Understanding of the drug resistance mechanism of hepatitis C virus NS3/4A to paritaprevir due to D168N/Y mutations: A molecular dynamics simulation perspective

Computational Biology and Chemistry ◽

10.1016/j.compbiolchem.2019.107154 ◽

2019 ◽

Vol 83 ◽

pp. 107154

Author(s):

Thitiya Boonma ◽

Bodee Nutho ◽

Thanyada Rungrotmongkol ◽

Nadtanet Nunthaboot

Keyword(s):

Molecular Dynamics ◽

Drug Resistance ◽

Hepatitis C Virus ◽

Hepatitis C ◽

Molecular Dynamics Simulation ◽

Resistance Mechanism ◽

Dynamics Simulation

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Correction: Comparative Molecular Dynamics Simulation of Hepatitis C Virus NS3/4A Protease (Genotypes 1b, 3a and 4a) Predicts Conformational Instability of the Catalytic Triad in Drug Resistant Strains

PLoS ONE ◽

10.1371/journal.pone.0116131 ◽

2014 ◽

Vol 9 (12) ◽

pp. e116131

Author(s):

Keyword(s):

Molecular Dynamics ◽

Hepatitis C Virus ◽

Hepatitis C ◽

Molecular Dynamics Simulation ◽

Catalytic Triad ◽

Dynamics Simulation ◽

Drug Resistant ◽

Resistant Strains ◽

Drug Resistant Strains

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Correction: Comparative Molecular Dynamics Simulation of Hepatitis C Virus NS3/4A Protease (Genotypes 1b, 3a and 4b) Predicts Conformational Instability of the Catalytic Triad in Drug Resistant Strains

PLoS ONE ◽

10.1371/journal.pone.0111263 ◽

2014 ◽

Vol 9 (10) ◽

pp. e111263

Author(s):

Keyword(s):

Molecular Dynamics ◽

Hepatitis C Virus ◽

Hepatitis C ◽

Molecular Dynamics Simulation ◽

Catalytic Triad ◽

Dynamics Simulation ◽

Drug Resistant ◽

Resistant Strains ◽

Drug Resistant Strains

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Molecular Dynamics Simulation of the Complex PBP-2x with Drug Cefuroxime to Explore the Drug Resistance Mechanism of Streptococcus suis R61

PLoS ONE ◽

10.1371/journal.pone.0035941 ◽

2012 ◽

Vol 7 (4) ◽

pp. e35941 ◽

Cited By ~ 10

Author(s):

Yan Ge ◽

Jiayan Wu ◽

Yingjie Xia ◽

Ming Yang ◽

Jingfa Xiao ◽

...

Keyword(s):

Molecular Dynamics ◽

Drug Resistance ◽

Molecular Dynamics Simulation ◽

Resistance Mechanism ◽

Streptococcus Suis ◽

Dynamics Simulation

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Nanoscale Molecular Dynamics Simulation and Free Energy Decomposition of Hepatitis C Virus and its Interaction with GTP

Materials Today Proceedings ◽

10.1016/j.matpr.2017.10.022 ◽

2018 ◽

Vol 5 (3) ◽

pp. 9067-9075

Author(s):

Gargi Tiwari ◽

Vishnudatt Pandey ◽

Rajendra Prasad Ojha

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Hepatitis C Virus ◽

Hepatitis C ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Energy Decomposition ◽

Free Energy Decomposition

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Analysis of the Resistance of Hepatitis C Virus NS5B Polymerase Inhibitors via Docking and Molecular Dynamics Simulation

Molecular Informatics ◽

10.1002/minf.201400048 ◽

2015 ◽

Vol 34 (2-3) ◽

pp. 78-83 ◽

Cited By ~ 2

Author(s):

Tanaporn Uengwetwanit ◽

Dina Robaa ◽

Wolfgang Sippl

Keyword(s):

