Molecular insight on the binding of NNRTI to K103N mutated HIV-1 RT: molecular dynamics simulations and dynamic pharmacophore analysis

Bilal Nizami; Dominique Sydow; Gerhard Wolber; Bahareh Honarparvar

doi:10.1039/c6mb00428h

Molecular insight on the binding of NNRTI to K103N mutated HIV-1 RT: molecular dynamics simulations and dynamic pharmacophore analysis

Molecular BioSystems ◽

10.1039/c6mb00428h ◽

2016 ◽

Vol 12 (11) ◽

pp. 3385-3395 ◽

Cited By ~ 19

Author(s):

Bilal Nizami ◽

Dominique Sydow ◽

Gerhard Wolber ◽

Bahareh Honarparvar

Keyword(s):

Molecular Dynamics ◽

Drug Resistance ◽

Hiv Infection ◽

Molecular Dynamics Simulations ◽

Rapid Onset ◽

Hiv Therapy ◽

Dynamics Simulations ◽

Anti Hiv ◽

Hiv 1

Regardless of advances in anti-HIV therapy, HIV infection remains an immense challenge due to the rapid onset of mutation instigating drug resistance.

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Multiple Molecular Dynamics Simulations of the Inhibitor GRL-02031 Complex with Wild Type and Mutant HIV-1 Protease Reveal the Binding and Drug-Resistance Mechanism

Langmuir ◽

10.1021/acs.langmuir.0c02151 ◽

2020 ◽

Vol 36 (46) ◽

pp. 13817-13832

Author(s):

Ruige Wang ◽

Qingchuan Zheng

Keyword(s):

Molecular Dynamics ◽

Drug Resistance ◽

Molecular Dynamics Simulations ◽

Resistance Mechanism ◽

Wild Type ◽

Dynamics Simulations ◽

Hiv 1

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Comparative molecular dynamics simulations of HIV-1 integrase and the T66I/M154I mutant: Binding modes and drug resistance to a diketo acid inhibitor

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.20447 ◽

2005 ◽

Vol 59 (4) ◽

pp. 723-741 ◽

Cited By ~ 33

Author(s):

Alessandro Brigo ◽

Keun Woo Lee ◽

Federico Fogolari ◽

Gabriela Iurcu Mustata ◽

James M. Briggs

Keyword(s):

Molecular Dynamics ◽

Drug Resistance ◽

Molecular Dynamics Simulations ◽

Binding Modes ◽

Acid Inhibitor ◽

Dynamics Simulations ◽

Hiv 1

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Molecular dynamics simulations exploring drug resistance in HIV-1 proteases

Chinese Science Bulletin ◽

10.1007/s11434-010-3257-6 ◽

2010 ◽

Vol 55 (24) ◽

pp. 2677-2683 ◽

Cited By ~ 6

Author(s):

Hui Gu ◽

HaiFeng Chen ◽

DongQing Wei ◽

JingFang Wang

Keyword(s):

Molecular Dynamics ◽

Drug Resistance ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations ◽

Hiv 1

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Molecular Dynamics Simulations of HIV-1 Protease Suggest Different Mechanisms Contributing to Drug Resistance

Journal of Chemical Theory and Computation ◽

10.1021/ct049869o ◽

2005 ◽

Vol 1 (2) ◽

pp. 315-324 ◽

Cited By ~ 27

Author(s):

Florian Wartha ◽

Anselm H. C. Horn ◽

Heike Meiselbach ◽

Heinrich Sticht

Keyword(s):

Molecular Dynamics ◽

Drug Resistance ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations ◽

Hiv 1

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Exploring the drug resistance mechanism of active site, non-active site mutations and their cooperative effects in CRF01_AE HIV-1 protease: molecular dynamics simulations and free energy calculations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2018.1492459 ◽

2019 ◽

Vol 37 (10) ◽

pp. 2608-2626 ◽

Cited By ~ 2

Author(s):

