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Molecular docking

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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Pharmacophore Modeling and Virtual Screening for the Discovery of New type 4 cAMP Phosphodiesterase (PDE4) Inhibitors

Miaomiao Niu, Fenggong Dong, Shi Tang, Guissi Fida, Jingyi Qin, Jiadan Qiu, Kangbo Liu, Weidong Gao, Yueqing Gu

published 10 Dec 2013

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Molecular Mechanism of Inhibition of the Mitochondrial Carnitine/Acylcarnitine Transporter by Omeprazole Revealed by Proteoliposome Assay, Mutagenesis and Bioinformatics

Annamaria Tonazzi, Ivano Eberini, Cesare Indiveri

published 09 Dec 2013

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DB-02, a C-6-Cyclohexylmethyl Substituted Pyrimidinone HIV-1 Reverse Transcriptase Inhibitor with Nanomolar Activity, Displays an Improved Sensitivity against K103N or Y181C Than S-DABOs

Xing-Jie Zhang, Li-He Lu, Rui-Rui Wang, Yue-Ping Wang, Rong-Hua Luo, Christopher Cong Lai, Liu-Meng Yang, Yan-Ping He, Yong-Tang Zheng

published 25 Nov 2013

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Discovery and Characterization of a Novel Cyclic Peptide That Effectively Inhibits Ephrin Binding to the EphA4 Receptor and Displays Anti-Angiogenesis Activity

Xiaofeng Han, Yan Xu, Yilei Yang, Jingle Xi, Wang Tian, Srinivas Duggineni, Ziwei Huang, Jing An

published 12 Nov 2013

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Ligand Pose and Orientational Sampling in Molecular Docking

Ryan G. Coleman, Michael Carchia, Teague Sterling, John J. Irwin, Brian K. Shoichet

published 01 Oct 2013

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Structural Characterization of the Binding Interactions of Various Endogenous Estrogen Metabolites with Human Estrogen Receptor α and β Subtypes: A Molecular Modeling Study

Pan Wang, Campbell McInnes, Bao Ting Zhu

published 30 Sep 2013

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In Silico and In Vivo Anti-Malarial Studies of 18β Glycyrrhetinic Acid from Glycyrrhiza glabra

Komal Kalani, Jyoti Agarwal, Sarfaraz Alam, Feroz Khan, Anirban Pal, Santosh Kumar Srivastava

published 24 Sep 2013

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