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

Mitchell Kramer; Daniel Halleran; Moazur Rahman; Mazhar Iqbal; Muhammad Ikram Anwar; Salwa Sabet; Edward Ackad; Mohammad Yousef

doi:10.1371/journal.pone.0104425

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Peer-reviewed

Research Article

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

Mitchell Kramer,

Affiliation Department of Physics, College of Arts and Sciences, Southern Illinois University Edwardsville, Edwardsville, Illinois, United States of America
⨯
Daniel Halleran,

Affiliation Department of Physics, College of Arts and Sciences, Southern Illinois University Edwardsville, Edwardsville, Illinois, United States of America
⨯
Moazur Rahman,

Affiliation Drug Discovery and Structural Biology group, Health Biotechnology Division, National Institute for Biotechnology and Genetic Engineering (NIBGE), Faisalabad, Pakistan
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Mazhar Iqbal,

Affiliation Drug Discovery and Structural Biology group, Health Biotechnology Division, National Institute for Biotechnology and Genetic Engineering (NIBGE), Faisalabad, Pakistan
⨯
Muhammad Ikram Anwar,

Affiliation Drug Discovery and Structural Biology group, Health Biotechnology Division, National Institute for Biotechnology and Genetic Engineering (NIBGE), Faisalabad, Pakistan
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Salwa Sabet,

Affiliation Department of Zoology, Faculty of Science, Cairo University, Giza, Egypt
⨯
Edward Ackad,

Affiliation Department of Physics, College of Arts and Sciences, Southern Illinois University Edwardsville, Edwardsville, Illinois, United States of America
⨯
Mohammad Yousef

* E-mail: myousef@siue.edu

Affiliations Department of Physics, College of Arts and Sciences, Southern Illinois University Edwardsville, Edwardsville, Illinois, United States of America, Biophysics Department, Faculty of Science, Cairo University, Giza, Egypt
⨯

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

Mitchell Kramer,
Daniel Halleran,
Moazur Rahman,
Mazhar Iqbal,
Muhammad Ikram Anwar,
Salwa Sabet,
Edward Ackad,
Mohammad Yousef

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Published: August 11, 2014
https://doi.org/10.1371/journal.pone.0104425

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Proteases
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Crystal structure
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Molecular dynamics
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Hepatitis C virus
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Hydrogen bonding
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Antiviral therapy
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