose co-transporter type 2 (SGLT2) inhibitors
Sakaeda, Toshiyuki; Kobuchi, Shinji; Yoshioka, Ryosuke; Haruna, Mariko; Takahata, Noriko; Ito, Yukako; Sugano, Aki; Fukuzawa, Kazuki; Hayase, Toshiki; Hayakawa, Taro; Nakayama, Hideo; Takaoka, Yutaka; Tohkin, Masahiro
International Journal of Medical Sciences 15 (9) (2018937-943 doi
 
Insights into the Influence of Specific Splicing Events on the Structural Organization of LRRK2
Vlachakis, Dimitrios; Labrou, Nikolaos; Iliopoulos, Costas; Hardy, John; Lewis, Patrick; Rideout, Hardy; Trabzuni, Daniah
International Journal of Molecular Sciences 19 (9) (2018doi
 
Complementary Quantitative Structure–Activity Relationship Models for the Antitrypanosomal Activity of Sesquiterpene Lactones
Kimani, Njogu; Matasyoh, Josphat; Kaiser, Marcel; Nogueira, Mauro; Trossini, Gustavo; Schmidt, Thomas
International Journal of Molecular Sciences 19 (12) (2018doi
 
Structural Prediction of the Dimeric Form of the Mammalian Translocator Membrane Protein TSPO: A Key Target for Brain Diagnostics
Zeng, Juan; Guareschi, Riccardo; Damre, Mangesh; Cao, Ruyin; Kless, Achim; Neumaier, Bernd; Bauer, Andreas; Giorgetti, Alejandro; Carloni, Paolo; Rossetti, Giulia
International Journal of Molecular Sciences 19 (9) (2018doi
 
Specific Targeting of Plant and Apicomplexa Parasite Tubulin through Differential Screening Using In Silico and Assay-Based Approaches
Soleilhac, Emmanuelle; Brillet-Guéguen, Loraine; Roussel, Véronique; Prudent, Renaud; Touquet, Bastien; Dass, Sheena; Aci-Sèche, Samia; Kasam, Vinod; Barette, Caroline; Imberty, Anne; Breton, Vincent; Vantard, Marylin; Horvath, Dragos; Botté, Cyrille; Tardieux, Isabelle; Roy, Sylvaine; Maréchal, Eric; Lafanechère, Laurence
International Journal of Molecular Sciences 19 (10) (2018doi
 
Mycobacterium tuberculosis ClpC1 N-Terminal Domain Is Dispensable for Adaptor Protein-Dependent Allosteric Regulation
Marsee, Justin; Ridings, Amy; Yu, Tao; Miller, Justin
International Journal of Molecular Sciences 19 (11) (2018doi
 
Preparation of novel phospholipid-based sonocomplexes for improved intestinal permeability of rosuvastatin: in vitro characterization, dynamic simulation, Caco-2 cell line permeation and in vivo assessment studies
Abd-Elsalam, Wessam Hamdy; El-Helaly, Sara Nageeb; Ahmed, Mohammed Abdallah; Al-mahallawi, Abdulaziz Mohsen
International Journal of Pharmaceutics (2018doi
 
Design and development of microemulsion systems of a new antineoplaston A10 analog for enhanced intravenous antitumor activity: In vitro characterization, molecular docking, 125I-radiolabeling and in vivo biodistribution studies
Aboumanei, Mohamed H.; Abdelbary, Aly A.; Ibrahim, Ismail T.; Tadros, Mina I.; El-Kolaly, Mohamed T.
International Journal of Pharmaceutics (2018doi
 
Boosting Anti-Inflammatory Potency of Zafirlukast by Designed Polypharmacology
Schierle, Simone; Flauaus, Cathrin; Heitel, Pascal; Willems, Sabine; Schmidt, Jurema; Kaiser, Astrid; Weizel, Lilia; Goebel, Tamara; Kahnt, Astrid S.; Gerd Geisslinger, Gerd; Steinhilber, Dieter; Wurglics, Mario; Rovati, G. Enrico; Schmidtko, Achim; Proschak, Ewgenij; Merk, Daniel
J. Med. Chem. 61 (20185758-5764 doi
 
From proteomics to discovery of first-in-class ST2 inhibitors active in vivo
Ramadan, Abdulraouf M.; Daguindau, Etienne; Rech, Jason C.; Chinnaswamy, Krishnapriya; Zhang, Jilu; Hura, Greg L.; Griesenauer, Brad; Bolten, Zachary; Robida, Aaron; Larsen, Martha; Stuckey, Jeanne A.; Yang, Chao-Yie; Paczesny, Sophie
JCI Insight 3 (14) (2018doi
 
In Silico Comparison of Synthetic and Natural Molecules Bindings with Acetylcholinesterase Enzyme using Molecular Docking
Mesli, Fouzia; Bouchentouf, Salim; Ghomri, Amina; Missoum, Noureddine; Ghalem, Said
Journal of Advances in Molecular Biology 2 (3) (201817-26
 
Preparation and characterization of butachlor/(2-hydroxypropyl)-β-cyclodextrin inclusion complex: improve soil mobility and herbicidal activity and decrease fish toxicity
Geng, Qianqian; Xie, Jingchan; Wang, Xin; Cai, Mengling; Ma, Hui; Ni, Hanwen
Journal of Agricultural and Food Chemistry (2018doi
 
Enhanced 2-O-α-D-Glucopyranosyl-L-Ascorbic Acid Synthesis Through Iterative Saturation Mutagenesis of Acceptor Subsite Residues in Bacillus stearothermophilus NO2 Cyclodextrin Glycosyltransferase
Tao, Xiumei; Wang, Tian; Su, Lingqia; Wu, Jing
Journal of Agricultural and Food Chemistry (2018doi
 
Structure-Based Virtual Screening, Compound Synthesis, and Bioassay for the Design of Chitinase Inhibitors
Dong, Yawen; Jiang, Xi; Liu, Tian; Ling, Yun; Yang, Qing; Zhang, Li; He, Xiongkui
Journal of Agricultural and Food Chemistry (2018doi
 
QSAR, Molecular Docking and Dynamics Studies of Quinazoline  Derivatives as Inhibitor of Phosphatidylinositol 3-Kinase
Arba, Muhammad; Ruslin; Kalsum, Waode Umi; Alroem, Armid; Muzakkar, Muhammad Zakir; Usman, Ida; Tjahjono, Daryono Hadi
Journal of Applied Pharmaceutical Science 8 (5) (20181-9 doi
 
Design, synthesis, and biological evaluation of 2-(4-(methylsulfonyl) phenyl) indole derivatives with promising COX-2 inhibitory activity
Shaker, Ahmed M M; Abdelall, Eman K A; Abdellatif , Khaled R A; Abdel-Rahman, Hamdy M
Journal of Applied Pharmaceutical Science 8 (11) (20181-8 doi
 
Synthesis, In Vitro Antiproliferative Evaluation and Molecular  Docking of New tetrazole-chalcone and tetrazole-pyrazoline Hybrids
Abd ElMonaem, Heidi S; Abdel-Aziz, Naglaa I; Morsy, Mohammad A; Badria, Farid A; ElSenduny, Fardous; El-Ashmawy, Mahmoud B; Moustafa, Mohamed A
Journal of Applied Pharmaceutical Science 8 (5) (201875-87 doi
 
Molecular modeling of 4-fluoropyrrolidine-2-carbonitrile and  octahydrocyclopenta[b]pyrrole-2-carbonitrile as a dipeptidyl  peptidase IV (DPP4) inhibitor
Arba, Muhammad; Ruslin, Ruslin; Illiyyin Akib, Nur; Yamin, Yamin; Ombe, Sabarudin; Jessi, Jessi; Zakir Muzakkar, Muhammad; Hadi Tjahjono, Daryono
Journal of Applied Pharmaceutical Science 8 (20181-7 doi
 
Characterizing the noncovalent binding behavior of tartrazine to lysozyme: A combined spectroscopic and computational analysis
Chen, Xue; Qin, Pengfei; Zheng, Xiuwen; Hu, Zunfu; Zong, Wansong; Zhang, Dongsheng; Yang, Baochan
Journal of Biochemical and Molecular Toxicology 0 (0) (2018e22258 doi
 
A study on the interaction between cadmium and α-chymotrypsin and the underlying mechanisms
Wang, Jing; Zheng, Xiaolin; Wang, Weichao; Guo, Hongli; Liu, Rutao; Zong, Wansong
Journal of Biochemical and Molecular Toxicology 0 (0) (2018e22248 doi
 
Structural analyses of Arabidopsis thaliana legumain γ reveal the differential recognition and processing of proteolysis and ligation substrates
Zauner, Florian B.; Elsasser, Brigitta; Dall, Elfriede; Cabrele, Chiara; Brandstetter, Hans
Journal of Biological Chemistry (2018doi
 
Influenza A virus nucleoprotein is acetylated by histone acetyltransferases, PCAF and GCN5
Hatakeyama, Dai; Shoji, Masaki; Yamayoshi, Seiya; Yoh, Rina; Ohmi, Naho; Takenaka, Shiori; Saitoh, Ayaka; Arakaki, Yumie; Masuda, Aki; Komatsu, Tsugunori; Nagano, Rina; Nakano, Masahiro; Noda, Takeshi; Kawaoka, Yoshihiro; Kuzuhara, Takashi
Journal of Biological Chemistry (2018doi
 
A combined computational and experimental approach reveals the structure of a C/EBPβ:Spi-1 interaction required for IL1B gene transcription
Pulugulla, Sree H.; Workman, Riley; Rutter, Nathan W.; Yang, Zhiyong; Adamik, Juraj; Lupish, Brian; Macar, David A.; el Abdouni, Samir; Esposito, Emilio Xavier; Galson, Deborah L.; Camacho, Carlos J.; Madura, Jeffry D.; Auron, Philip E.
Journal of Biological Chemistry (2018doi
 
Receptor-interacting Ser/Thr kinase 1 (RIPK1) and myosin IIA–dependent ceramidosomes form membrane pores that mediate blebbing and necroptosis
Nganga, Rose; Oleinik, Natalia; Kim, Jisun; Panneer Selvam, Shanmugam; De Palma, Ryan; Johnson, Kristen A.; Parikh, Rasesh Y.; Gangaraju, Vamsi; Peterson, Yuri; Dany, Mohammed; Stahelin, Robert V.; Voelkel-Johnson, Christina; Szulc, Zdzislaw M.; Bieberich, Erhard; Ogretmen, Besim
Journal of Biological Chemistry (2018doi
 
A combined computational and experimental approach reveals the structure of a C/EBPβ:Spi-1 interaction required for IL1B gene transcription
Pulugulla, Sree H.; Workman, Riley; Rutter, Nathan W.; Yang, Zhiyong; Adamik, Juraj; Lupish, Brian; Macar, David A.; el Abdouni, Samir; Esposito, Emilio Xavier; Galson, Deborah L.; Camacho, Carlos J.; Madura, Jeffry D.; Auron, Philip E.
Journal of Biological Chemistry (2018doi
 
The rational design of affinity-attenuated OmCI for the purification of complement C5
Macpherson, Alex; Liu, Xiaofeng; Dedi, Neesha; Kennedy, Jeffery; Carrington, Bruce; Durrant, Oliver; Heywood, Sam; van den Elsen, Jean; Lawson, Alastair D. G.
Journal of Biological Chemistry 293 (36) (201814112-14121 doi
 
Molecular dynamics simulations reveal structural insights into inhibitor binding modes and mechanism of casein kinase II inhibitors
Ul-Haq, Zaheer; Ashraf, Sajda; Bkhaitan, Majdi M.
Journal of Biomolecular Structure and Dynamics (20181-32 doi
 
A novel NIR fluorescent probe for monitoring COX-2 in inflammation and tumor
Zhang, Qi; Han, Zhihao; Tao, Ji; Zhang, Wancun; Li, Ping; Tang, Liping; Gu, Yueqing
Journal of Biophotonics (2018doi
 
EGCG protects cardiomyocytes against hypoxia-reperfusion injury via inhibiting OMA1 activation
Nan, Jinliang; Nan, Cunjin; Ye, Jian; Qian, Lu; Geng, Ya; Xing, Dawei; Rahman, Muhammad Saif Ur; Huang, Mingyuan
Journal of Cell Science (2018doi
 
In silico evidence of direct interaction between statins and β-amyloid
Shakour, Neda; Bianconi, Vanessa; Pirro, Matteo; Barreto, George E.; Hadizadeh, Farzin; Sahebkar, Amirhossein
Journal of Cellular Biochemistry (2018doi
 
Synthesis and DNase I inhibitory properties of some 4-thiazolidinone derivatives
Kolarević, Ana; Ilić, Budimir S.; Kocić, Gordana; Džambaski, Zdravko; Šmelcerović, Andrija; Bondžić, Bojan P.
Journal of Cellular Biochemistry (2018doi
 
Benzimidazoles as novel deoxyribonuclease I inhibitors
Kolarević, Ana; Ilić, Budimir S.; Anastassova, Neda; Mavrova, Anelia Ts; Yancheva, Denitsa; Kocić, Gordana; Šmelcerović, Andrija
Journal of Cellular Biochemistry (2018doi
 
Identification and validation of l-asparaginase as a potential metabolic target against Mycobacterium tuberculosis
Kataria, Arti; Singh, Jasdeep; Kundu, Bishwajit
Journal of Cellular Biochemistry (2018doi
 
Distinctive Inhibition of Alkaline Phosphatase Isozymes by thiazol-2-ylidene-Benzamide Derivatives: Functional insights into their Anticancer Role
Ejaz, Syeda Abida; Saeed, Aamer; Shah, Syed Jawad Ali; Hameed, Abdul; Lecka, Joanna; Sévigny, Jean; Iqbal, Jamshed
Journal of Cellular Biochemistry (2018doi
 
Effects of interleukin-17A in nucleus pulposus cells and its small-molecule inhibitors for intervertebral disc disease
Suyama, Kaori; Sakai, Daisuke; Hirayama, Noriaki; Nakamura, Yoshihiko; Matsushita, Erika; Terayama, Hayato; Qu, Ning; Tanaka, Osamu; Sakabe, Kou; Watanabe, Masahiko
Journal of Cellular and Molecular Medicine (2018doi
 
Biomolecules Come Alive: A Computer-Based Laboratory Experiment for Chemistry Students
Haworth, Naomi L.; Martin, Lisandra L.
Journal of Chemical Education (2018doi
 
Synthesis, crystal structure and biological evaluation of novel 2-phenylthiazole derivatives as butyrylcholinesterase inhibitors
Shi, Da-Hua; Ma, Xiao-Dong; Liu, Yu-Wei; Min, Wei; Yin, Fu-Jun; Tang, Zong-Ming; Song, Meng-Qiu; Lu, Chen; Song, Xiao-Kai; Liu, Wei-Wei; Dong, Tong
Journal of Chemical Research 42 (7) (2018366-370 doi
 
Description of Potential Energy Surfaces of Molecules Using FFLUX Machine Learning Models
Hughes, Zak E.; Thacker, Joseph C. R.; Wilson, Alex L.; Popelier, Paul L. A.
Journal of Chemical Theory and Computation (2018doi
 
