Molecular modeling and residue interaction network studies on the mechanism of binding and resistance of the HCV NS5B polymerase mutants to VX-222 and ANA598

Antiviral Research

Volumn 104, Issue 1, 2014, Pages 40-51

  Xue, Weiwei ^a   Jiao, Pingzu ^b   Liu, Huanxiang ^b   Yao, Xiaojun ^a,c  

^a LANZHOU UNIVERSITY   (China)

^b LANZHOU UNIVERSITY   (China)

^c MACAU UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Macao)

Author keywords

Binding free energy calculation; HCV NS5B polymerase; MD simulation; Molecular docking; Mutation induced drug resistance; Residue interaction network

Indexed keywords

BINDING FREE ENERGY CALCULATION; HCV NS5B POLYMERASE; MD SIMULATION; MOLECULAR DOCKING; MUTATION-INDUCED DRUG RESISTANCE; RESIDUE INTERACTION NETWORK;

ANTIVIRAL AGENTS; BENZOTHIADIAZINES; BINDING SITES; CYCLOHEXANOLS; DRUG RESISTANCE, VIRAL; ENZYME INHIBITORS; HUMANS; HYDROGEN BONDING; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; MUTATION; PROTEIN BINDING; QUINOLONES; THIOPHENES; VIRAL NONSTRUCTURAL PROTEINS;

EID: 84893922355     PISSN: 01663542     EISSN: 18729096     Source Type: Journal    
DOI: 10.1016/j.antiviral.2014.01.006     Document Type: Article

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