Effect of the Allosteric Inhibitor Efavirenz on HIV-1 Reverse Transcriptase by Molecular Dynamics Simulation

Xian-Mei MENG;  ; Shao-Long ZHANG; Qing-Gang ZHANG

doi:10.3866/pku.whxb201511302

Effect of the Allosteric Inhibitor Efavirenz on HIV-1 Reverse Transcriptase by Molecular Dynamics Simulation

Acta Physico-Chimica Sinica ◽

10.3866/pku.whxb201511302 ◽

2016 ◽

Vol 32 (2) ◽

pp. 436-444

Author(s):

Xian-Mei MENG ◽

◽

Shao-Long ZHANG ◽

Qing-Gang ZHANG

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Reverse Transcriptase ◽

Dynamics Simulation ◽

Allosteric Inhibitor ◽

Hiv 1

Download Full-text

Molecular Docking and Molecular Dynamics Simulation Based Approach to Explore the Dual Inhibitor Against HIV-1 Reverse Transcriptase and Integrase

Combinatorial Chemistry & High Throughput Screening ◽

10.2174/1386207320666170615104703 ◽

2017 ◽

Vol 20 (8) ◽

Cited By ~ 11

Author(s):

Subhash Chander ◽

Rajan Kumar Pandey ◽

Ashok Penta ◽

Bhanwar Singh Choudhary ◽

Manish Sharma ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Reverse Transcriptase ◽

Dynamics Simulation ◽

Dual Inhibitor ◽

Simulation Based ◽

Hiv 1

Download Full-text

Drug Resistant Mechanism of Diaryltriazine Analog Inhibitors of HIV-1 Reverse Transcriptase Using Molecular Dynamics Simulation and 3D-QSAR

Chemical Biology & Drug Design ◽

10.1111/j.1747-0285.2010.01049.x ◽

2010 ◽

Vol 77 (1) ◽

pp. 63-74 ◽

Cited By ~ 3

Author(s):

Zeng Li ◽

Hao Zhang ◽

Yixue Li ◽

Jian Zhang ◽

Hai-Feng Chen

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Reverse Transcriptase ◽

3D Qsar ◽

Dynamics Simulation ◽

Drug Resistant ◽

Hiv 1

Download Full-text

Three-dimensional structure of HIV-1 VIF constructed by comparative modeling and the function characterization analyzed by molecular dynamics simulation

Organic & Biomolecular Chemistry ◽

10.1039/b612050d ◽

2007 ◽

Vol 5 (4) ◽

pp. 617 ◽

Cited By ~ 21

Author(s):

Wei Lv ◽

Zhenming Liu ◽

Hongwei Jin ◽

Xianghui Yu ◽

Liangren Zhang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Three Dimensional ◽

Comparative Modeling ◽

Dynamics Simulation ◽

Dimensional Structure ◽

Three Dimensional Structure ◽

Function Characterization ◽

Hiv 1

Download Full-text

Molecular dynamics simulation of HIV-1 protease in a crystalline environment and in solution. [Erratum to document cited in CA118(21):208404x]

Biochemistry ◽

10.1021/bi00063a035 ◽

1993 ◽

Vol 32 (12) ◽

pp. 3196-3196 ◽

Cited By ~ 2

Author(s):

D. M. York ◽

T. A. Darden ◽

L. G. Pedersen ◽

M. W. Anderson

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Crystalline Environment ◽

Hiv 1

Download Full-text

3D-QSAR, molecular docking, and molecular dynamics simulation of a novel thieno[3,4-d]pyrimidine inhibitor targeting human immunodeficiency virus type 1 reverse transcriptase

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2019.1697366 ◽

2019 ◽

Vol 38 (15) ◽

pp. 4567-4578 ◽

Cited By ~ 1

Author(s):

Han Chu ◽

Qing-xiu He ◽

Jun-wei Wang ◽

Ya-ting Deng ◽

Juan Wang ◽

...

Keyword(s):

Molecular Dynamics ◽

Human Immunodeficiency Virus ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Reverse Transcriptase ◽

Human Immunodeficiency Virus Type ◽

3D Qsar ◽

Dynamics Simulation ◽

Immunodeficiency Virus

Download Full-text

Insights of inhibition mechanism of sifuvirtide and MT-sifuvirtide against wild and mutant HIV-1 envelope glycoprotein41: a molecular dynamics simulation and binding free energy study

Molecular Simulation ◽

10.1080/08927022.2020.1716978 ◽

2020 ◽

Vol 46 (6) ◽

pp. 429-439

Author(s):

Iruthayaraj Ancy ◽

Magudeeswaran Sivanandam ◽

Raju Kalaivani ◽

Poomani Kumaradhas

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Dynamics Simulation ◽

Binding Free Energy ◽

Dynamics Simulation ◽

Inhibition Mechanism ◽

Hiv 1

Download Full-text

Binding modes of diketo-acid inhibitors of HIV-1 integrase: A comparative molecular dynamics simulation study

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2011.04.002 ◽

2011 ◽

Vol 29 (7) ◽

pp. 956-964 ◽

Cited By ~ 25

Author(s):

Meilan Huang ◽

Guy H. Grant ◽

W. Graham Richards

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Binding Modes ◽

Hiv 1

Download Full-text

Molecular Dynamics Simulation of HIV-1 gp41 and the N554D/S649A Double Mutation for Drug Resistance to Enfuvirtide

2009 3rd International Conference on Bioinformatics and Biomedical Engineering ◽

10.1109/icbbe.2009.5163084 ◽

2009 ◽

Author(s):

Jian Jun Tan ◽

Ting Guang Sun ◽

Wei Zu Chen ◽

Cun Xin Wang

Keyword(s):

Molecular Dynamics ◽

Drug Resistance ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Double Mutation ◽

Hiv 1

Download Full-text

New 1(2H)-phthalazinone derivatives as potent nonpeptidic HIV-1 protease inhibitors: molecular docking studies, molecular dynamics simulation, oral bioavailability and ADME prediction

Molecular Simulation ◽

10.1080/08927022.2015.1067808 ◽

2015 ◽

Vol 42 (8) ◽

pp. 628-641 ◽

Cited By ~ 2

Author(s):

Dariusz Sroczyński ◽

Zbigniew Malinowski ◽

Aleksandra K. Szcześniak ◽

Wanda Pakulska

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Protease Inhibitors ◽

Oral Bioavailability ◽

Docking Studies ◽

Dynamics Simulation ◽

Molecular Docking Studies ◽

Adme Prediction ◽

Hiv 1

Download Full-text

Anti-HIV-1 Activity Prediction of Novel Gp41 Inhibitors Using Structure-Based Virtual Screening and Molecular Dynamics Simulation

Molecular Informatics ◽

10.1002/minf.201600060 ◽

2016 ◽

Vol 36 (3) ◽

pp. 1600060 ◽

Cited By ~ 7

Author(s):

Saghi Sepehri ◽

Lotfollah Saghaie ◽

Afshin Fassihi

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

Dynamics Simulation ◽

Activity Prediction ◽

Anti Hiv ◽

Hiv 1

Download Full-text