Theoretical Study of Protein–Ligand Interactions Using the Molecules-in-Molecules Fragmentation-Based Method
Thapa, Bishnu; Beckett, Daniel; Erickson, Jon; Raghavachari, Krishnan
Journal of Chemical Theory and Computation (2018doi
 
ProPOSE: Direct exhaustive protein-protein docking with side chain flexibility
Hogues, Hervé; Gaudreault, Francis; Corbeil, Christopher R.; Deprez, Christophe; Sulea, Traian; Purisima, Enrico O.
Journal of Chemical Theory and Computation (2018doi
 
Investigating the Impact of Aromatic Ring Substitutions on Selectivity for a Multimodal Anion Exchange Prototype Library
Robinson, Julie; Snyder, Mark A.; Belisle, Chris; Liao, Jia-li; Chen, Hong; He, Xuemei; Xu, Yueping; Cramer, Steven M.
Journal of Chromatography A (2018doi
 
Magnetic molecularly imprinted polymer nanoparticles for simultaneous extraction and determination of 6-mercaptopurine and its active metabolite thioguanine in human plasma
Attallah, Olivia A.; Al-Ghobashy, Medhat A.; Ayoub, Ahmed Taha; Nebsen, Marianne
Journal of Chromatography A (2018doi
 
QSRR modeling for the chromatographic retention behavior of some β-lactam antibiotics using forward and firefly variable selection algorithms coupled with multiple linear regression
Fouad, Marwa A.; Tolba, Enas H.; El-Shal, Manal A.; El Kerdawy, Ahmed M.
Journal of Chromatography A (2018doi
 
Structure-Based Design and Application of a Nucleotide Coenzyme Mimetic Ligand: Application to the Affinity Purification of Nucleotide Dependent Enzymes
Marinou, Marigianna; Platis, Dimitrios; Ataya, Farid S.; Chronopoulou, Evangelia; Vlachakis, Dimitrios; Labrou, Nikolaos E.
Journal of Chromatography A (2018doi
 
Microdialysis combined with RRLC–MS/MS for the pharmacokinetics of two major alkaloids of Bi qi capsule and the potential roles of P-gp and BCRP on their penetration
Ren, Tiankun; Li, Menglin; Zheng, Hao; Liu, Wenwei; Zhang, Jinlan
Journal of Chromatography B (2018doi
 
Improving the Accuracy of Protein-Ligand Binding Mode Prediction Using a Molecular Dynamics-Based Pocket Generation Approach
Araki, Mitsugu; Iwata, Hiroaki; Ma, Biao; Fujita, Atsuto; Terayama, Kei; Sagae, Yukari; Ono, Fumie; Tsuda, Koji; Kamiya, Narutoshi; Okuno, Yasushi
Journal of Computational Chemistry 39 (32) (20182679-2689 doi
 
Molecular docking of 11β-HSD1 with (1,2,4-triazole derivatives)
L.Mostfaoui, L; Merad, M; Ghalem, S; Benmiloud, K
Journal of Computational Chemistry & Molecular Modelling 2 (20181-7 doi
 
Anticancer evaluation and molecular modeling of multi-targeted kinase inhibitors based pyrido[2,3-d]pyrimidine scaffold
Elzahabi, Heba S. A.; Nossier, Eman S.; Khalifa, Nagy M.; Alasfoury, Rania A.; El-Manawaty, May A.
Journal of Enzyme Inhibition and Medicinal Chemistry 33 (1) (2018546-557 doi
 
Hepatoprotective Potential of Standardized Ficus Species in Intrahepatic Cholestasis Rat Model: Involvement of Nuclear Factor-κB, and Farnesoid X Receptor Signaling Pathways
El-hawary, Seham S.; Ali, Zeinab Y.; Younis, Inas Y.
Journal of Ethnopharmacology (2018doi
 
Neuritogenic effect of sea cucumber glucocerebrosides on NGF-induced PC12 cells via activation of the TrkA/CREB/BDNF signalling pathway
Wang, Xiaoxu; Cong, Peixu; Liu, Yanjun; Tao, Suyuan; Chen, Qinsheng; Wang, Jingfeng; Xu, Jie; Xue, Changhu
Journal of Functional Foods 46 (2018175-184 doi
 
A pivotal peptide (Val-Ser-Glu-Glu) from duck egg white promotes calcium uptake and structure-activity relationship study
Hou, Tao; Lu, Yulin; Guo, Danjun; Liu, Weiwei; Shi, Wen; He, Hui
Journal of Functional Foods 48 (2018448-456 doi
 
Prenylflavonoids sanggenon C and kuwanon G from mulberry (Morus alba L.) as potent broad-spectrum bacterial β-glucuronidase inhibitors: Biological evaluation and molecular docking studies
Wei, Bin; Yang, Wei; Yan, Zhi-Xiang; Zhang, Qing-Wen; Yan, Ru
Journal of Functional Foods 48 (2018210-219 doi
 
CALIX[4]ARENE UREA DERIVATIVES: THE PATHWAY FROM FUNDAMENTAL STUDIES TO THE SELECTIVE REMOVAL OF FLUORIDES AND PHOSPHATES FROM WATER
de Namor, Angela F. Danil; Hamdan, Weam Abou; Webb, Oliver; Bance-Soualhi, Rachida; Howlin, Brendan; Al Hakawati, Nawal
Journal of Hazardous Materials (2018doi
 
Effects of secondary carbon supplement on biofilm mediated biodegradation of naphthalene by mutated naphthalene 1, 2-dioxygenase encoded by Pseudomonas putida strain KD9
Dutta, Kunal; Shitiokov, Sergey; Khalifa, Ibrahim; Mal, Arpan; Moulik, Satya Priya; Panda, Amiya Kumar; Ghosh, Chandradipa
Journal of Hazardous Materials (2018doi
 
Design, Synthesis, Molecular Modeling Study, and Antimicrobial Activity of Some Novel Pyrano[2,3-b]pyridine and Pyrrolo[2,3-b]pyrano[2.3-d]pyridine Derivatives
Elkanzi, Nadia A. A.; Bakr, Rania B.; Ghoneim, Amira A.
Journal of Heterocyclic Chemistry (2018doi
 
Convenient Synthesis of Some Novel Pyridazinone-Bearing Triazole Moieties
El Rayes, Samir Mohamed; Ali, Ibrahim A. I.; Fathalla, Walid
Journal of Heterocyclic Chemistry (2018doi
 
Synthesis, Biological Evaluation, and Molecular Docking Studies of Novel Pyrazolo[3,4-d]pyrimidines as Potential Telomerase Inhibitors
Kosbar, Tamer R.; Abou-Zeid, Laila; Sofan, Mamdouh A.
Journal of Heterocyclic Chemistry (2018doi
 
Synthesis, Molecular Docking, and Biological Evaluation of Some Novel Bis-heterocyclic Compounds Based N,N′-([1,1′-biphenyl]-4,4′-diyl)bis(2-cyanoacetamide) as Potential Anticancer Agents
Metwally, Nadia Hanafy; Abdelrazek, Fathy Mohamed; Eldaly, Salwa Magdy
Journal of Heterocyclic Chemistry (2018doi
 
Design, Synthesis, and Docking Studies of Novel Dimethyl Triazene Incorporated Thiazolyl Pyrazolines for Anticancer Activity
Ravula, Parameshwar; Vamaraju Harinadha, Babu; Paturi, Manichandrika; Bodige, Srinu; Gulipalli Kali, Charan; Narendra Sharath Chandra, J. N.
Journal of Heterocyclic Chemistry 0 (0) (2018doi
 
Design and Synthesis of Imidazo[1,2‐a]pyridines with Carboxamide Group Substitution and In silico Evaluation of their Interaction with a LuxR‐type Quorum Sensing Receptor
Reynoso Lara Juan, Emmanuel; Salgado‐Zamora, Héctor; Bazin, Marc‐Antoine; Campos‐Aldrete María, Elena; Marchand, Pascal
Journal of Heterocyclic Chemistry (2018doi
 
Engineering a self-sufficient Mycobacterium tuberculosis CYP130 by gene fusion with the reductase-domain of CYP102A1 from Bacillus megaterium
Ortega Ugalde, Sandra; Luirink, Rosa A.; Geerke, Daan P.; Vermeulen, Nico P. E.; Bitter, Wilbert; Commandeur, Jan N. M.
Journal of Inorganic Biochemistry 180 (201847-53 doi
 
Antioxidant activity and apoptotic induction as mechanisms of action of Withania somnifera (Ashwagandha) against a hepatocellular carcinoma cell line
Wafaa, Ahmed; Dina, Mofed; Abdel-Rahman, Zekri; Nasr, El-Sayed; Mohamed, Rahouma; Salwa, Sabet
Journal of International Medical Research (2018doi
 
Radioiodination and bioevaluation of rolipram as a tracer for brain imaging: In silico study, molecular modeling and gamma scintigraphy
Sanad, M. H.; Farag, A. B.; Salama, Dina H.
Journal of Labelled Compounds and Radiopharmaceuticals (2018n/a-n/a doi
 
Spectroscopic and molecular docking studies of the binding of the angiotensin II receptor blockers (ARBs) azilsartan, eprosartan and olmesartan to bovine serum albumin
Alanazi, Amer M.; Abdelhameed, Ali S.; Bakheit, Ahmed H.; Hassan, Eman S. G.; Almutairi, Maha S.; Darwish, Hany W.; Attia, Mohamed I.
Journal of Luminescence (2018doi
 
APOBEC3B Nuclear Localization Requires two Distinct N-Terminal Domain Surfaces
Salamango, Daniel J.; McCann, Jennifer L.; Demir, Özlem; Brown, William L.; Amaro, Rommie E.; Harris, Reuben S.
Journal of Molecular Biology (2018doi
 
Targeting isoprenoid biosynthesis pathway in Staphylococcus lugdunensis: Comparative docking and simulation studies of conventional and allosteric sites
Parvaiz, Nousheen; Abbasi, Sumra Wajid; Uddin, Reaz; Azam, Syed Sikander
Journal of Molecular Liquids 269 (2018426-440 doi
 
Molecular interactions of AL3818 (anlotinib) to human serum albumin as revealed by spectroscopic and molecular docking studies
Abdelhameed, Ali S.; Bakheit, Ahmed H.; AlRabiah, Haitham K.; Hassan, Fahad M. Eman S. G.; Almutairi, Fahad M.
Journal of Molecular Liquids (2018doi
 
Probing the binding of lomefloxacin to a calf thymus DNA-histone H1 complex by multi-spectroscopic and molecular modeling techniques
Sohrabi, Tahmineh; Hosseinzadeh, Maral; Beigoli, Sima; Saberi, Mohammad Reza; Chamani, Jamshidkhan
Journal of Molecular Liquids 256 (2018127-138 doi
 
Novel ionic liquids incorporated pyridazinone-vanillyl motifs: Synthesis, characterization, pharmacological survey and molecular docking
Elshaarawy, Reda F. M.; Soliman, Mohamed H. A.; Zein, Mohamed A. E.; Kheiralla, Zeinab H.; Abd El Bari, Douaa A.
Journal of Molecular Liquids (2018doi
 
In silico assessment of new progesterone receptor inhibitors using molecular dynamics: a new insight into breast cancer treatment
Zarezade, Vahid; Abolghasemi, Marzie; Rahim, Fakher; Veisi, Ali; Behbahani, Mohammad
Journal of Molecular Modeling 24 (12) (2018337 doi
 
Characterization of the interactions between coumarin-derivatives and acetylcholinesterase: Examination by NMR and docking simulations
Tanoli, Nazish U.; Tanoli, Sheraz A. K.; Ferreira, Antonio G.; Mehmood, Mazhar; Gul, Sana; Monteiro, Julia L.; Vieira, Lucas C. C.; Venâncio, Tiago; Correa, Arlene G.; Ul-Haq, Zaheer
Journal of Molecular Modeling 24 (8) (2018207 doi
 
Electrostatic recognition in substrate binding to serine proteases
Waldner Birgit, J.; Kraml, Johannes; Kahler, Ursula; Spinn, Alexander; Schauperl, Michael; Podewitz, Maren; Fuchs Julian, E.; Cruciani, Gabriele; Liedl Klaus, R.
Journal of Molecular Recognition (2018doi
 
Interactions of three bisphenol analogues with hemoglobin investigated by spectroscopy and molecular docking
Zhang, Xun; Zhang, Rui; Zong, Wansong; Liu, Rutao
Journal of Molecular Recognition (2018doi
 
The binding interaction between cadmium‐based, aqueous‐phase quantum dots with Candida rugosa lipase
Zhao, Lining; Hu, Shimeng; Meng, Qiwei; Xu, Mengchen; Zhang, Hao; Liu, Rutao
Journal of Molecular Recognition (2018doi
 
Complex Structures of Monoglucosylrutin with ent-Gallocatechin-3-O-gallate and Epigallocatechin-3-O-gallate in Aqueous Solutions and the Mechanism of Color Change Induced by Complexation
Ujihara, Tomomi; Hayashi, Nobuyuki
Journal of Natural Products (2018doi
 
Rogersonins A and B, Imidazolone N-Oxide-Incorporating Indole Alkaloids from a verG Disruption Mutant of Clonostachys rogersoniana
Zhu, Shuaiming; Ren, Fengxia; Guo, Zhe; Liu, Jianghua; Liu, Xingzhong; Liu, Gang; Che, Yongsheng
Journal of Natural Products (2018doi
 
Terpenoids from Euphorbia pedroi as Multidrug-Resistance Reversers
Ferreira, Ricardo J.; Kincses, Annamária; Gajdács, Márió; Spengler, Gabriella; dos Santos, Daniel J. V. A.; Molnár, Joseph; Ferreira, Maria-José U.
Journal of Natural Products (2018doi
 
Study on the Preparation and Antileukemic Activity of New Lipophilic 1-β-D-arabinofuranosylcytosine Derivatives
Chu, Yanyan; Tian, Zhenhua; Hou, Yingwei; Li, Wenbao
Journal of Ocean University of China 17 (2) (2018385-391 doi
 
Ascidiacyclamides containing oxazoline and thiazole motifs assume square conformations and show high cytotoxicity
Asano, Akiko; Yamada, Takeshi; Taniguchi, Taizo; Sasaki, Masahiro; Yoza, Kenji; Doi, Mitsunobu
Journal of Peptide Science (2018doi
 
The stereodynamics of macrocyclic succinimide‐thioethers
Lenz, Stefan; Horx, Philip; Geyer, Armin
Journal of Peptide Science (2018e3075 doi
 
Application of salting-out thin layer chromatography in computational prediction of minimum inhibitory concentration and blood-brain barrier penetration of some selected fluoroquinolones
Rageh, Azza H.; Atia, Noha N.; Abdel-Rahman, Hamdy M.
Journal of Pharmaceutical and Biomedical Analysis (2018doi
 
