Exploring the drug resistance of V32I and M46L mutant HIV-1 protease to inhibitor TMC114: Flap dynamics and binding mechanism

Journal of Molecular Graphics and Modelling

Volumn 56, Issue , 2015, Pages 60-73

  Meher, Biswa Ranjan ^a   Wang, Yixuan ^a  

^a ALBANY STATE UNIVERSITY   (United States)

Author keywords

Double TMC114 bound complex; Drug resistance; HIV 1 protease; MM PBSA; Molecular dynamics simulation; TMC114

Indexed keywords

DRUG THERAPY; FREE ENERGY; GIBBS FREE ENERGY; MOLECULAR DYNAMICS;

DOUBLE TMC114 BOUND COMPLEX; DRUG RESISTANCE; HIV-1 PROTEASE; MM-PBSA; MOLECULAR DYNAMICS SIMULATIONS; TMC114;

BINDING ENERGY;

DARUNAVIR; HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE; MUTANT PROTEIN; HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE INHIBITOR; LIGAND; P16 PROTEASE, HUMAN IMMUNODEFICIENCY VIRUS 1; PROTEIN BINDING; SULFONAMIDE;

ANTIVIRAL RESISTANCE; ARTICLE; BINDING AFFINITY; CALCULATION; CONFORMATIONAL TRANSITION; CONTROLLED STUDY; DRUG BINDING SITE; DRUG PROTEIN BINDING; ENTROPY; ENZYME ACTIVE SITE; ENZYME ACTIVITY; ENZYME BINDING; MOLECULAR DYNAMICS; MUTATION; PROTEIN DEPLETION; PROTEIN INTERACTION; WILD TYPE; BINDING SITE; CHEMISTRY; ENZYMOLOGY; GENETICS; HUMAN IMMUNODEFICIENCY VIRUS 1; KINETICS; MOLECULAR DOCKING; MOLECULAR GENETICS; PROTEIN MOTIF; STATIC ELECTRICITY; THERMODYNAMICS;

HUMAN IMMUNODEFICIENCY VIRUS 1;

AMINO ACID MOTIFS; BINDING SITES; DARUNAVIR; DRUG RESISTANCE, VIRAL; HIV PROTEASE; HIV PROTEASE INHIBITORS; HIV-1; KINETICS; LIGANDS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; MOLECULAR SEQUENCE DATA; MUTATION; PROTEIN BINDING; STATIC ELECTRICITY; SULFONAMIDES; THERMODYNAMICS;

EID: 84920483209     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2014.11.003     Document Type: Article

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