Molecular dynamics approaches estimate the binding energy of HIV-1 integrase inhibitors and correlate with in vitro activity

Antimicrobial Agents and Chemotherapy

Volumn 56, Issue 1, 2012, Pages 411-419

  Johnson, Barry C ^a   Métifiot, Mathieu ^b   Pommier, Yves ^b   Hughes, Stephen H ^a  

^a NATIONAL CANCER INSTITUTE   (United States)

^b NATIONAL CANCER INSTITUTE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DOLUTEGRAVIR; ELVITEGRAVIR; INTEGRASE INHIBITOR; MK 0536; RALTEGRAVIR; UNCLASSIFIED DRUG;

ARTICLE; DNA DRUG COMPLEX; DRUG BINDING; HUMAN IMMUNODEFICIENCY VIRUS 1; IN VITRO STUDY; MOLECULAR DOCKING; MOLECULAR DYNAMICS; NONHUMAN; PRIORITY JOURNAL; WILD TYPE;

AMINO ACID SUBSTITUTION; BINDING SITES; DNA, VIRAL; DRUG DESIGN; DRUG RESISTANCE, VIRAL; HETEROCYCLIC COMPOUNDS, 3-RING; HIV INFECTIONS; HIV INTEGRASE; HIV INTEGRASE INHIBITORS; HIV-1; HUMANS; MOLECULAR DYNAMICS SIMULATION; MUTATION; PROTEIN BINDING; PYRROLIDINONES; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; QUINOLONES; SPUMAVIRUS; THERMODYNAMICS;

EID: 84455192537     PISSN: 00664804     EISSN: 10986596     Source Type: Journal    
DOI: 10.1128/AAC.05292-11     Document Type: Article

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