Fluorometric detection of protein-ligand engagement: The case of phosphodiesterase5
Di Rocco, Giulia; Martinelli, Ilaria; Pacifico, Salvatore; Guerrini, Remo; Cichero, Elena; Fossa, Paola; Franchini, Silvia; Cardarelli, Silvia; Giorgi, Mauro; Sola, Marco; Ponterini, Glauco
Journal of Pharmaceutical and Biomedical Analysis 149 (2018335-342
 
Multi-Analytical Strategy for Unassigned Peaks Using Physical/Mathematical Separation, Fragmental Rules and Retention Index Prediction: An Example of Sesquiterpene Metabolites Characterization in Cyperus rotundus
He, Min; Yan, Pan; Yang, Zhiyu; Ye, Yin; Cao, Dongsheng; Hong, Liang; Yang, Tianbiao; Pei, Rui
Journal of Pharmaceutical and Biomedical Analysis (2018doi
 
Tyrosine 450 in the Voltage- and Calcium-Gated Potassium Channel of Large Conductance Channel Pore-Forming (slo1) Subunit Mediates Cholesterol Protection against Alcohol-Induced Constriction of Cerebral Arteries
North, Kelsey; Bisen, Shivantika; Dopico, Alex M.; Bukiya, Anna N.
Journal of Pharmacology and Experimental Therapeutics 367 (2) (2018234 doi
 
Potential deoxycytidine kinase inhibitory activity of amaryllidaceae alkaloids: An in silico approach
Yousef, Bashir; Dirar, Amina; Elbadawi, Mohamed; Awadalla, Mohamed; Mohamed, Magdi
Journal of Pharmacy And Bioallied Sciences 10 (3) (2018137-143 doi
 
Synthesis, theoretical, spectroscopic and electrochemical DNA binding investigations of 1, 3, 4-thiadiazole derivatives of ibuprofen and ciprofloxacin: Cancer cell line studies
Farooqi, Shahid Iqbal; Arshad, Nasima; Channar, Pervaiz Ali; Perveen, Fouzia; Saeed, Aamer; Larik, Fayaz Ali; Javeed, Aneela
Journal of Photochemistry and Photobiology B: Biology 189 (2018104-118
 
Regio- and stereoselective synthesis of new spirooxindoles via 1,3-dipolar cycloaddition reaction: Anticancer and molecular docking studies
Lotfy, Gehad; El Ashry, El Sayed H.; Said, Mohamed M.; El Tamany, El Sayed; Abdel Aziz, Yasmine M.; Al-Dhfyan, Abdullah; Al-Majid, Abdullah M.; Barakat, Assem
Journal of Photochemistry and Photobiology B: Biology 180 (201898-108 doi
 
Regio- and stereoselective synthesis of new spirooxindoles via 1,3-dipolar cycloaddition reaction: Anticancer and molecular docking studies
Lotfy, Gehad; El Ashry, El Sayed H.; Said, Mohamed M.; El Tamany, El Sayed; Abdel Aziz, Yasmine M.; Al-Dhfyan, Abdullah; Al-Majid, Abdullah M.; Barakat, Assem
Journal of Photochemistry and Photobiology B: Biology (2018doi
 
Species-Wide Genome Mining of Pseudomonas putida for Potential  Secondary Metabolites and Drug-Like Natural Products Characterization
Aiman, Sara; Shehroz, Muhammad; Munir, Mehwish; Gul, Sahib; Shah, Mohibullah; Khan, Asifullah
Journal of Proteomics and Bioinformatics 11 (1) (20181-7 doi
 
Structure elucidation, DNA binding, DFT, molecular docking and cytotoxic activity studies on novel single crystal (E)-1-(2-fluorobenzylidene)thiosemicarbazide
Arshad, Nasima; Ali Channar, Pervaiz; Saeed, Aamer; Farooqi, Shahid Iqbal; Javeed, Aneela; Ali Larik, Fayaz; Ahmad Abbasi, Waqar; Flörke, Ulrich
Journal of Saudi Chemical Society (2018doi
 
Impact of Intracellular Ionic Strength on Dimer Binding in the NF-kB Inducing Kinase
Jones, Michael R.; Yue, Joshua; Wilson, Angela K.
Journal of Structural Biology (2018doi
 
Insights on the molecular mechanism of anti-inflammatory effect of formula from Islamic traditional medicine: An in-silico study
Elgazar, Abdullah A.; Knany, Hamada Ramadan; Ali, Mohammed Soliman
Journal of Traditional and Complementary Medicine (2018doi
 
Peptide vaccine against chikungunya virus: immuno-informatics combined with molecular docking approach
Tahir ul Qamar, Muhammad; Bari, Amna; Adeel, Muhammad Muzammal; Maryam, Arooma; Ashfaq, Usman Ali; Du, Xiaoyong; Muneer, Iqra; Ahmad, Hafiz Ishfaq; Wang, Jia
Journal of Translational Medicine 16 (1) (2018298 doi
 
Engineering of the Hepatitis C Virus Helicase for Enhanced Seroreactivity
Marohnic, Christopher C.; Birkenmeyer, Larry G.; Bogdan, M. Felicia; Frias, Edwin C.; Otis, Kathy S.; Palafox, Mary Ann P.; McSherry, Troy D.; Gregory, Svetoslava D.; Zhao, Cheng; Gutierrez, Robin A.; Prostko, John C.; Muerhoff, A. Scott
Journal of Virological Methods (2018doi
 
Developing and evaluating inhibitors against the RNase H active site of HIV-1 RT
Boyer, Paul L.; Smith, Steven J.; Zhao, Xue Zhi; Das, Kalyan; Gruber, Kevin; Arnold, Eddy; Burke, Terrence R.; Hughes, Stephen H.
Journal of Virology (2018doi
 
Splicing-Dependent Subcellular Targeting of Borna Disease Virus Nucleoprotein Isoforms
Kojima, Shohei; Sato, Ryo; Yanai, Mako; Komatsu, Yumiko; Horie, Masayuki; Igarashi, Manabu; Tomonaga, Keizo
Journal of Virology (2018doi
 
Targeting Semaphorin 3C in Prostate Cancer with Small Molecules
Lee, Chung C. W.; Munuganti, Ravi Shashi Nayana; Peacock, James W.; Dalal, Kush; Jiao, Ivy Z. F.; Shepherd, Ashley; Liu, Liangliang; Tam, Kevin J.; Sedgwick, Colin G.; Bhasin, Satyam; Lee, Kevin C. K.; Gooding, Luke; Vanderkruk, Benjamin; Tombe, Tabitha; Gong, Yifan; Gleave, Martin E.; Cherkasov, Artem; Ong, Christopher J.
Journal of the Endocrine Society (2018doi
 
Computational explorations to gain insight into the structural features of TNF-α receptor I inhibitors
Sharifi, Mehdi; Alizadeh, Ali Akbar; Hamzeh-Mivehroud, Maryam; Dastmalchi, Siavoush
Journal of the Iranian Chemical Society (2018doi
 
Structural transition of lactoferrin upon interaction with estradiol as revealed by spectroscopic techniques: a molten globule state investigation
Moastajabodave, Zeinab; Beigoli, Sima; Sharifi Rad, Atena; Saberi, Mohammad Reza; Chamani, Jamshidkhan
Journal of the Iranian Chemical Society (2018doi
 
Charting the Bromodomain BRD4: Towards the Identification of Novel Inhibitors with Molecular Similarity and Receptor Mapping
Prieto-Martinez, Fernando D; Medina-Franco, Jose L
Letters in Drug Design & Discovery 15 (9) (20181002-1011 doi
 
2-Indolinone Derivatives as Potent Urease Inhibitors
Momin, Khan; Muhammad, Yousaf; Abdul, Wadood; Zahid, Hussain; Muhammad, Naeem; Khair, Zaman; Sana, Shah; Khalid Mohammed Khan & Shahnaz, Perveen
Letters in Drug Design & Discovery 15 (8) (2018814-821 doi
 
Structure-Based Hybridization, Microwave Prompted Synthesis and Biological Evaluation of Novel 4-(2-Fluoro-4-Nitrophenyl)morpholine Derivatives
Yildiz Uygun, Cebeci; Neslihan, Demirbas; Serap Basoglu, Ozdemir; Hacer, Bayrak; Ahmet, Demirbas; Fatma Aksakal & Sengul Alpay, Karaoglu
Letters in Organic Chemistry 15 (11) (2018940-959 doi
 
Tilianin mediates neuroprotection against ischemic injury by attenuating CaMKII-dependent mitochondrion-mediated apoptosis and MAPK/NF-κB signaling
Jiang, Hailun; Fang, Jiansong; Xing, Jianguo; Wang, Linlin; Wang, Qian; Wang, Yu; Li, Zhuorong; Liu, Rui
Life Sciences (2018doi
 
Molecular modeling studies of coruscanone (A) core nucleus as potential antifungal agents
Khan, Haroon; Sabbah, Dima A.; Zafar, Muhammad; Mubarak, Mohammad S.
Life Sciences (2018doi
 
Comparative molecular docking studies of EGCG  with SHaPrP
Pagadala, Nataraj Sekhar; Perez-Pineiro, Rolando; Bjorndahl, Trent C; Wishart, David S
MOJ Drug Design Development & Therapy 2 (2018186-189 doi
 
Strain-transcending neutralization of malaria parasite by antibodies against Plasmodium falciparum enolase
Dutta, Sneha; Tewari, Aneesha; Balaji, Chinthapalli; Verma, Reena; Moitra, Anasuya; Yadav, Mamta; Agrawal, Prakhar; Sahal, Dinkar; Jarori, Gotam K.
Malaria Journal 17 (1) (2018304 doi
 
Multigene Family of Pore-Forming Toxins from Sea Anemone Heteractis crispa
Leychenko, Elena; Isaeva, Marina; Tkacheva, Ekaterina; Zelepuga, Elena; Kvetkina, Aleksandra; Guzev, Konstantin; Monastyrnaya, Margarita; Kozlovskaya, Emma
Marine Drugs 16 (6) (2018doi
 
Characterization of MK8(H2) from Rhodococcus sp. B7740 and Its Potential Antiglycation Capacity Measurements
Chen, Yashu; Mu, Qin; Hu, Kai; Chen, Mo; Yang, Jifang; Chen, Jigang; Xie, Bijun; Sun, Zhida
Marine Drugs 16 (10) (2018doi
 
Seco-Tetracenomycins from the Marine-Derived Actinomycete Saccharothrix sp. 10-10
Liu, Bin; Li, Jiao; Chen, Minghua; Hao, Xiaomeng; Cao, Fei; Tan, Yi; Ping, Yuhui; Wang, Yiguang; Xiao, Chunling; Gan, Maoluo
Marine Drugs 16 (10) (2018doi
 
Electrochemically Enhanced Drug Delivery Using Polypyrrole Films
Shah, Sayed; Firlak, Melike; Berrow, Stuart; Halcovitch, Nathan; Baldock, Sara; Yousafzai, Bakhtiar; Hathout, Rania; Hardy, John
Materials 11 (7) (2018doi
 
Plerixafor and related macrocyclic amines are potential drug candidates in treatment of malaria by “filling the flap” region of plasmepsin enzymes
Abiri, Ardavan
Medical Hypotheses (2018doi
 
Several effects of boron are induced by uncoupling steroid hormones from their transporters in blood
Bello, Martiniano; Guadarrama-García, Concepción; Velasco-Silveyra, Luz M.; Farfán-García, Eunice D.; Soriano-Ursúa, Marvin A.
Medical Hypotheses (2018doi
 
Green synthesis, antileishmanial activity evaluation, and in silico studies of new amino acid-coupled 1,2,4-triazoles
El-Saghier, Ahmed M.; Mohamed, Mounier A.; Abd-Allah, Omyma A.; Kadry, Asmaa M.; Ibrahim, Tamer M.; Bekhit, Adnan A.
Medicinal Chemistry Research (2018doi
 
The discovery of purine-based agents targeting triple-negative breast cancer and the αB-crystallin/VEGF protein–protein interaction
Fosu-Mensah, Nelly A.; Jiang, Wen; Brancale, Andrea; Cai, Jun; Westwell, Andrew D.
Medicinal Chemistry Research (2018doi
 
Cytotoxicity, apoptosis, and QSAR studies of phenothiazine derived methoxylated chalcones as anticancer drug candidates
Gul, Halise Inci; Yamali, Cem; Gunesacar, Gulsen; Sakagami, Hiroshi; Okudaira, Noriyuki; Uesawa, Yoshihiro; Kagaya, Hajime
Medicinal Chemistry Research (2018doi
 
Synthesis, mechanistic and synergy studies of diarylidenecyclohexanone derivatives as new antiplasmodial pharmacophores
Joshi, Bishnu P.; Mohanakrishnan, Dinesh; Mittal, Garima; Kar, Swayamsiddha; Pola, Jeevan Kumar; Golakoti, Nageswara Rao; Nanubolu, Jagadeesh Babu; D, Rajesh Babu; S, Sai Suraj Kumar; Sahal, Dinkar
Medicinal Chemistry Research (2018doi
 
Extraction method and anti-cancer evaluation of two lignans from Phyllanthus Niruri L
Cao, Xun; Xing, Xiaodan; Wei, Hualing; Lu, Wensheng; Wei, Wanxing
Medicinal Chemistry Research (2018doi
 
Synthesis, characterization, and bioactivity of new bisamidrazone derivatives as possible anticancer agents
Al-Qtaitat, Malath A.; El-Abadelah, Mustafa M.; Sabbah, Dima A.; Bardaweel, Sanaa; Sweidan, Kamal; Sabri, Salim S.; Mubarak, Mohammad S.
Medicinal Chemistry Research (2018doi
 
Synthesis, characterization, computational and biological study of novel azabenzo[a]phenothiazine and azabenzo[b]phenoxazine heterocycles as potential antibiotic agent
Ibeanu, Fidelia N.; Onoabedje, Efeturi A.; Ibezim, Akachukwu; Okoro, Uchechukwu C.
Medicinal Chemistry Research (2018doi
 
Computational chemical biology and drug design: Facilitating protein structure, function, and modulation studies
Zheng, Mingyue; Zhao, Jihui; Cui, Chen; Fu, Zunyun; Li, Xutong; Liu, Xiaohong; Ding, Xiaoyu; Tan, Xiaoqin; Li, Fei; Luo, Xiaomin; Chen, Kaixian; Jiang, Hualiang
Medicinal Research Reviews (2018doi
 
Design, Synthesis and Investigation of New Diphenyl Substituted Pyridazinone Derivatives as Both Cholinesterase and Aβ-Aggregation Inhibitors
Kilic, Burcu; Erdogan, Merve; Gulcan, Hayrettin O.; Aksakal, Fatma; Oruklu, Nihan; Bagriacik, E. Umit; Dogruer, Deniz S.
Medicinal chemistry (Shariqah (United Arab Emirates)) (2018doi
 
Recent Progress of Basic Studies of Natural Products and Their Dental Application
Sakagami, Hiroshi; Watanabe, Taihei; Hoshino, Tomonori; Suda, Naoto; Mori, Kazumasa; Yasui, Toshikazu; Yamauchi, Naoki; Kashiwagi, Harutsugu; Gomi, Tsuneaki; Oizumi, Takaaki; Nagai, Junko; Uesawa, Yoshihiro; Takao, Koichi; Sugita, Yoshiaki
Medicines 6 (1) (2018doi
 
