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Molecular docking

A Comprehensive Insight into Binding of Hippuric Acid to Human Serum Albumin: A Study to Uncover Its Impaired Elimination through Hemodialysis

Nida Zaidi, Mohammad Rehan Ajmal, Gulam Rabbani, Ejaz Ahmad, Rizwan Hasan Khan

published 09 Aug 2013

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Optimization of Substituted 6-Salicyl-4-Anilinoquinazoline Derivatives as Dual EGFR/HER2 Tyrosine Kinase Inhibitors

Dong-Dong Li, Ya-Juan Qin, Jian Sun, Jing-Ran Li, Fei Fang, Qian-Ru Du, Yong Qian, Hai-Bin Gong, Hai-Liang Zhu

published 01 Aug 2013

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Synthesis, Structure and Antibacterial Activity of Potent DNA Gyrase Inhibitors: N′-Benzoyl-3-(4-Bromophenyl)-1H-Pyrazole-5-Carbohydrazide Derivatives

Juan Sun, Peng-Cheng Lv, Yong Yin, Rong-Ju Yuan, Jian Ma, Hai-Liang Zhu

published 29 Jul 2013

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Anti-Aggregating Effect of the Naturally Occurring Dipeptide Carnosine on Aβ1-42 Fibril Formation

Alessandra Aloisi, Amilcare Barca, Alessandro Romano, Sara Guerrieri, Carlo Storelli, Rosaria Rinaldi, Tiziano Verri

published 03 Jul 2013

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Epitope Mapping of M36, a Human Antibody Domain with Potent and Broad HIV-1 Inhibitory Activity

Chao Wan, Jianping Sun, Weizao Chen, Xiaohui Yuan, Huihui Chong, Ponraj Prabakaran, Dimiter S. Dimitrov, Yuxian He

published 11 Jun 2013

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Targeting Poly (ADP-Ribose) Polymerase Partially Contributes to Bufalin-Induced Cell Death in Multiple Myeloma Cells

He Huang, Yang Cao, Wei Wei, Wei Liu, Shao-Yong Lu, Yu-Bao Chen, Yan Wang, Hua Yan, Ying-Li Wu

published 07 Jun 2013

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Coarse-Grained/Molecular Mechanics of the TAS2R38 Bitter Taste Receptor: Experimentally-Validated Detailed Structural Prediction of Agonist Binding

Alessandro Marchiori, Luciana Capece, Alejandro Giorgetti, Paolo Gasparini, Maik Behrens, Paolo Carloni, Wolfgang Meyerhof

published 31 May 2013

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Substrate Specificity Provides Insights into the Sugar Donor Recognition Mechanism of O-GlcNAc Transferase (OGT)

Xiaofeng Ma, Pi Liu, Hui Yan, Hong Sun, Xiaoyan Liu, Feng Zhou, Lei Li, Yi Chen, Musleh M. Muthana, Xi Chen, Peng G. Wang, Lianwen Zhang

published 21 May 2013

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A Combination of Receptor-Based Pharmacophore Modeling & QM Techniques for Identification of Human Chymase Inhibitors

Mahreen Arooj, Sugunadevi Sakkiah, Songmi Kim, Venkatesh Arulalapperumal, Keun Woo Lee

published 26 Apr 2013

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Molecular Modeling Study for Inhibition Mechanism of Human Chymase and Its Application in Inhibitor Design

Mahreen Arooj, Songmi Kim, Sugunadevi Sakkiah, Guang Ping Cao, Yuno Lee, Keun Woo Lee

published 25 Apr 2013

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Prospecting for Novel Plant-Derived Molecules of Rauvolfia serpentina as Inhibitors of Aldose Reductase, a Potent Drug Target for Diabetes and Its Complications

Shivalika Pathania, Vinay Randhawa, Ganesh Bagler

published 17 Apr 2013

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Discovery of the Inhibitory Effect of a Phosphatidylinositol Derivative on P-Glycoprotein by Virtual Screening Followed by In Vitro Cellular Studies

Xavier Lucas, Silke Simon, Rolf Schubert, Stefan Günther

published 09 Apr 2013

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An Innovative Strategy for Dual Inhibitor Design and Its Application in Dual Inhibition of Human Thymidylate Synthase and Dihydrofolate Reductase Enzymes

Mahreen Arooj, Sugunadevi Sakkiah, Guang ping Cao, Keun Woo Lee

published 05 Apr 2013

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