Identification of novel targets for HIV-1: Molecular dynamics simulation and binding energy calculations

Mapping Intimacies ◽

10.1063/1.5033294 ◽

2018 ◽

Author(s):

Vishnudatt Pandey ◽

Gargi Tiwari ◽

Vijaya Shri Mall ◽

Rakesh Kumar Tiwari ◽

R. P. Ojha

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Binding Energy ◽

Dynamics Simulation ◽

Energy Calculations ◽

Novel Targets ◽

Binding Energy Calculations ◽

Hiv 1

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Identification of potential plant-based inhibitor against viral proteases of SARS-CoV-2 through molecular docking, MM-PBSA binding energy calculations and molecular dynamics simulation

Molecular Diversity ◽

10.1007/s11030-021-10211-9 ◽

2021 ◽

Author(s):

Bhaskarjyoti Gogoi ◽

Purvita Chowdhury ◽

Nabajyoti Goswami ◽

Neelutpal Gogoi ◽

Tufan Naiya ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Binding Energy ◽

Dynamics Simulation ◽

Energy Calculations ◽

Viral Proteases ◽

Binding Energy Calculations

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In silico identification of potential inhibitors of key SARS-CoV-2 3CL hydrolase (Mpro) via molecular docking, MMGBSA predictive binding energy calculations, and molecular dynamics simulation

PLoS ONE ◽

10.1371/journal.pone.0235030 ◽

2020 ◽

Vol 15 (7) ◽

pp. e0235030 ◽

Cited By ~ 4

Author(s):

M. Iqbal Choudhary ◽

Muniza Shaikh ◽

Atia- tul-Wahab ◽

Atta- ur-Rahman

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Binding Energy ◽

In Silico ◽

Dynamics Simulation ◽

Energy Calculations ◽

In Silico Identification ◽

Potential Inhibitors ◽

Binding Energy Calculations

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Molecular dynamics simulation and free energy calculations of symmetric fluoro-substituted diol-based HIV-1 protease inhibitors

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2008.11.029 ◽

2009 ◽

Vol 899 (1-3) ◽

pp. 1-8 ◽

Cited By ~ 4

Author(s):

Jian-Zhong Chen ◽

Mao-You Yang ◽

Chang-Hong Yi ◽

Shu-Hua Shi ◽

Qing-Gang Zhang

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Dynamics Simulation ◽

Protease Inhibitors ◽

Free Energy Calculations ◽

Dynamics Simulation ◽

Energy Calculations ◽

Hiv 1

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In silico identification of potential inhibitors against main protease of SARS-CoV-2 6LU7 from Andrographis panniculata via molecular docking, binding energy calculations and molecular dynamics simulation studies

Saudi Journal of Biological Sciences ◽

10.1016/j.sjbs.2021.10.060 ◽

2021 ◽

Author(s):

Mayakrishnan Vijayakumar ◽

Balakarthikeyan Janani ◽

Priya Kannappan ◽

Senthil Renganathan ◽

Sameer Al-Ghamdi ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Binding Energy ◽

Dynamics Simulation ◽

Simulation Studies ◽

Main Protease ◽

In Silico Identification ◽

Potential Inhibitors ◽

Binding Energy Calculations

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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

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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

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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

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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

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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

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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

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