Prevalence and ancestral origin of the c.1987delC GAA gene mutation causing Pompe disease in Central Mexico
Grijalva-Pérez, Adriana; Esmer, Carmen; Romero-Hidalgo, Sandra; Rojo-Dominguez, Arturo; Rosas-Madrigal, Sandra; Velazquez-Cruz, Rafael; Villarreal-Molina, Teresa; Acuña-Alonzo, Victor; Bravo-Oro, Antonio; Carnevale, Alessandra
Meta Gene 15 (201860-64 doi
 
Harnessing a P450 Fatty Acid Decarboxylase from Macrococcus caseolyticus for Microbial Biosynthesis of Odd Chain Terminal Alkenes
Lee, Jong-Won; Niraula, Narayan P.; Trinh, Cong T.
Metabolic Engineering Communications (2018doi
 
Methylselenol release as cytotoxic tool: A study of the mechanism of the activity achieved by two series of methylselenocarbamate derivatives
Font, Maria; Romano, Beatriz; Gonzalez-Penas, E.; Sanmartín, Carmen; Plano, Daniel; Palop, Juan A.
Metallomics (2018doi
 
A robust heterodimeric Fc platform engineered for efficient development of bispecific antibodies of multiple formats
Moore, Gregory L.; Bernett, Matthew J.; Rashid, Rumana; Pong, Erik W.; Nguyen, Duc-Hanh T.; Jacinto, Jonathan; Eivazi, Araz; Nisthal, Alex; Diaz, Juan E.; Chu, Seung Y.; Muchhal, Umesh S.; Desjarlais, John R.
Methods (2018doi
 
A novel cold-adapted esterase from Enterobacter cloacae: Characterization and improvement of its activity and thermostability via the site of Tyr193Cys
Gao, Haofeng; Li, Chanjuan; Bandikari, Ramesh; Liu, Ziduo; Hu, Nan; Yong, Qiang
Microbial Cell Factories 17 (1) (201845 doi
 
Reverse vaccinology and subtractive genomics-based putative vaccine targets identification for Burkholderia pseudomallei Bp1651
Hizbullah; Nazir, Zarghoona; Afridi, Sahib Gul; Shah, Mohibullah; Shams, Sulaiman; Khan, Asifullah
Microbial Pathogenesis 125 (2018219-229 doi
 
Anti-proliferative potential of cyclotetrapeptides from Bacillus velezensis RA5401 and their molecular docking on G-Protein-Coupled Receptors
Rehman, Najeeb Ur; Abed, Raeid M. M.; Hussain, Hidayat; Khan, Husain Yar; Khan, Ajmal; Khan, Abdul L.; Ali, Majid; Al-Nasri, Abdullah; Al-Harrasi, Khalid; Al-Rawahi, Ahmed N.; Wadood, Abdul; Al-Rawahi, Ahmed; Al-Harrasi, Ahmed
Microbial Pathogenesis 123 (2018419-425 doi
 
Anti-hepatitis C virus activity and synergistic effect of Nymphaea alba extracts and bioactive constituents in liver infected cells.
Rehman, S; Ashfaq, U A; Ijaz, B; Riazuddin, S
Microbial Pathogenesis (2018doi
 
Circular exponential amplification of photoinduced electron transfer using hairpin probes, G-quadruplex DNAzyme and silver nanocluster-labeled DNA for ultrasensitive fluorometric determination of pathogenic bacteria
Leng, Xueqi; Wang, Yu; Li, Rongguo; Liu, Su; Yao, Jianzhuang; Pei, Qianqian; Cui, Xuejun; Tu, Yuqin; Tang, Dan; Huang, Jiadong
Microchimica Acta 185 (3) (2018168 doi
 
One-Pot Three-Component Synthesis and Molecular Docking of Some Novel 2-Thiazolyl Pyridines as Potent Antimicrobial Agents
Abdelrazek, Fathy M.; Gomha, Sobhi M.; Shaaban, Mohamed E. B.; Rabee, Kamal A.; El-Shemy, Heba N.; Abdallah, Abanoub M.; Metz, Peter
Mini reviews in medicinal chemistry (2018doi
 
Multi-spectroscopic studies on the interaction between traditional Chinese herb, helicid with pepsin
Meti, Manjunath D.; Xu, Yang; Xie, Jiangfeng; Chen, Yutao; Wu, Zhibing; Liu, Johnson; Han, Qingguo; He, Zhendan; Hu, Zhangli; Xu, Hong
Molecular Biology Reports (2018doi
 
Understanding substrate specificity and enantioselectivity of carbonyl reductase from Candida parapsilosis ATCC 7330 (CpCR): Experimental and modeling studies
Aggarwal, Nidhi; Ananthathamula, Ragamanvitha; Karanam, Vinay Kumar; Doble, Mukesh; Chadha, Anju
Molecular Catalysis 460 (201840-45 doi
 
The Translation Inhibitor Rocaglamide Targets a Bimolecular Cavity between eIF4A and Polypurine RNA
Iwasaki, Shintaro; Iwasaki, Wakana; Takahashi, Mari; Sakamoto, Ayako; Watanabe, Chiduru; Shichino, Yuichi; Floor, Stephen N.; Fujiwara, Koichi; Mito, Mari; Dodo, Kosuke; Sodeoka, Mikiko; Imataka, Hiroaki; Honma, Teruki; Fukuzawa, Kaori; Ito, Takuhiro; Ingolia, Nicholas T.
Molecular Cell (2018doi
 
ADME properties evaluation in drug discovery: in silico prediction of blood–brain partitioning
Zhu, Lu; Zhao, Junnan; Zhang, Yanmin; Zhou, Weineng; Yin, Linfeng; Wang, Yuchen; Fan, Yuanrong; Chen, Yadong; Liu, Haichun
Molecular Diversity (2018doi
 
Structure–activity relationship investigation of coumarin–chalcone hybrids with diverse side-chains as acetylcholinesterase and butyrylcholinesterase inhibitors
Kang, Lu; Gao, Xiao-Hui; Liu, Hao-Ran; Men, Xue; Wu, Hong-Nian; Cui, Pei-Wu; Oldfield, Eric; Yan, Jian-Ye
Molecular Diversity (2018doi
 
Synthesis, in vitro $$\alpha $$ α -glucosidase inhibitory activity, and in silico study of (E)-thiosemicarbazones and (E)-2-(2-(arylmethylene)hydrazinyl)-4-arylthiazole derivatives
Ali, Muhammad; Khan, Khalid Mohammed; Salar, Uzma; Ashraf, Mohammed; Taha, Muhammad; Wadood, Abdul; Hamid, Sujhla; Riaz, Muhammad; Ali, Basharat; Shamim, Shahbaz; Ali, Farman; Perveen, Shahnaz
Molecular Diversity (2018doi
 
Exploring the chemical space of peptides for drug discovery: a focus on linear and cyclic penta-peptides
Díaz-Eufracio, Bárbara I.; Palomino-Hernández, Oscar; Houghten, Richard A.; Medina-Franco, José L.
Molecular Diversity (2018doi
 
Data Curation can Improve the Prediction Accuracy of Metabolic Intrinsic Clearance
Esaki, Tsuyoshi; Watanabe, Reiko; Kawashima, Hitoshi; Ohashi, Rikiya; Natsume-Kitatani, Yayoi; Nagao, Chioko; Mizuguchi, Kenji
Molecular Informatics (2018doi
 
High-Throughput Docking and Molecular Dynamics Simulations towards the Identification of Novel Peptidomimetic Inhibitors against CDC7
Makhouri Farahnaz, Rezaei; Ghasemi Jahan, B.
Molecular Informatics (2018doi
 
Docking of Covalent Ligands: Challenges and Approaches
Sotriffer, Christoph
Molecular Informatics (2018doi
 
Cheminformatics Driven Development of Novel Therapies for Drug Resistant Prostate Cancer
Ban, Fuqiang; Dalal, Kush; LeBlanc, Eric; Morin, Hélène; Rennie Paul, S.; Cherkasov, Artem
Molecular Informatics (2018doi
 
Ivermectin as an inhibitor of cancer stem‑like cells
Dominguez‑Gomez, G.; Chavez‑Blanco, A.; Medina‑Franco, J.L.; Saldivar‑Gonzalez, F.; Flores‑Torrontegui, Y.; Juarez, M.; Díaz‑Chávez, J.; Gonzalez‑Fierro, A.; Dueñas‑González, A.
Molecular Medicine Reports 17 (2) (20183397-3403 doi
 
Capturing antibacterial natural products with in silico techniques
Masalha, Mahmud; Rayan, Mahmoud; Adawi, Azmi; Abdallah, Ziyad; Rayan, Anwar
Molecular Medicine Reports (2018doi
 
Physiological Concentration of Prostaglandin E2 Exerts Anti-inflammatory Effects by Inhibiting Microglial Production of Superoxide Through a Novel Pathway
Chen, Shih-Heng; Sung, Yueh-Feng; Oyarzabal, Esteban A.; Tan, Yu-Mei; Leonard, Jeremy; Guo, Mingri; Li, Shuo; Wang, Qingshan; Chu, Chun-Hsien; Chen, Shiou-Lan; Lu, Ru-Band; Hong, Jau-Shyong
Molecular Neurobiology (2018doi
 
Morin Exerts Anti-Arthritic Effects by Attenuating Synovial Angiogenesis Via Activation of Peroxisome Proliferator Activated Receptor γ
Yue, Mengfan; Zeng, Ni; Xia, Yufeng; Wei, Zhifeng; Dai, Yue
Molecular Nutrition & Food Research (2018doi
 
Trehalose Limits Fragment Antibody Aggregation and Influences Charge Variant Formation in Spray Dried Formulations at Elevated Temperatures
Rajagopal, Karthikan; Chang, Debby Pei-Shan; Nayak, Purnendu; Izadi, Saeed; Patapoff, Thomas W.; Zhang, Jennifer; Kelley, Robert Franklin; Sreedhara, Alavattam
Molecular Pharmaceutics (2018doi
 
Developability assessment of engineered monoclonal antibody variants with a complex self-association behavior using complementary analytical and in silico tools
Shan, Lu; Mody, Neil; Sormanni, Pietro; Rosenthal, Kim; Damschroder, Melissa; Esfandiary, Reza
Molecular Pharmaceutics (2018doi
 
In silico, in vitro and in vivo evaluation of new candidates for alpha-synuclein PET imaging
Verdurand, Mathieu; Levigoureux, Elise; Zeinyeh, Wael; Berthier, Laurent; Mendjel-Herda, Meriem; Cadarossanesaib, Florence; Bouillot, Caroline; Iecker, Thibaut; Terreux, Raphaël; Lancelot, Sophie; Chauveau, Fabien; Billard, Thierry; Zimmer, Luc
Molecular Pharmaceutics (2018doi
 
Statistical Models Are Able to Predict Ionic Liquid Viscosity Across a Wide Range of Chemical Functionalities and Experimental Conditions
Beckner, Wesley; Mao, Coco M.; Pfaendtner, Jim
Molecular Systems Design & Engineering (2018doi
 
Statistical models are able to predict ionic liquid viscosity across a wide range of chemical functionalities and experimental conditions
Beckner, Wesley; Mao, Coco M.; Pfaendtner, Jim
Molecular Systems Design & Engineering 3 (1) (2018253-263 doi
 
Unified D-α-Tocopherol 5-Fu/SAHA bioconjugates self-assemble as complex nanodrug for optimized combination therapy
Han, Leiqiang; Wang, Tianqi; Mu, Shengjun; Yin, Xiaolan; Liang, Shuang; Fang, Hao; Liu, Yongjun; Zhang, Na
Nanomedicine 13 (11) (20181285-1301 doi
 
Investigation of HSA as a biocompatible coating material for Arsenic Trioxide Nanoparticles
Hoonjan, Maneka; Sachdeva, Geetanjali; Chandra, Sudeshna; Kharkar, Prashant Suresh; Sahu, Niteshkumar; Bhatt, Purvi J.
Nanoscale (2018doi
 
Synthesis, Urease Inhibition and Molecular Modelling Studies of Novel Derivatives of the Naturally Occurring β-Amyrenone
Bankeu, Jean J. K.; Sattar, Hira; Fongang, Yannick S. F.; Muhammadi, Syeda W.; Simoben, Conrad V.; Ntie-Kang, Fidele; Feuya, Guy R. T.; Tchuenmogne, Marthe A. T.; Lateef, Mehreen; Lenta, Bruno N.; Ali, Muhammad S.; Ngouela, Augustin S.
Natural Products and Bioprospecting (2018doi
 
Tryptophan 32 mediates SOD1 toxicity in a in vivo motor neuron model of ALS and is a promising target for small molecule therapeutics
DuVal, Michèle G.; Hinge, Vijaya K.; Snyder, Natalie; Kanyo, Richard; Bratvold, Jenna; Pokrishevsky, Edward; Cashman, Neil R.; Blinov, Nikolay; Kovalenko, Andriy; Ted Allison, W.
Neurobiology of Disease (2018doi
 
Bumepamine, a brain-permeant benzylamine derivative of bumetanide, does not inhibit NKCC1 but is more potent to enhance phenobarbital’s anti-seizure efficacy
Brandt, Claudia; Seja, Patricia; Töllner, Kathrin; Römermann, Kerstin; Hampel, Philip; Kalesse, Markus; Kipper, Andi; Feit, Peter W.; Lykke, Kasper; Toft-Bertelsen, Trine Lisberg; Paavilainen, Pauliina; Spoljaric, Inkeri; Puskarjov, Martin; MacAulay, Nanna; Kaila, Kai; Löscher, Wolfgang
Neuropharmacology (2018doi
 
Comprehensive Insights into Interaction Mechanism between Perfluorodecanoic Acid and Human Serum Albumin
Gao, Sichen; Liu, Rutao
New Journal of Chemistry (2018doi
 
Synthesis, structural characterization, biological evaluation and molecular docking studies of new platinum(II) complexes bearing isocyanides
fereidoonnezhad, Masood; Shahsavari, Hamid R.; abedanzadeh, sedigheh; Nezafati, Ali; Khazali, Ali; Mastrorilli, Piero; Babaghasabha, Mojgan; faghih, zeinab; Faghih, Zahra; Bahemmat, Samira; Beyzavi, M. Hassan
New Journal of Chemistry (2018doi
 
Structural accommodations accompanying splicing of a group II intron RNP
Dong, Xiaolong; Ranganathan, Srivathsan; Qu, Guosheng; Piazza, Carol Lyn; Belfort, Marlene
Nucleic Acids Research (2018doi
 
Coupling the core of the anticancer drug etoposide to an oligonucleotide induces topoisomerase II-mediated cleavage at specific DNA sequences
Infante Lara, Lorena; Fenner, Sabine; Ratcliffe, Steven; Isidro-Llobet, Albert; Hann, Michael; Bax, Ben; Osheroff, Neil
Nucleic Acids Research (2018gky072-gky072 doi
 