Molecular Dynamics ◽

Hepatitis C Virus ◽

Hepatitis C ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Polymerase Inhibitors ◽

Ns5b Polymerase

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Comparative Molecular Dynamics Simulation of Hepatitis C Virus NS3/4A Protease (Genotypes 1b, 3a and 4a) Predicts Conformational Instability of the Catalytic Triad in Drug Resistant Strains

PLoS ONE ◽

10.1371/journal.pone.0104425 ◽

2014 ◽

Vol 9 (8) ◽

pp. e104425 ◽

Cited By ~ 9

Author(s):

Mitchell Kramer ◽

Daniel Halleran ◽

Moazur Rahman ◽

Mazhar Iqbal ◽

Muhammad Ikram Anwar ◽

...

Keyword(s):

Molecular Dynamics ◽

Hepatitis C Virus ◽

Hepatitis C ◽

Molecular Dynamics Simulation ◽

Catalytic Triad ◽

Dynamics Simulation ◽

Drug Resistant ◽

Resistant Strains ◽

Drug Resistant Strains

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Ion-dynamics in hepatitis C virus p7 helical transmembrane domains — a molecular dynamics simulation study

Biophysical Chemistry ◽

10.1016/j.bpc.2014.06.001 ◽

2014 ◽

Vol 192 ◽

pp. 33-40 ◽

Cited By ~ 17

Author(s):

Yi-Ting Wang ◽

Roman Schilling ◽

Rainer H.A. Fink ◽

Wolfgang B. Fischer

Keyword(s):

Molecular Dynamics ◽

Hepatitis C Virus ◽

Hepatitis C ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Transmembrane Domains ◽

Dynamics Simulation ◽

Ion Dynamics

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Molecular dynamics simulation of hepatitis C virus IRES IIId domain: structural behavior, electrostatic and energetic analysis

Journal of Molecular Modeling ◽

10.1007/s00894-003-0170-9 ◽

2004 ◽

Vol 10 (1) ◽

pp. 60-68 ◽

Cited By ~ 9

Author(s):

J�r�me Golebiowski ◽

Serge Antonczak ◽

Audrey Di-Giorgio ◽

Roger Condom ◽

Daniel Cabrol-Bass

Keyword(s):

Molecular Dynamics ◽

Hepatitis C Virus ◽

Hepatitis C ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Structural Behavior ◽

Energetic Analysis

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Revealing the drug resistance mechanism of saquinavir due to G48V and V82F mutations in subtype CRF01_AE HIV-1 protease: molecular dynamics simulation and binding free energy calculations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.2016486 ◽

2021 ◽

pp. 1-18

Author(s):

Vasavi C. S. ◽

Punnagai Munusami

Keyword(s):

Molecular Dynamics ◽

Drug Resistance ◽

Free Energy ◽

Molecular Dynamics Simulation ◽

Binding Free Energy ◽

Resistance Mechanism ◽

Free Energy Calculations ◽

Dynamics Simulation ◽

Binding Free Energy Calculations ◽

Hiv 1

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Computational Study on the Drug Resistance Mechanism against HCV NS3/4A Protease Inhibitors Vaniprevir and MK-5172 by the Combination Use of Molecular Dynamics Simulation, Residue Interaction Network, and Substrate Envelope Analysis

Journal of Chemical Information and Modeling ◽

10.1021/ci400060j ◽

2013 ◽

Vol 54 (2) ◽

pp. 621-633 ◽

Cited By ~ 38

Author(s):

Weiwei Xue ◽

Yihe Ban ◽

Huanxiang Liu ◽

Xiaojun Yao

Keyword(s):

Molecular Dynamics ◽

Drug Resistance ◽

Molecular Dynamics Simulation ◽

Protease Inhibitors ◽

Computational Study ◽

Resistance Mechanism ◽

Interaction Network ◽

Dynamics Simulation ◽

Residue Interaction ◽

Substrate Envelope

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