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Molecular docking

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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Toll-Like Receptor 7 Agonists: Chemical Feature Based Pharmacophore Identification and Molecular Docking Studies

Hui Yu, Hongwei Jin, Lidan Sun, Liangren Zhang, Gang Sun, Zhanli Wang, Yongchun Yu

published 20 Mar 2013

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Identification of Inhibitor Binding Site in Human Sirtuin 2 Using Molecular Docking and Dynamics Simulations

Sugunadevi Sakkiah, Mahreen Arooj, Manian Rajesh Kumar, Soo Hyun Eom, Keun Woo Lee

published 28 Jan 2013

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Substrate Recognition and Motion Mode Analyses of PFV Integrase in Complex with Viral DNA via Coarse-Grained Models

Jianping Hu, Ming Liu, Dianyong Tang, Shan Chang

published 24 Jan 2013

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Inhibition of P-Glycoprotein by HIV Protease Inhibitors Increases Intracellular Accumulation of Berberine in Murine and Human Macrophages

Weibin Zha, Guangji Wang, Weiren Xu, Xuyuan Liu, Yun Wang, Beth S. Zha, Jian Shi, Qijin Zhao, Phillip M. Gerk, Elaine Studer, Phillip B. Hylemon, William M. Pandak Jr, Huiping Zhou

published 23 Jan 2013

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Activation of Hydrogen Peroxide to Peroxytetradecanoic Acid Is Responsible for Potent Inhibition of Protein Tyrosine Phosphatase CD45

Alicja Kuban-Jankowska, Jack A. Tuszynski, Philip Winter, Magdalena Gorska, Narcyz Knap, Michal Wozniak

published 27 Dec 2012

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Identification of Novel Piperazinylquinoxaline Derivatives as Potent Phosphoinositide 3-Kinase (PI3K) Inhibitors

Peng Wu, Yi Su, Xianghong Guan, Xiaowen Liu, Jiankang Zhang, Xiaowu Dong, Wenhai Huang, Yongzhou Hu

published 14 Aug 2012

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Prediction of Molecular Targets of Cancer Preventing Flavonoid Compounds Using Computational Methods

Hanyong Chen, Ke Yao, Janos Nadas, Ann M. Bode, Margarita Malakhova, Naomi Oi, Haitao Li, Ronald A. Lubet, Zigang Dong

published 31 May 2012

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