Design, synthesis, molecular docking and anti-hepatocellular carcinoma evaluation of novel acyclic pyridine thioglycosides
Elgemeie, Galal H.; Fathy, Nahed M.; Farag, Ayman B.; Alkhursani, Sheikha A.
Nucleosides, Nucleotides and Nucleic Acids (2018doi
 
Identification of MMP9 as a novel key gene in mantle cell lymphoma based on bioinformatic analysis and design of cyclic peptides as MMP9 inhibitors based on molecular docking
Yan, Wei; Xiang Li, Shawn; Wei, Minjie; Gao, Hua
Oncology Reports 40 (20182515-2524 doi
 
BAG3 promotes tumour cell proliferation by regulating EGFR signal transduction pathways in triple negative breast cancer
Shields, Sarah; Conroy, Emer; O’Grady, Tony; McGoldrick, Alo; Connor, Kate; Ward, Mark P.; Useckaite, Zivile; Dempsey, Eugene; Reilly, Rebecca; Fan, Yue; Chubb, Anthony; Matallanas, David Gomez; Kay, Elaine W.; O’Connor, Darran; McCann, Amanda; Gallagher, William M.; Coppinger, Judith A.
Oncotarget 9 (21) (2018doi
 
Molecular analysis of the dual targeting of the epidermal growth factor receptor and the O(6)-methylguanine-DNA methyltransferase with a double arm hybrid molecule
Rupp, Martin; Mouhri, Zhor Senhaji; Williams, Christopher; Jean-Claude, Bertrand J.
Oncotarget 9 (80) (201835041-35055 doi
 
DGC-specific RHOA mutations maintained cancer cell survival and promoted cell migration via ROCK inactivation
Nishizawa, Takashi; Nakano, Kiyotaka; Harada, Aya; Kakiuchi, Miwako; Funahashi, Shin-Ichi; Suzuki, Masami; Ishikawa, Shumpei; Aburatani, Hiroyuki
Oncotarget 9 (33) (201823198–23207 doi
 
Synthesis and biochemical evaluation of two novel N-hydroxyalkylated cyclosporin A analogs
Kahlert, Viktoria; Prell, Erik; Ohlenschlager, Oliver; Melesina, Jelena; Schumann, Michael; Lucke, Christian; Fischer, Gunter; Malesevic, Miroslav
Organic & Biomolecular Chemistry (2018doi
 
Bicyclic acetals: biological relevance, scaffold analysis, and applications in Diversity-Oriented Synthesis
Lenci, Elena; Menchi, Gloria; Saldívar-González, Fernanda; Medina-Franco, Jose L.; Trabocchi, Andrea
Organic & Biomolecular Chemistry (2018doi
 
Design and synthesis of (aza)indolyl maleimide-based covalent inhibitors of glycogen synthase kinase 3[small beta]
Yang, Zhimin; Liu, Hui; Pan, Botao; He, Fengli; Pan, Zhengying
Organic & Biomolecular Chemistry (2018doi
 
Specific protein-labeling and ligand-binding position analysis with amidopyrene probes as LDI MS tags
Watanabe, Rei; Hu, Yaping; Iio, Keita; Yoneda, Kozo; Hattori, Atsunori; Arai, Atsushi; Kigoshi, Hideo; Kita, Masaki
Organic & Biomolecular Chemistry (2018doi
 
Stereodivergent Synthesis of 5-Aminopipecolic Acids and Application in the Preparation of a Cyclic RGD Peptidomimetic as a Nanomolar [small alpha]V[small beta]3 Integrin Ligand
Sernissi, Lorenzo; Ricci, Luciano; Scarpi, Dina; Bianchini, Francesca; Arosio, Daniela; Contini, Alessandro; Occhiato, Ernesto Giovanni
Organic & Biomolecular Chemistry (2018doi
 
Bioactive Polycyclic Polyprenylated Acylphloroglucinols from Hypericum perforatum
Guo, Yi; Zhang, Na; Sun, Weiguang; Duan, Xueyan; Zhang, Qing; Zhou, Qun; Chen, Chunmei; Zhu, Hucheng; Luo, Zengwei; Liu, Junjun; Li, Xiao-Nian; Xue, Yongbo; Zhang, Yonghui
Organic & Biomolecular Chemistry (2018doi
 
In-silico Analysis of Phenyl Propanoic Acid Derivatives to Design Potent Peroxisome Proliferator-activated Receptor (PPAR) Dual Agonists for Type 2 Diabetes mellitus Therapy
Verma, Neha; Chouhan, Usha
Oriental Journal of Chemistry 34 (3) (2018doi
 
Identifying the Structural Requirements for Phenyl Propanoic Acid Derivatives to Design Potent PPAR Dual Agonists for Type 2 Diabetes Therapy
Verma, Neha; Chouhan, Usha
Oriental Journal of Chemistry 34 (3) (2018)
 
Identification of Estrogen Receptor α Antagonists from Natural Products via In Vitro and In Silico Approaches
Pang, Xiaocong; Fu, Weiqi; Wang, Jinhua; Kang, De; Xu, Lvjie; Zhao, Ying; Liu, Ai-Lin; Du, Guan-Hua
Oxidative Medicine and Cellular Longevity 2018 (201811 doi
 
A benchmark driven guide to binding site comparison: An exhaustive evaluation using tailor-made data sets (ProSPECCTs)
Ehrt, Christiane; Brinkjost, Tobias; Koch, Oliver
PLOS Computational Biology 14 (11) (2018e1006483 doi
 
Synthesis and Biological Activity of Analogs of the Antifungal Antibiotic UK-2A. I. Impact of picolinamide ring replacement
John Owen, W.; Meyer Kevin, G.; Slanec Thomas, J.; Wang Nick, X.; Meyer Stacy, T.; Niyaz Noormohamed, M.; Rogers Richard, B.; Bravo-Altamirano, Karla; Herrick Jessica, L.; Yao, Chenglin
Pest Management Science (2018doi
 
In Silico Prediction of Diffusion Interaction Parameter (kD), a Key Indicator of Antibody Solution Behaviors
Tomar, Dheeraj S.; Singh, Satish K.; Li, Li; Broulidakis, Matthew P.; Kumar, Sandeep
Pharmaceutical Research 35 (10) (2018193 doi
 
Taribavirin and 5-Fluorouracil-Loaded Pegylated-Lipid Nanoparticle Synthesis, p38 Docking, and Antiproliferative Effects on MCF-7 Breast Cancer
Abd-Rabou, Ahmed A.; Bharali, Dhruba J.; Mousa, Shaker A.
Pharmaceutical Research 35 (4) (201876 doi
 
Light-Induced Covalent Buffer Adducts to Histidine in a Model Protein
Lei, Ming; Quan, Cynthia; Wang, Y. John; Kao, Yung-Hsiang; Schöneich, Christian
Pharmaceutical Research 35 (3) (201867 doi
 
Palmatine ameliorated murine colitis by suppressing tryptophan metabolism and regulating gut microbiota
Zhang, Xiao-Jun; Yuan, Zhong-Wen; Qu, Chang; Yu, Xiu-Ting; Huang, Tao; Chen, Ping Vicky; Su, Zi-Ren; Dou, Yao-Xing; Wu, Jia-Zhen; Zeng, Hui-Fang; Xie, Ying; Chen, Jian-Nan
Pharmacological Research (2018doi
 
Synthesis of Novel Pyrrolopyrimidines Derivatives as CDK2 Inhibitors
Abd El-Hameed, Rania H.; Sayed, Amira I.
Pharmacophore 9 (5) (201829-49
 
Probing the Binding Mode and Unbinding Mechanism of LSD1 Inhibitors by Combined Computational Methods
Sun, Xudong; Liu, Hong-Min; Ding, Lina
Physical Chemistry Chemical Physics (2018doi
 
Dinardokanshones C–E, isonardoeudesmols A–D and nardoeudesmol D from Nardostachys jatamansi DC
Wu, Hong-Hua; Deng, Xu; Zhang, Hu; Chen, Ying-Peng; Ying, Shu-Song; Wu, Yi-Jing; Liu, Yan-Ting; Zhu, Yan; Gao, Xiu-Mei; Xu, Yan-Tong; Li, Li
Phytochemistry 150 (201850-59 doi
 
Biochemical characterization in Norway spruce (Picea abies) of SABATH methyltransferases that methylate phytohormones
Chaiprasongsuk, Minta; Zhang, Chi; Qian, Ping; Chen, Xinlu; Li, Guanglin; Trigiano, Robert N.; Guo, Hong; Chen, Feng
Phytochemistry 149 (2018146-154 doi
 
Seco-labdane diterpenoids from the leaves of Callicarpa nudiflora showing nitric oxide inhibitory activity
Sun, Xiaocong; Liu, Feng; Yang, Xueyuan; Wang, Jinghan; Dong, Bangjian; Xie, Chunfeng; Jin, Da-Qing; Zhang, Jie; Lee, Dongho; Ohizumi, Yasushi; Xu, Jing; Guo, Yuanqiang
Phytochemistry 149 (201831-41 doi
 
Daphnane diterpenoids with nitric oxide inhibitory activities and interactions with iNOS from the leaves of Trigonostemon thyrsoideus
Liu, Feng; Yang, Xueyuan; Liang, Yue; Dong, Bangjian; Su, Guochen; Tuerhong, Muhetaer; Jin, Da-Qing; Xu, Jing; Guo, Yuanqiang
Phytochemistry 147 (201857-67 doi
 
Synthesis, Structures, DNA-binding and Anticancer Activities of Some Copper(I)-Phosphine Complexes
Mashat, Khlood H.; Babgi, Bandar A.; Hussein, Mostafa A.; Nadeem Arshad, Muhammad; Abdellattif, Magda H.
Polyhedron (2018doi
 
Ligand channel in pharmacologically stabilized rhodopsin
Mattle, Daniel; Kuhn, Bernd; Aebi, Johannes; Bedoucha, Marc; Kekilli, Demet; Grozinger, Nathalie; Alker, Andre; Rudolph, Markus G.; Schmid, Georg; Schertler, Gebhard F. X.; Hennig, Michael; Standfuss, Jörg; Dawson, Roger J. P.
Proceedings of the National Academy of Sciences (2018doi
 
Discovery of a small-molecule inhibitor of specific serine residue BAD phosphorylation
Pandey, Vijay; Wang, Baocheng; Mohan, Chakrabhavi Dhananjaya; Raquib, Ainiah Rushdiana; Rangappa, Shobith; Srinivasa, Venkatachalaiah; Fuchs, Julian E.; Girish, Kesturu S.; Zhu, Tao; Bender, Andreas; Ma, Lan; Yin, Zhinan; Basappa; Rangappa, Kanchugarakoppal S.; Lobie, Peter E.
Proceedings of the National Academy of Sciences (2018doi
 
Cytotoxicity and antioxidant activity of Kamolonol acetate from Ferula pseudalliacea, and studying its interactions with calf thymus DNA (ct-DNA) and human serum albumin (HSA) by spectroscopic and molecular docking techniques
Mahaki, Hanie; Tanzadehpanah, Hamid; Abou-Zied, Osama K.; Moghadam, Neda Hosseinpour; Bahmani, Asrin; Salehzadeh, Sadegh; Dastan, Dara; Saidijam, Massoud
Process Biochemistry (2018doi
 
Rational optimization of a monoclonal antibody for simultaneous improvements in its solution properties and biological activity
Kumar, Sandeep; Roffi, Kirk; Tomar, Dheeraj S.; Cirelli, David; Luksha, Nicholas; Meyer, Danielle; Mitchell, Jeffrey; Allen, Martin J.; Li, Li
Protein Engineering, Design and Selection (2018doi
 
Adnectin–drug conjugates for Glypican-3-specific delivery of a cytotoxic payload to tumors
Lipovšek, Daša; Carvajal, Irvith; Allentoff, Alban J.; Barros, Jr Anthony; Brailsford, John; Cong, Qiang; Cotter, Pete; Gangwar, Sanjeev; Hollander, Cris; Lafont, Virginie; Lau, Wai Leung; Li, Wenying; Moreta, Miguel; O’Neil, Steven; Pinckney, Jason; Smith, Michael J.; Su, Julie; Terragni, Christina; Wallace, Michael A.; Wang, Lifei; Wright, Martin; Marsh, H. Nicholas; Bryson, James W.
Protein Engineering, Design and Selection (2018doi
 
Isotonic Concentrations of Excipients Control the Dimerization Rate of a Therapeutic Immunoglobulin G1 Antibody During Refrigerated Storage Based on Their Rank Order of Native-State Interaction
Banks, Douglas D.; Cordia, Jon F.; Spasojevic, Vladimir; Sun, Jeonghoon; Franc, Sarah; Cho, Younhee
Protein Science (2018doi
 
Comparative Analysis of Nanobody Sequence and Structure Data
Mitchell, Laura S.; Colwell, Lucy J.
Proteins (2018doi
 
Structures of jacalin-related lectin PPL3 regulating pearl shell biomineralization
Nakae, Setsu; Shionyu, Masafumi; Ogawa, Tomohisa; Shirai, Tsuyoshi
Proteins: Structure, Function, and Bioinformatics (2018doi
 
Computer-aided design of magnetic molecularly imprinted polymer nanoparticles for solid-phase extraction and determination of levetiracetam in human plasma
Attallah, Olivia A.; Al-Ghobashy, Medhat A.; Ayoub, Ahmed Taha; Tuszynski, Jack Adam; Nebsen, Marianne
RSC Advances 8 (26) (201814280-14292 doi
 
Computational method for estimating progression saturation of analog series
Kunimoto, Ryo; Miyao, Tomoyuki; Bajorath, Jurgen
RSC Advances 8 (10) (20185484-5492 doi
 
Screening of cytochrome P450 3A4 inhibitors via in silico and in vitro approaches
Pang, Xiaocong; Zhang, Baoyue; Mu, Guangyan; Xia, Jie; Xiang, Qian; Zhao, Xia; Liu, Ailin; Du, Guanhua; Cui, Yimin
RSC Advances 8 (61) (201834783-34792 doi
 
Biological activity and interaction mechanism of the diketopiperazine derivatives as tubulin polymerization inhibitors
Tian, Zhenhua; Chu, Yanyan; Wang, Hui; Zhong, Lili; Deng, Mengyan; Li, Wenbao
RSC Advances 8 (2) (20181055-1064 doi
 
Integrating data gap filling techniques: A case study predicting TEFs for neurotoxicity TEQs to facilitate the hazard assessment of polychlorinated biphenyls
Pradeep, Prachi; Carlson, Laura M.; Judson, Richard; Lehmann, Geniece M.; Patlewicz, Grace
Regulatory Toxicology and Pharmacology (2018doi
 
Palladium acetate-catalysed one-pot green synthesis of bis α-aminophosphonates
Sadik, Shaik Mahammad; Santhisudha, Sarva; Mohan, Gundluru; Reddy, Nadiveedhi Maheshwara; Lakshmi, Poola Sree; Rajasekhar, Allagadda; Rao, Chippada Appa; Reddy, Cirandur Suresh
Research on Chemical Intermediates (2018doi
 