Vasavi C.S. ◽

Ramasamy Tamizhselvi ◽

Punnagai Munusami

Keyword(s):

Molecular Dynamics ◽

Drug Resistance ◽

Free Energy ◽

Molecular Dynamics Simulations ◽

Active Site ◽

Resistance Mechanism ◽

Free Energy Calculations ◽

Cooperative Effects ◽

Dynamics Simulations ◽

Hiv 1

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Litchi chinensis-derived terpenoid as anti-HIV-1 protease agent: structural design from molecular dynamics simulations

Molecular Simulation ◽

10.1080/08927020802714841 ◽

2009 ◽

Vol 35 (8) ◽

pp. 673-680 ◽

Cited By ~ 9

Author(s):

Piyarat Nimmanpipug ◽

Vannajan S. Lee ◽

Peter Wolschann ◽

Supot Hannongbua

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Structural Design ◽

Litchi Chinensis ◽

Dynamics Simulations ◽

Anti Hiv ◽

Hiv 1

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Revealing the binding and drug resistance mechanism of amprenavir, indinavir, ritonavir, and nelfinavir complexed with HIV-1 protease due to double mutations G48T/L89M by molecular dynamics simulations and free energy analyses

Physical Chemistry Chemical Physics ◽

10.1039/c9cp06657h ◽

2020 ◽

Vol 22 (8) ◽

pp. 4464-4480

Author(s):

Rui-Ge Wang ◽

Hong-Xing Zhang ◽

Qing-Chuan Zheng

Keyword(s):

Molecular Dynamics ◽

Drug Resistance ◽

Free Energy ◽

Molecular Dynamics Simulations ◽

Resistance Mechanism ◽

Md Simulations ◽

Resistance Mechanisms ◽

Dynamics Simulations ◽

Hiv 1

MD simulations, MM-PBSA, and SIE analyses were used to investigate the drug resistance mechanisms of two mutations G48T and L89M in HIV-1 protease toward four inhibitors.

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Studies of drug resistance and the dynamic behavior of HIV-1 protease through molecular dynamics simulations

Drug Design ◽

10.1017/cbo9780511730412.008 ◽

2010 ◽

pp. 87-97

Author(s):

Fangyu Ding ◽

Carlos Simmerling

Keyword(s):

Molecular Dynamics ◽

Drug Resistance ◽

Molecular Dynamics Simulations ◽

Dynamic Behavior ◽

Dynamics Simulations ◽

Hiv 1

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Drug Resistance Mechanism of L10F, L10F/N88S and L90M mutations in CRF01_AE HIV-1 protease: Molecular dynamics simulations and binding free energy calculations

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2017.06.007 ◽

2017 ◽

Vol 75 ◽

pp. 390-402 ◽

Cited By ~ 7

Author(s):

C.S. Vasavi ◽

Ramasamy Tamizhselvi ◽

Punnagai Munusami

Keyword(s):

Molecular Dynamics ◽

Drug Resistance ◽

Free Energy ◽

Molecular Dynamics Simulations ◽

Binding Free Energy ◽

Resistance Mechanism ◽

Free Energy Calculations ◽

Binding Free Energy Calculations ◽

Dynamics Simulations ◽

Hiv 1

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Mechanism of Drug Resistance Due to N88S in CRF01_AE HIV-1 Protease, Analyzed by Molecular Dynamics Simulations

Journal of Medicinal Chemistry ◽

10.1021/jm061158i ◽

2007 ◽

Vol 50 (8) ◽

pp. 1768-1777 ◽

Cited By ~ 36

Author(s):

Hirotaka Ode ◽

Shou Matsuyama ◽

Masayuki Hata ◽

Tyuji Hoshino ◽

Junko Kakizawa ◽

...

Keyword(s):

Molecular Dynamics ◽

Drug Resistance ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations ◽

Hiv 1

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