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Molecular docking

Modification, Biological Evaluation and 3D QSAR Studies of Novel 2-(1,3-Diaryl- 4,5-Dihydro-1H-Pyrazol-5-yl)Phenol Derivatives as Inhibitors of B-Raf Kinase

Yu-Shun Yang, Fei Zhang, Dan-Jie Tang, Yong-Hua Yang, Hai-Liang Zhu

published 14 May 2014

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Insight into the Interactions between Novel Isoquinolin-1,3-Dione Derivatives and Cyclin-Dependent Kinase 4 Combining QSAR and Molecular Docking

Junxia Zheng, Hao Kong, James M. Wilson, Jialiang Guo, Yiqun Chang, Mengjia Yang, Gaokeng Xiao, Pinghua Sun

published 10 Apr 2014

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Detection of OXA-1 β-Lactamase Gene of Klebsiella pneumoniae from Blood Stream Infections (BSI) by Conventional PCR and In-Silico Analysis to Understand the Mechanism of OXA Mediated Resistance

Madhan Sugumar, K. M. Kumar, Anand Manoharan, Anand Anbarasu, Sudha Ramaiah

published 19 Mar 2014

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Evaluating Molecular Mechanism of Hypotensive Peptides Interactions with Renin and Angiotensin Converting Enzyme

Rong He, Rotimi E. Aluko, Xing-Rong Ju

published 06 Mar 2014

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Structural Analysis of Viral Infectivity Factor of HIV Type 1 and Its Interaction with A3G, EloC and EloB

Kauê Santana da Costa, Elcio Leal, Alberto Monteiro dos Santos, Anderson Henrique Lima e Lima, Cláudio Nahum Alves, Jerônimo Lameira

published 26 Feb 2014

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Linker-Extended Native Cyanovirin-N Facilitates PEGylation and Potently Inhibits HIV-1 by Targeting the Glycan Ligand

Jia Chen, Dane Huang, Wei Chen, Chaowan Guo, Bo Wei, Chongchao Wu, Zhou Peng, Jun Fan, Zhibo Hou, Yongsheng Fang, Yifei Wang, Kaio Kitazato, Guoying Yu, Chunbin Zou, Chuiwen Qian, Sheng Xiong

published 27 Jan 2014

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Molecular Insights into the pH-Dependent Adsorption and Removal of Ionizable Antibiotic Oxytetracycline by Adsorbent Cyclodextrin Polymers

Yu Zhang, Xiyun Cai, Weina Xiong, Hao Jiang, Haitong Zhao, Xianhai Yang, Chao Li, Zhiqiang Fu, Jingwen Chen

published 21 Jan 2014

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Binding Mode Analyses and Pharmacophore Model Development for Stilbene Derivatives as a Novel and Competitive Class of α-Glucosidase Inhibitors

Yuno Lee, Songmi Kim, Jun Young Kim, Mahreen Arooj, Siu Kim, Swan Hwang, Byeong-Woo Kim, Ki Hun Park, Keun Woo Lee

published 21 Jan 2014

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Molecular Features Related to HIV Integrase Inhibition Obtained from Structure- and Ligand-Based Approaches

Luciana L. de Carvalho, Vinícius G. Maltarollo, Emmanuela Ferreira de Lima, Karen C. Weber, Kathia M. Honorio, Albérico B. F. da Silva

published 08 Jan 2014

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Anti-Prion Activity of a Panel of Aromatic Chemical Compounds: In Vitro and In Silico Approaches

Natalia C. Ferreira, Icaro A. Marques, Wesley A. Conceição, Bruno Macedo, Clarice S. Machado, Alessandra Mascarello, Louise Domeneghini Chiaradia-Delatorre, Rosendo Augusto Yunes, Ricardo José Nunes, Andrew G. Hughson, Lynne D. Raymond, Pedro G. Pascutti, Byron Caughey, Yraima Cordeiro

published 06 Jan 2014

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Combining Machine Learning Systems and Multiple Docking Simulation Packages to Improve Docking Prediction Reliability for Network Pharmacology

Kun-Yi Hsin, Samik Ghosh, Hiroaki Kitano

published 31 Dec 2013

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Exploration of Virtual Candidates for Human HMG-CoA Reductase Inhibitors Using Pharmacophore Modeling and Molecular Dynamics Simulations

Minky Son, Ayoung Baek, Sugunadevi Sakkiah, Chanin Park, Shalini John, Keun Woo Lee

published 30 Dec 2013

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Identification of Crucial Amino Acids in Mouse Aldehyde Oxidase 3 That Determine Substrate Specificity

Martin Mahro, Natércia F. Brás, Nuno M. F. S. A. Cerqueira, Christian Teutloff, Catarina Coelho, Maria João Romão, Silke Leimkühler

published 16 Dec 2013

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