Characterization of the structural changes of human serum albumin upon interaction with single-walled and multi-walled carbon nanotubes: spectroscopic and molecular modeling approaches
Hosseinzadeh, Maral; Nikjoo, Shadi; Zare, Najme; Delavar, Delaram; Beigoli, Sima; Chamani, Jamshidkhan
Research on Chemical Intermediates (2018doi
 
Synthesis of nano-sized zeolite-Y functionalized with 5-amino-3-thiomethyl 1H-pyrazole-4-carbonitrile for effective Fe(III)-chelating strategy
Ali, Ibraheem O.; Salama, Tarek M.; Bakr, Mostafa F.; El‐Henawy, Ahmed A.; Lateef, Mohamed Abedel; Guma, Hosni A.
Research on Chemical Intermediates (2018doi
 
Efficacies of Cabotegravir and Bictegravir against drug-resistant HIV-1 integrase mutants
Smith, Steven J.; Zhao, Xue Zhi; Burke, Terrence R.; Hughes, Stephen H.
Retrovirology 15 (1) (201837 doi
 
Synthesis of novel (E)-1-(2-(2-(4(dimethylamino) benzylidene) hydrazinyl)-4-methylthiazol-5-yl)ethanone derivatives as ecto-5′-nucleotidase inhibitors
Hassan, Sidra; Channar, Pervaiz Ali; Larik, Fayaz Ali; Saeed, Aamer; Shah, Hamid Saeed; Lecka, Joanna; Sévigny, Jean; Iqbal, Jamshed
Royal Society Open Science 5 (9) (2018doi
 
Synthesis, Antibacterial and Antileishmanial Activity, Cytotoxicity, and Molecular Docking of New Heteroleptic Copper(I) Complexes with Thiourea Ligands and Triphenylphosphine
Saeed, A.; Larik, F. A.; Jabeen, F.; Mehfooz, H.; Ghumro, S. A.; El-Seedi, H. R.; Ali, M.; Channar, P. A.; Ashraf, H.
Russian Journal of General Chemistry 88 (3) (2018541-550 doi
 
Application of molecular docking and PSO–SVR intelligent approaches in antimalarial activity prediction of enantiomeric cycloguanil analogues
Inthajak, K.; Toochinda, P.; Lawtrakul, L.
SAR and QSAR in Environmental Research (20181-18 doi
 
Mechanistic interaction study of 5,6-Dichloro-2-[2-(pyridin-2-yl)ethyl]isoindoline-1,3-dione with bovine serum albumin by spectroscopic and molecular docking approaches
Alanazi, Mohammed M.; Almehizia, Abdulrahman A.; Bakheit, Ahmed H.; Alsaif, Nawaf A.; Alkahtani, Hamad M.; Wani, Tanveer A.
Saudi Pharmaceutical Journal (2018doi
 
Streptavidin-conjugated gold nanoclusters as ultrasensitive fluorescent sensors for early diagnosis of HIV infection
Kurdekar, Aditya Dileep; Avinash Chunduri, L. A.; Manohar, C. Sai; Haleyurgirisetty, Mohan Kumar; Hewlett, Indira K.; Venkataramaniah, Kamisetti
Science Advances 4 (11) (2018doi
 
CCR5 adopts three homodimeric conformations that control cell surface delivery
Jin, Jun; Momboisse, Fanny; Boncompain, Gaelle; Koensgen, Florian; Zhou, Zhicheng; Cordeiro, Nelia; Arenzana-Seisdedos, Fernando; Perez, Franck; Lagane, Bernard; Kellenberger, Esther; Brelot, Anne
Science Signaling 11 (529) (2018doi
 
Distinct control of PERIOD2 degradation and circadian rhythms by the oncoprotein and ubiquitin ligase MDM2
Liu, JingJing; Zou, Xianlin; Gotoh, Tetsuya; Brown, Anne M.; Jiang, Liang; Wisdom, Esther L.; Kim, Jae Kyoung; Finkielstein, Carla V.
Science Signaling 11 (556) (2018doi
 
A sensitive ratiometric fluorescence probe for chymotrypsin activity and inhibitor screening
Chen, Yiping; Cao, Jing; Jiang, Xiaoxue; Pan, Zhizhen; Fu, Nanyan
Sensors and Actuators B: Chemical (2018doi
 
Acetylcholinesterase inhibitors from southern African plants: An overview of ethnobotanical, pharmacological potential and phytochemical research including and beyond Alzheimer's disease treatment
Masondo, N. A.; Stafford, G. I.; Aremu, A. O.; Makunga, N. P.
South African Journal of Botany (2018doi
 
Bioassay-guided isolation of urease inhibitors from Ferula narthex Bioss
Alam, M.; Khan, A.; Wadood, A.; Bashir, S.; Aman, A.; Farooq, U.; Khan, F. A.; Mabood, F.; Hussain, J.; Samiullah; Al-Harrasi, A.
South African Journal of Botany (2018doi
 
Biomolecular interactions of amphotericin B nanomicelles with serum albumins: A combined biophysical and molecular docking approach
Temboot, Pornvichai; Usman, Faisal; Ul-Haq, Zaheer; Khalil, Ruqaiya; Srichana, Teerapol
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 205 (2018442-456 doi
 
Microbial cyclic β-(1 → 3),(1 → 6)-Glucans as potential drug carriers: Interaction studies between cyclic β-glucans isolated from Bradyrhizobium japonicum and betulinic acid
Kambhampati, Naga Sai Visweswar; Kar, Swayamsiddha; Pinnepalli, Sai Siva Kumar; Chelli, Janardhana; Doble, Mukesh
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2018doi
 
3-Amino-5-pyridin-3-yl-1,2,4-triazole, a novel fluorescence probe for trace analysis of silymarin in bulk material, pharmaceutical dosage forms and human plasma: Further insights on reaction mechanism using computational molecular modeling and NMR spectroscopy
Atia, Noha N.; Ali, Marwa F. B.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2018doi
 
Design, Synthesis and Antitumor Activity of Steroidal Pyridine Derivatives Based on Molecular Docking
Song, Ya-Ling; Tian, Cheng-Piao; Yan, Wu; Jiang, Li-he; Shen, Li-Qun
Steroids (2018doi
 
Synthesis, pharmacological evaluation and docking studies of progesterone and testosterone derivatives as anticancer agents
Jabeen, Muafia; Choudhry, Muhammad Iqbal; Miana, Ghulam Abbas; Rahman, Khondaker Miraz; Rashid, Umer; Khan, Hidayat-ullah; Arshia; Sadiq, Abdul
Steroids (2018doi
 
Combining ligand-based and structure-based drug design approaches to study the structure-activity relationships of a β-carboline derivative series
Akabli, T.; Toufik, H.; Yasri, A.; Bih, H.; Lamchouri, F.
Structural Chemistry (2018doi
 
Unconventional Rose Odorants: Serendipitous Discovery and Unique Olfactory Properties of 2,2-Bis(prenyl)-3-oxobutyronitrile and Its Derivatives
Hauser, Nicole; Kraft, Philip; Carreira, Erick M
Synthesis (2018doi
 
QbD Approach by Computer Aided Design and Response Surface Methodology for Molecularly Imprinted Polymer Based on Magnetic Halloysite Nanotubes for Extraction of Norfloxacin from Real Samples
Fizir, Meriem; Wei, Liu; Muchuan, Niu; Itatahin, Asma; mehdi, Yamina Ait; He, Hua; Dramou, Pierre
Talanta (2018doi
 
Rosellin A and B, two red diketopiperazine alkaloids from the mushroom Mycena rosella
Lohmann, Julia S.; von Nussbaum, Monika; Brandt, Wolfgang; Mülbradt, Julia; Steglich, Wolfgang; Spiteller, Peter
Tetrahedron (2018doi
 
Alashinol H, an epoxylignan with an unusual six-membered cyclic hemiacetal from Syringa pinnatifolia
Su, Guozhu; Jiao, Shungang; Zhang, Ruifei; Li, Li; Chen, Suyile; Tu, Pengfei; Chaia, Xingyun
Tetrahedron Letters (2018doi
 
NK1R/5-HT1AR interaction is related to the regulation of melanogenesis
Wu, Huali; Zhao, Yucheng; Huang, Qiaoling; Cai, Minxuan; Pan, Qi; Fu, Mengsi; An, Xiaohong; Xia, Zhenjiang; Liu, Meng; Jin, Yu; He, Ling; Shang, Jing
The FASEB Journal (2018fj.201700564RR doi
 
Direct SUMOylation of M1 muscarinic acetylcholine receptor increases its ligand-binding affinity and signal transduction
Xu, Jianrong; Tan, Panpan; Li, Hui; Cui, Yongyao; Qiu, Yu; Wang, Hao; Zhang, Xuan; Li, Juan; Zhu, Liang; Zhou, Wei; Chen, Hongzhuan
The FASEB Journal (2018doi
 
Identification of a high affinity binding site for abscisic acid on human lanthionine synthetase component C-like protein 2
Cichero, Elena; Fresia, Chiara; Guida, Lucrezia; Booz, Valeria; Millo, Enrico; Scotti, Claudia; Iamele, Luisa; de Jonge, Hugo; Galante, Denise; De Flora, Antonio; Sturla, Laura; Vigliarolo, Tiziana; Zocchi, Elena; Fossa, Paola
The International Journal of Biochemistry & Cell Biology 97 (201852-61 doi
 
The assembly mechanism of coiled-coil domains of the yeast cargo receptors Emp46p/47p and the mutational alteration of pH-dependency of complex formation
Kato, Koichi; Furuhashi, Takahisa; Oda, Akifumi; Kurimoto, Eiji
The Journal of Biochemistry (2018doi
 
Development of sugar chain-binding single-chain variable fragment antibody to adult T-cell leukemia cells using glyco-nanotechnology and phage display method
Muchima, Kaname; Todaka, Taro; Shinchi, Hiroyuki; Sato, Ayaka; Tazoe, Arisa; Aramaki, Rikiya; Kakitsubata, Yuhei; Yokoyama, Risa; Arima, Naomichi; Baba, Masanori; Wakao, Masahiro; Ito, Yuji; Suda, Yasuo
The Journal of Biochemistry (2018doi
 
Gain-of-function IKBKB mutation causes human combined immune deficiency
Cardinez, Chelisa; Miraghazadeh, Bahar; Tanita, Kay; da Silva, Elizabeth; Hoshino, Akihiro; Okada, Satoshi; Chand, Rochna; Asano, Takaki; Tsumura, Miyuki; Yoshida, Kenichi; Ohnishi, Hidenori; Kato, Zenichiro; Yamazaki, Masahide; Okuno, Yusuke; Miyano, Satoru; Kojima, Seiji; Ogawa, Seishi; Andrews, T. Daniel; Field, Matthew A.; Burgio, Gaetan; Morio, Tomohiro; Vinuesa, Carola G.; Kanegane, Hirokazu; Cook, Matthew C.
The Journal of Experimental Medicine (2018doi
 
The connexin26 human mutation N14K disrupts cytosolic intersubunit interactions and promotes channel opening
Valdez Capuccino, Juan M.; Chatterjee, Payal; García, Isaac E.; Botello-Smith, Wesley M.; Zhang, Han; Harris, Andrew L.; Luo, Yun; Contreras, Jorge E.
The Journal of General Physiology (2018doi
 
Tetrahydro-4H-(pyrrolo[3,4-d]isoxazol-3-yl)methanamine: a bicyclic diamino scaffold stabilizing parallel turn conformations
Bucci, Raffaella; Giofré, Sabrina; Clerici, Francesca; Contini, Alessandro; Pinto, Andrea; Erba, Emanuela; Soave, Raffaella; Pellegrino, Sara; Gelmi, Maria Luisa
The Journal of Organic Chemistry (2018doi
 
DiCE: Diastereomeric in-silico Chiral Elucidation, Expanded DP4 Probability Theory Method for Diastereomer and Structural Assignment
Xin, Dongyue; Jones, Paul-James; Gonnella, Nina C.
The Journal of Organic Chemistry (2018doi
 
Testosterone Complex and Non-Steroidal Ligands of Human Aromatase
Ghosh, Debashis; Egbuta, Chinaza; Lo, Jessica
The Journal of Steroid Biochemistry and Molecular Biology (2018doi
 
Unexpected effects of propiconazole, tebuconazole and their mixture on the receptors CAR and PXR in human liver cells
Knebel, Constanze; Neeb, Jannika; Zahn, Elisabeth; Schmidt, Flavia; Carazo, Alejandro; Holas, Ondej; Pavek, Petr; Püschel, Gerhard P.; Zanger, Ulrich M.; Süssmuth, Roderich; Lampen, Alfonso; Marx-Stoelting, Philip; Braeuning, Albert
Toxicological Sciences (2018doi
 
Kidney toxicity and response of selenium containing protein-glutathione peroxidase (Gpx3) to CdTe QDs on different levels
Zhao, Lining; Zong, Wansong; Zhang, Hao; Liu, Rutao
Toxicological Sciences (2018doi
 
Exploring the binding interaction between Copper Ions and Candida Rugosa Lipase
Qu, Wenjun; Yuan, Dong; Zhao, Lining; Zong, Wansong; Liu, Rutao
Toxicology Research (2018doi
 
Advancement and prospects of bioinformatics analysis for studying bioactive peptides from food-derived protein: sequence, structure, and functions
Tu, Maolin; Cheng, Shuzhen; Lu, Weihong; Du, Ming
TrAC Trends in Analytical Chemistry (2018doi
 
Identifying Potential Ageing-Modulating Drugs In Silico
Dönertaş, Handan Melike; Fuentealba, Matías; Partridge, Linda; Thornton, Janet M.
Trends in Endocrinology & Metabolism (2018doi
 
Predicting Binding Between Main Molecules of Iranian Oliveria decumbens and DPP-4
Bouchentouf, Salim; Talebi, Ebrahim
Tropical Journal of Natural Product Research 2 (2) (2018103-105 doi
 
Perspective on computational simulations of glycosaminoglycans
Nagarajan, Balaji; Sankaranarayanan, Nehru Viji; Desai, Umesh R.
Wiley Interdisciplinary Reviews: Computational Molecular Science (2018e1388 doi
 
Computational structure‐based drug design: Predicting target flexibility
Iglesias, Jelisa; Saen‐oon, Suwipa; Soliva, Robert; Guallar, Victor
Wiley Interdisciplinary Reviews: Computational Molecular Science (2018e1367 doi
 
Regioselective hydroxylation of an antiarrhythmic drug, propafenone, mediated by rat liver cytochrome P450 2D2 differs from that catalyzed by human P450 2D6
Uehara, Shotaro; Murayama, Norie; Yamazaki, Hiroshi; Suemizu, Hiroshi
Xenobiotica (20181-26 doi
 
Selective agonist of TRPML2 reveals direct role in chemokine release from innate immune cells
Plesch, Eva; Chen, Cheng-Chang; Butz, Elisabeth; Scotto Rosato, Anna; Krogsaeter, Einar K; Yinan, Hua; Bartel, Karin; Keller, Marco; Robaa, Dina; Teupser, Daniel; Holdt, Lesca M; Vollmar, Angelika M; Sippl, Wolfgang; Puertollano, Rosa; Medina, Diego; Biel, Martin; Wahl-Schott, Christian; Bracher, Franz; Grimm, Christian
eLIFE 7 (2018e39720 doi
 
