Insight into the fundamental interactions between LEDGF binding site inhibitors and integrase combining docking and molecular dynamics simulations

Journal of Chemical Information and Modeling

Volumn 52, Issue 12, 2012, Pages 3245-3254

  De Luca, Laura ^a   Morreale, Francesca ^a   Chimirri, Alba ^a  

^a UNIVERSITY OF MESSINA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN BONDS; MOLECULAR DYNAMICS; PROTEINS;

ANTIRETROVIRAL DRUGS; BINDING FREE ENERGY; EXPERIMENTAL ACTIVITIES; GENERALIZED BORN SURFACE AREAS (GBSA); GOOD CORRELATIONS; MOLECULAR DYNAMICS SIMULATIONS; NATURALLY OCCURRING; PROTEIN-PROTEIN INTERACTIONS;

BINDING ENERGY;

INTEGRASE; INTEGRASE INHIBITOR; LENS EPITHELIUM DERIVED GROWTH FACTOR; LENS EPITHELIUM-DERIVED GROWTH FACTOR; P31 INTEGRASE PROTEIN, HUMAN IMMUNODEFICIENCY VIRUS 1; SIGNAL PEPTIDE;

ARTICLE; BINDING SITE; CHEMISTRY; DRUG DESIGN; DRUG EFFECT; HYDROGEN BOND; METABOLISM; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PROTEIN BINDING; PROTEIN CONFORMATION;

BINDING SITES; DRUG DESIGN; HIV INTEGRASE; HIV INTEGRASE INHIBITORS; HYDROGEN BONDING; INTERCELLULAR SIGNALING PEPTIDES AND PROTEINS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; PROTEIN CONFORMATION;

EID: 84871595039     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci300361e     Document Type: Article

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