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

Volumn 54, Issue 2, 2014, Pages 621-633

  Xue, Weiwei ^a   Ban, Yihe ^a   Liu, Huanxiang ^b   Yao, Xiaojun ^a,b  

^a LANZHOU UNIVERSITY   (China)

^b LANZHOU UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; COMPUTATIONAL CHEMISTRY; DRUG INTERACTIONS; ENZYME ACTIVITY; FREE ENERGY; MOLECULAR DYNAMICS;

ACTIVE SITE RESIDUES; CLINICAL DEVELOPMENT; COMPUTATIONAL STUDIES; ENERGY DECOMPOSITION; ENERGY DECOMPOSITION ANALYSIS; INTERACTION NETWORKS; MOLECULAR DYNAMICS SIMULATIONS; SINGLE-SITE MUTATIONS;

VIRUSES;

ANTIVIRUS AGENT; INDOLE DERIVATIVE; MK 5172; MK-5172; MK-7009; NS3 PROTEIN, HEPATITIS C VIRUS; PROTEINASE INHIBITOR; QUINOXALINE DERIVATIVE; VANIPREVIR; VIRUS PROTEIN;

ANTIVIRAL RESISTANCE; ARTICLE; CHEMISTRY; DRUG ANTAGONISM; DRUG EFFECT; ENZYMOLOGY; GENETICS; HEPATITIS C VIRUS; METABOLISM; MOLECULAR DYNAMICS; MUTATION; PROTEIN CONFORMATION; THERMODYNAMICS;

ANTIVIRAL AGENTS; DRUG RESISTANCE, VIRAL; HEPACIVIRUS; INDOLES; MOLECULAR DYNAMICS SIMULATION; MUTATION; PROTEASE INHIBITORS; PROTEIN CONFORMATION; QUINOXALINES; THERMODYNAMICS; VIRAL NONSTRUCTURAL PROTEINS;

EID: 84890444876     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci400060j     Document Type: Article

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