Hydrogen/deuterium exchange mass spectrometry and computational modeling reveal a discontinuous epitope of an antibody/TL1A Interaction
Huang, Richard Y. C.; Krystek, Stanley R.; Felix, Nathan; Graziano, Robert F.; Srinivasan, Mohan; Pashine, Achal; Chen, Guodong
mAbs 10 (1) (201895-103 doi
 
Homology modeling and structure-based design improve hydrophobic interaction chromatography behavior of integrin binding antibodies
Jetha, Arif; Thorsteinson, Nels; Jmeian, Yazen; Jeganathan, Ajitha; Giblin, Patricia; Fransson, Johan
mAbs (20181-11 doi
 
NadA3 Structures Reveal Undecad Coiled Coils and LOX1 Binding Regions Competed by Meningococcus B Vaccine-Elicited Human Antibodies
Liguori, Alessia; Dello Iacono, Lucia; Maruggi, Giulietta; Benucci, Barbara; Merola, Marcello; Lo Surdo, Paola; López-Sagaseta, Jacinto; Pizza, Mariagrazia; Malito, Enrico; Bottomley, Matthew J.
mBio 9 (5) (2018doi
 
Novel Inhibitors of T315I Mutant BCR-ABL1 Tyrosine Kinase for Chronic Myeloid Leukemia Disease Through Fragment-Based Drug Design
Zhang, Fa; Cai, Zhipeng; Skums, Pavel; Zhang, Shihua; Anindita, Satya; Marnolia, Atika; Putra, Hersal Hermana; Haikal, Muhammad Chandra; Tambunan, Usman Sumo Friend
Bioinformatics Research and Applications Springer International Publishing (2018185-190 doi
 
Screening of Sonic Hedgehog (Shh) Inhibitors in the Hedgehog Signaling Pathway from Traditional Chinese Medicine (TCM) Database Through Structure-Based Pharmacophore Design
Zhang, Fa; Cai, Zhipeng; Skums, Pavel; Zhang, Shihua; Rizki, Ilmi Fadhilah; Nasution, Mochammad Arfin Fardiansyah; Siregar, Syafrida; Ekawati, Mega Maulina; Tambunan, Usman Sumo Friend
Bioinformatics Research and Applications Springer International Publishing (2018179-184 doi
 
SPECIFIC MODIFICATION OF ANTIBODY WITH IGG-BINDING PEPTIDE
Ito, Yuji (Kagoshima, JP)
KAGOSHIMA UNIVERSITY (Kagoshima-shi, Kagoshima, JP) (2018)
 
MICROCAPSULES
Aussant, Emmanuel (Paris, FR), Harrison, Ian Michael (Poissy, FR)
Givaudan, S.A. (Vernier, CH) (2018)
 
Computer-Aided Drug Design Studies in Food Chemistry
Holban, Alina Maria; Scotti, Luciana; Júnior, Francisco J. B. M.; Ishiki, Hamilton M.; Ribeiro, Frederico F.; Duarte, Marcelo C.; Santana, Gracielle S.; Oliveira, Tiago B.; de Fátima Formiga Melo Diniz, Margareth; Quintans-Júnior, Lucindo J.; Scotti, Marcus T.
Natural and Artificial Flavoring Agents and Food Dyes Academic Press (2018261-297 doi
 
CCR2 ANTAGONIST PEPTIDES
Combadiere, Christophe (Magny Le Hongre, FR), Sennlaub, Florian (Paris, FR), Auvynet, Constance (Paris, FR), Chemtob, Sylvian (Cote St Luc, CA), Quiniou, Christiane (Montreal, CA)
UNIVERSITE PIERRE ET MARIE CURIE (Paris 6) (Paris, FR) (2018)
 
GPCR Homology Model Generation for Lead Optimization
Heifetz, Alexander; Tautermann, Christofer S.
Computational Methods for GPCR Drug Discovery Springer New York (2018115-131 doi
 
LPA2 RECEPTOR-SPECIFIC BENZOIC ACID DERIVATIVES
Patil, Renukadevi (Germantown, TN, US), Fells, James (Memphis, TN, US), Miller, Duane (Germantown, TN, US), Tigyi, Gabor (Memphis, TN, US)
University of Tennessee Research Foundation (Memphis, TN, US) (2018)
 
COMPOUNDS AND ANTI-TUMOR NQO1 SUBSTRATES
Hergenrother, Paul J. (Champaign, IL, US), Boothman, David A. (Dallas, TX, US), Bair, Joseph S. (Albany, CA, US), Palchaudhuri, Rahul (Cambridge, MA, US), Parkinson, Elizabeth I. (Champaign, IL, US)
The Board of Trustees of the University of Illinois (Urbana, IL, US),The Board of Regents of the University of Texas System (Austin, TX, US) (2018)
 
Synthesis, crystal structure, molecular docking studies and bio-evaluation of some N4-benzyl-substituted isatin- 3-thiosemicarbazones as urease and glycation inhibitors
Pervez, Humayun; Khan, Nazia; Iqbal, Jamshed; Zaib, Sumera; Yaqub, Muhammad; Tahir Muhammad, Nawaz; Naseer Muhammad, Moazzam
Heterocyclic Communications 0 (2018doi
 
ANTI-CS1 ANTIBODIES AND ANTIBODY DRUG CONJUGATES
Gish, Kurt C. (Piedmont, CA, US), Kim, Han K. (Redwood City, CA, US), Naumovski, Louie (Los Altos, CA, US)
AbbVie Biotherapeutics Inc. (Redwood City, CA, US) (2018)
 
NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY IN THE STUDY OF  PROTEIN-LIGAND INTERACTIONS
Morris, Daniel Leonard
PhD Thesis, University of Akron (2018)
 
Integrating Structure and Ligand-Based Approaches for Modelling the Histone Deacetylase inhibition activity of Hydroxamic Acid derivatives
Pham The, Hai; Le Thi Thu, Huong
In Integrating Structure and Ligand-Based Approaches for Modelling the Histone Deacetylase inhibition activity of Hydroxamic Acid derivatives; (2018doi
 
Applied Chemoinformatics: Achievements and Future Opportunities
Engel, T.; Gasteiger, J.
In Applied Chemoinformatics: Achievements and Future Opportunities; Wiley (2018)
 
Structure-Based Detection of Orthosteric and Allosteric Pockets at Protein–Protein Interfaces
Brown, J. B.; Da Silva, Franck; Rognan, Didier
Computational Chemogenomics Springer New York (2018281-294 doi
 
PEPTIDE-CONTAINING LINKERS FOR ANTIBODY-DRUG CONJUGATES
Yurkovetskiy, Aleksandr V. (Littleton, MA, US), Bodyak, Natalya D. (Boston, MA, US), DU, Bingfan (Cambridge, MA, US), Gumerov, Dmitry R. (Waltham, MA, US), Kozytska, Mariya (Brookline, MA, US), Lowinger, Timothy B. (Carlisle, MA, US), Stevenson, Cheri A. (Haverhill, MA, US), Yin, Mao (Needham, MA, US)
Mersana Therapeutics, Inc. (Cambridge, MA, US) (2018)
 
GUT BARRIER DYSFUNCTION TREATMENT AND PREVENTION
Mani, Sridhar (Riverdale, NY, US), Mukherjee, Subhajit (Bronx, NY, US)
ALBERT EINSTEIN COLLEGE OF MEDICINE, INC. (Bronx, NY, US) (2018)
 
RSV F Protein Mutants
Che, Ye (Groton, CT, US), Dormitzer, Philip Ralph (Armonk, NY, US), Gribenko, Alexey Vyacheslavovich (New City, NY, US), Handke, Luke David (Nyack, NY, US), Prasad, Avvari Krishna (Chapel Hill, NC, US), Qiu, Xiayang (Mystic, CT, US), Ruppen, Mark Edward (Garnerville, NY, US), Song XI, (Waterford, CT, US), Swanson, Kena Anne (Pearl River, NY, US), Kodali, Srinivas (Hillsborough, NJ, US), Xu, Xin (Mahwah, NJ, US), Efferen, Kariann Sweeney (Stamford, CT, US), Cai, Ping (New City, NY, US), Tompkins, Kristin Rachael (Garrison, NY, US), Nunez, Lorna Del Pilar (Briarcliff Manor, NY, US)
Pfizer Inc. (New York, NY, US) (2018)
 
Dynamic Undocking: A Novel Method for Structure-Based Drug Discovery
Mavromoustakos, Thomas; Kellici, Tahsin F.; Majewski, Maciej; Ruiz-Carmona, Sergio; Barril, Xavier
Rational Drug Design: Methods and Protocols Springer New York (2018195-215 doi
 
Molecular Descriptors for Structure–Activity Applications: A Hands-On Approach
Nicolotti, Orazio; Grisoni, Francesca; Ballabio, Davide; Todeschini, Roberto; Consonni, Viviana
Computational Toxicology: Methods and Protocols Springer New York (20183-53 doi
 
Pyrido[2,3-d]pyrimidines as anticancer agents
Khalifa, Nagy Mahmoud Hassan (Riyadh, SA), Al-omar, Mohamed A. (Riyadh, SA), Alkahtani, Hamad M. (Riyadh, SA), Bakheit, Ahmed H. (Riyadh, SA)
KING SAUD UNIVERSITY (Riyadh, SA) (2018)
 
Linked Open Data: Ligand-Transporter Interaction Profiling and Beyond
Kickinger, S; Hellsberg, E; Jain, S; Ecker, G F
Methods in Pharmacology and Toxicology Humana Press (2018doi
 
Benzimidazole – Schiff bases and their complexes: synthesis, anticancer activity and molecular modeling as Aurora kinase inhibitor
Magd-El-Din Asmaa, A.; Mousa Hanan, A.; Labib Ammar, A.; Hassan Ashraf, S.; Abd El-All Amira, S.; Ali Mamdouh, M.; El-Rashedy Ahmed, A.; El-Desoky Ahmed, H.
Zeitschrift für Naturforschung C (2018doi
 
SYSTEMS AND METHODS OF SELECTING COMPOUNDS WITH REDUCED RISK OF CARDIOTOXICITY USING CARDIAC SODIUM ION CHANNEL MODELS
Barakat, Khaled (Edmonton, CA), Ahmed, Marawan (Edmonton, CA), Ganesan, Aravindhan (Edmonton, CA), Houghton, Michael (Edmonton, CA), Tyrrell, Lorne (Edmonton, CA)
THE GOVERNORS OF THE UNIVERSITY OF ALBERTA (Edmonton, CA) (2018)
 
Characterization of HIV-2 susceptibility to protease and entry
Rodrigues Martins, Andreia
PhD Thesis, Universidade de Lisboa (2018)
 
Application of Virtual Screening Approaches for the Identification of Small Molecule Inhibitors of the Methyllysine Reader Protein Spindlin1
Mavromoustakos, Thomas; Kellici, Tahsin F.; Luise, Chiara; Robaa, Dina
Rational Drug Design: Methods and Protocols Springer New York (2018347-370 doi
 
Computational Insights into Sulfur-Crosslinking  Enzymatic Mechanisms
Alnakhli, Taqred H.
PhD Thesis, University of Windsor (2018)
 
Resveratrol and Advancing Virtual Drug Discovery
Pham, Amanda H.; Phillips, Mark Andrew; Xie, Zhong-Ru
Resveratrol: State-of-the-Art Science and Health Applications WORLD SCIENTIFIC (2018275-308 doi
 
Chemoinformatics: Basic Concepts and Methods
Engel, Thomas; Gasteiger, Johann
In Chemoinformatics: Basic Concepts and Methods; John Wiley & Sons (2018)
 
New Tetrazolopyridine-Acetohydrazide, Bis-3-
Arif, Mubeen
PhD Thesis, Quaid-i-Azam University, Islamabad, Pakistan (2018)
 
Computational Methods to Discover Compounds for the Treatment of Chagas Disease
Cortés-Ruiz, Eduardo M.; Palomino-Hernández, Oscar; Rodríguez-Hernández, Karla Daniela; Espinoza, Bertha; Medina-Franco, José L.
Advances in Protein Chemistry and Structural Biology Academic Press (2018doi
 
Synthesis, characterization, in-vitro antimicrobial properties, molecular docking and DFT studies of 3-{(E)-[(4,6-dimethylpyrimidin-2-yl)imino]methyl} naphthalen-2-ol and Heteroleptic Mn(II), Co(II), Ni(II) and Zn(II) complexes
Chioma, Festus; Ekennia Anthony, C.; Osowole Aderoju, A.; Okafor Sunday, N.; Ibeji Collins, U.; Onwudiwe Damian, C.; Ujam Oguejiofo, T.
Open Chemistry 16 (2018184 doi
 
ANTI-CD3 ANTIBODIES, ANTI-CD123 ANTIBODIES AND BISPECIFIC ANTIBODIES SPECIFICALLY BINDING TO CD3 AND/OR CD123
Albrecht, Jana (Frankfurt, DE), Barriere, Cédric (Paris, FR), Beil, Christian (Frankfurt, DE), Beninga, Jochen (Eltville, DE), Carrez, Chantal (Thiais, FR), Guerif, Stéphane (Paris, FR), Kroll, Katja (Frankfurt, DE), Lange, Christian (Holler, DE), Lemoine, Cendrine (Massy, FR), Leuschner, Wulf-dirk (Niedernhausen, DE), Rao, Ercole (Moerfelden-Walldorf, DE), Schneider, Marion (Hofheim, DE), Wetzel, Marie-cécile (Paris, FR), Wonerow, Peter (Frankfurt, DE),
SANOFI (Paris, FR) (2018)
 
Bayesian Optimization
Frazier, Peter I.
Recent Advances in Optimization and Modeling of Contemporary Problems INFORMS (2018255-278 doi
 
Computational Methods Used in Hit-to-Lead and Lead Optimization Stages of Structure-Based Drug Discovery
Heifetz, Alexander; Heifetz, Alexander; Southey, Michelle; Morao, Inaki; Townsend-Nicholson, Andrea; Bodkin, Mike J.
Computational Methods for GPCR Drug Discovery Springer New York (2018375-394 doi
 
Synergistic Use of GPCR Modeling and SDM Experiments to Understand Ligand Binding
Heifetz, Alexander; Potterton, Andrew; Heifetz, Alexander; Townsend-Nicholson, Andrea
Computational Methods for GPCR Drug Discovery Springer New York (2018335-343 doi
 
ANG-(1-7) AND DERIVATIVE OLIGOPEPTIDES FOR THE TREATMENT OF TRAUMATIC BRAIN INJURY AND OTHER COGNITIVE IMPAIRMENTS
Hay, Meredith (Tucson, AZ, US), Polt, Robin L. (Tucson, AZ, US), Vanderah, Todd (Tucson, AZ, US), Milnes, Tally (Tucson, AZ, US)
Arizona Board Of Regents On Behalf Of The University of Arizona (Tucson, AZ, US) (2018)
 
In Silico Drug Design: Non-peptide Mimetics for the Immunotherapy of Multiple Sclerosis
Mavromoustakos, Thomas; Kellici, Tahsin F.; Tzoupis, Haralambos; Tselios, Theodore
Rational Drug Design: Methods and Protocols Springer New York (201833-47 doi
 
Designing Effective Lead Molecules against  Solid Tumors with Inadequate Treatment Options; The Efficacy Problem
Pantsar, Tatu
PhD Thesis, University of Eastern Finland (2018)
 
HTS Assay for Identifying Small Molecule Inhibitors of RAD52 and Uses of Identified Small Molecule Inhibitors for Treatment and Prevention of BRCA-Deficient Malignancies
Spies, Michael Ashley (Iowa City, IA, US), Spies, Maria (Iowa City, IA, US), Hengel, Sarah R. (Coralville, IA, US)
University of Iowa Research Foundation (Iowa City, IA, US) (2018)
 
Chapter 1
Skariyachan, Sinosh; Garka, Shruthi
Fullerens, Graphenes and Nanotubes William Andrew Publishing (20181-29 doi
 
Methods for treating pain 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) (2018)
 
Discovery of cardioprotective isoxazole-amide compounds  targeting the synergy of transcription factors GATA4 and NKX2-5
Välimäki, Mika
PhD Thesis, Universities of Oulu and Helsinki (2018)
 
Methods for Virtual Screening of GPCR Targets: Approaches and Challenges
Heifetz, Alexander; Cross, Jason B.
Computational Methods for GPCR Drug Discovery Springer New York (2018233-264 doi
 
NOVEL ANTI-BAFF ANTIBODIES
Brodeur, Scott Ronald (New Hope, PA, US), Canada, Keith A. (Freehold, NJ, US), Dziegelewski, Michael (Newburgh, NY, US), Gorman, Philip Nicholas (Prospect, CT, US), Gupta, Pankaj (Scarsdale, NY, US), Khalil, Ashraf (Hamden, CT, US), Miglietta, John J. (Bethel, CT, US), Nicoletti, Amy Marie (Derby, CT, US), Pan, Qi (Chappaqua, NY, US), Presky, David (Scottsdale, AZ, US), Singh, Sanjaya (Blue Bell, PA, US), WU, Tao (Tucker, GA, US), Xiao, Haiguang (Ridgefield, CT, US)
Boehringer Ingelheim International GmbH (Ingelheim am Rhein, DE) (2018)
 
Binding agonist for treatment of neurological and other disorders
Bhinder, Tejinder Kaur (Stevenage, GB), Ding, Chong (Shanghai, CN), Feng, Xu (Shanghai, CN), Jiang, Wenqing (Shanghai, CN), Lewis, Alan Peter (Stevenage, GB), Ma, Yingli (Shanghai, CN), Nagappan, Guhan (Shanghai, CN), Parmar, Radha Shah (Stevenage, GB), Qiu, Yangsheng (Shanghai, CN), Yang, Liuqing (Shanghai, CN), Zhang, Qing (Shanghai, CN), Zhou, Yanjiao (Shanghai, CN)
GlaxoSmithKline Intellectual Property Development Limited (Middlesex, GB) (2018)
 
RELATING TO ORGANIC COMPOUNDS
Blondeau, Philippe (Paris, FR), Bresson Boil, Alice (Herblay, FR), Borosy, Andras (Duebendorf, CH), Ropartz-lebel, Celine (Taverny, FR), Brubaker, Michele (Allendale, NJ, US)
Givaudan, S.A. (Vernier, CH) (2018)
 
Substituted pyrazole derivatives
Khalifa, Nagy Mahmoud Hassan (Riyadh, SA), Al-omar, Mohamed A. (Riyadh, SA)
KING SAUD UNIVERSITY (Riyadh, SA) (2018)
 
Synthetic Approaches towards Novel Isoform  Selective PI3K Inhibitors and Their Biological  Activities against Prostate Cancer Cells
Wazeerud-Din, Idris
PhD Thesis, Clark Atlanta University (2018)
 
Fragment-Based Ligand Designing
Gore, Mohini; Jagtap, Umesh B.; Katiyar, Shashank P.; Malik, Vidhi; Kumari, Anjani; Singh, Kamya; Sundar, Durai
Computational Drug Discovery and Design Springer New York (2018123-144 doi
 
Targeted and untargeted analysis of  organic contaminants from  on-site sewage treatment facilities:  Removal, fate and environmental impact
Blum, Kristin
PhD Thesis, Umeå University (2018)
 
Computer Aided Drug Discovery Tools and Pipelines for  Small Molecule Targeted Inhibition of Topoisomerases I  and II in Cancer
Alperstein, Zaccary
PhD Thesis, University of British Columbia (2018)
 
Synthesis, Characterization and Potential Applications of Nitrogen Containing Compounds and Coordination Polymers
Abbas, Saghir
PhD Thesis, Quaid-i-Azam University, Islamabad, Pakistan (2018)
 
3D-QSAR/QSPR Based Surface- Dependent Modeling Approach Derived From Semi-Empirical Quantum Mechanical Calculations
Youmbi Foka, Marcel
PhD Thesis, Friedrich-Alexander-Universität Erlangen-Nürnberg (2018)
 
Antibody Affinity Maturation by Computational Design
Nevoltris, Damien; Chames, Patrick; Kuroda, Daisuke; Tsumoto, Kouhei
Antibody Engineering: Methods and Protocols Springer New York (201815-34 doi
 
Machine Learning: What, Why, and How?
Shanker, Asheesh; Jamal, Salma; Goyal, Sukriti; Grover, Abhinav; Shanker, Asheesh
Bioinformatics: Sequences, Structures, Phylogeny Springer Singapore (2018359-374 doi
 
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) (2018)
 
Computational Analysis of Solvent Inclusion in Docking Studies of Protein–Glycosaminoglycan Systems
Gore, Mohini; Jagtap, Umesh B.; Samsonov, Sergey A.
Computational Drug Discovery and Design Springer New York (2018445-454 doi
 
AGENTS THAT NEUTRALIZE IL-3 SIGNALLING AND USES THEREOF
Wilson, Nicholas (Parkville, AU), Hardy, Matthew (Parkville, AU)
CSL Limited (Parkville, AU) (2018)
 
OPTIMAL SOYBEAN LOCI
Sastry-dent, Lakshmi (Avon, IN, US), Cao, Zehui (Carmel, IN, US), Sriram, Shreedharan (Indianapolis, IN, US), Webb, Steven R. (Westfield, IN, US), Camper, Debra L. (Indianapolis, IN, US), Ainley, Michael W. (Carmel, IN, US)
DOW AGROSCIENCES LLC (Indianapolis, IN, US) (2018)
 
Antibody Design and Humanization via In Silico Modeling
Nevoltris, Damien; Chames, Patrick; Kurella, Vinodh B.; Gali, Reddy
Antibody Engineering: Methods and Protocols Springer New York (20183-14 doi
 
Quantitative Structure-Activity Modelling of Toxic Compounds
Gothandam, K. M.; Ranjan, Shivendu; Dasgupta, Nandita; Ramalingam, Chidambaram; Lichtfouse, Eric; Satpathy, Raghunath
Nanotechnology, Food Security and Water Treatment Springer International Publishing (2018313-331 doi
 
Modelling Platinum(II)
Turner, Matthew
PhD Thesis, University of Cardiff (2018)
 
The Effect of Single Nucleotide Polymorphisms in Apolipoprotein(a) KIV Types 6-9 on  Lipoprotein(a) Particle Assembly and Apolipoprotein(a) Secretion In Vitro
Sayegh, Sera
PhD Thesis, University of Windsor (2018)
 
Antibodies to Plasminogen Activator Inhibitor-1 (PAI-1) and Uses Thereof
Pritsker, Alla (Bridgewater, NJ, US), Grailhe, Patrick (Paris, FR), Rak, Alexey (Paris, FR), Mathieu, Magali (Paris, FR), Morgan, Christopher Ryan (Bridgewater, NJ, US), Baurin, Nicolas (Paris, FR), Poirier, Bruno (Paris, FR), Daveu, Cyril (Paris, FR), Duffieux, Francis (Paris, FR), Li, Han (Yardley, PA, US), Kominos, Dorothea (Millington, NJ, US), Janiak, Philip (Paris, FR)
Sanofi (Paris, FR) (2018)
 
Hybrid Model Identification and Discrimination with Practical Examples from the Chemical Industry
Schuppert, Andreas; Mrziglod, Thomas
Hybrid Modeling in Process Industries CRC Press (201863
 
PD-L1 ANTIBODY, ANTIGEN-BINDING FRAGMENT THEREOF AND MEDICAL APPLICATION THEREOF
QU, Xiangdong (Shanghai, CN), HU, Qiyue (Shanghai, CN), XU, Shaoyu (Shanghai, CN), Cui, Dongbing (Shanghai, CN), Jin, Houcong (Shanghai, CN), Tao, Weikang (Shanghai, CN), Zhang, Lianshan (Shanghai, CN), Cao, Guoqing (Shanghai, CN), Sun, Piaoyang (Lianyungang, Jiangsu, CN)
Suzhou Suncadia Biopharmaceuticals Co., Ltd. (Jiangsu, CN),Jiangsu Hengrui Medicine Co., Ltd. (Lianyungang, Jiangsu, CN),Shanghai Hengrui Pharmaceutical Co., Ltd. (Shanghai, CN) (2018)
 
Methods to Prepare and Employ Binding Site Models for Modulation of Phosphatase Activity and Selectivity Determination
Chan, Thomas (Winchester, MA, US), Ashwell, Mark A. (Carlisle, MA, US), Baker, Jerome F. (Buffalo, NY, US), Palmer, Rocio (North Andover, MA, US), Luo, Xincai (Bear, DE, US)
Allosta Pharmaceuticals (Winchester, MA, US) (2018)
 
Design of Novel Dual-Target Hits Against Malaria and Tuberculosis Using Computational Docking
Kumar, Manoj; Sharma, Anuj
Humana Press (20181-24 doi
 
RATIONAL DESIGN OF PEPTIDES BINDING TOWARDS HUMAN PD-L1 USING KNOB-SOCKET MODEL
Zha, Xingchen
PhD Thesis, University of the Pacific (2018)
 
IMPROVEMENTS IN OR RELATING TO ENCAPSULATED PERFUME COMPOSITIONS
Quellet, Christian (Bienne, CH), Borosy, Andras (Duebendorf, CH)
GIVAUDAN SA (Vernier, CH) (2018)
 
Targeting HDAC6 with chemical modulators: catalytic inhibition and  beyond
Deschamps, Nathalie
PhD Thesis, University of Geneva (2018doi
 
Advanced Chemometric Modeling Approaches for the Design of Multitarget Drugs Against Neurodegenerative Diseases
Halder, Amit Kumar; Moura, Ana S.; Cordeiro, M. Natália D. S.
Humana Press (20181-32 doi
 
Computational Approaches in Multitarget Drug Discovery
Nicolotti, Orazio; Scotti, Luciana; Ishiki, Hamilton Mitsugu; Duarte, Marcelo Cavalcante; Oliveira, Tiago Branquinho; Scotti, Marcus T.
Computational Toxicology: Methods and Protocols Springer New York (2018327-345 doi
 
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) (2018)
 
B7-H5, A Costimulatory Polypeptide
Chen, Lieping (Hamden, CT, US)
Mayo Foundation for Medical Education and Research (Rochester, MN, US) (2018)
 
Development of a Chemoenzymatic (-)-Menthol Synthesis
Kreß, Nico
PhD Thesis, Universität Stuttgart (2018)
 
Drug target prediction using chem- and bioinformatics
Guedes Rita, C.; Rodrigues, Tiago
Physical Sciences Reviews (2018doi
 
SERINE PROTEASES OF BACILLUS SPECIES
Kolkman, Marc (OEGSTGEEST, NL), Mejldal, Rie (OSTBIRK, DK), Kellett Smith, Anja Hemmingsen (ARHUC, DK), Babe, Lilia Maria (EMERALD HILLS, CA, US), Bott, Richard R. (BURLINGAME, CA, US)
DANISCO US INC. (PALO ALTO, CA, US) (2018)
 
Impact of Molecular Descriptors on Computational Models
Brown, J. B.; Grisoni, Francesca; Consonni, Viviana; Todeschini, Roberto
Computational Chemogenomics Springer New York (2018171-209 doi
 
Virtual Screening for Dual Hsp90/B-Raf Inhibitors
Anighoro, Andrew; Pinzi, Luca; Rastelli, Giulio; Bajorath, Jürgen
Humana Press (20181-11 doi
 
Molecular Modeling of Quinoline-Based Compounds as Potential Dual Inhibitors of Reverse Transcriptase and Integrase of HIV %J Computational Molecular Bioscience
Cabrera, Alberto; Hern¨¢ndez, Leonor Huerta; Ch¨¢vez, Daniel; Medina-Franco, Jos¨¦ L.
8 (201827 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) (2018)
 
Hybrid Modeling of Pharmaceutical Processes and Process Analytical Technologies
Glassey, Jarka
Hybrid Modeling in Process Industries CRC Press (2018191
 
A Hybrid Virtual Screening Protocol Based on Binding Mode Similarity
Mavromoustakos, Thomas; Kellici, Tahsin F.; Anighoro, Andrew; Bajorath, Jürgen
Rational Drug Design: Methods and Protocols Springer New York (2018165-175 doi
 
The Antiviral Potential of Host Protease Inhibitors
Böttcher-Friebertshäuser, Eva; Garten, Wolfgang; Klenk, Hans Dieter; Steinmetzer, Torsten; Hardes, Kornelia
Activation of Viruses by Host Proteases Springer International Publishing (2018279-325 doi
 
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) (2018)
 
SELECTIVE FKBP51 LIGANDS FOR TREATMENT OF PSYCHIATRIC DISORDERS
Gaali, Steffen (Munich, DE), Hausch, Felix (Munich, DE), Kirschner, Alexander (Munich, DE), Feng, Xixi (Munich, DE), Bracher, Andreas (Munich, DE), Ruehter, Gerd (Hamburg, DE)
Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. (Munich, DE), (2018)
 
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) (2018)
 
Exploring GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method
Heifetz, Alexander; Chudyk, Ewa I.; Sarrat, Laurie; Aldeghi, Matteo; Fedorov, Dmitri G.; Bodkin, Mike J.; James, Tim; Southey, Michelle; Robinson, Roger; Morao, Inaki; Heifetz, Alexander
Computational Methods for GPCR Drug Discovery Springer New York (2018179-195 doi
 
Chapter Eleven
Spies, Marie; Malkova, Anna; Li, Quinn; Folly da Silva Constantino, Laura; Spies, M. Ashley
Methods in Enzymology 601 Academic Press (2018243-273 doi
 
METHODS FOR TREATING PAIN 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) (2018)
 
Structural Investigation of Binding Events in
Clark, Jordan J
PhD Thesis, University of Michigan (2018)
 
Methods of Exploring Protein–Ligand Interactions to Guide Medicinal Chemistry Efforts
Heifetz, Alexander; Labute, Paul
Computational Methods for GPCR Drug Discovery Springer New York (2018159-177 doi