CoMFA and CoMSIA 3D QSAR and docking studies on conformationally-restrained cinnamoyl HIV-1 integrase inhibitors: Exploration of a binding mode at the active site

Journal of Medicinal Chemistry

Volumn 45, Issue 4, 2002, Pages 841-852

  Buolamwini, John K ^a   Assefa, Haregewein ^a  

^a UNIVERSITY OF TENNESSEE HEALTH SCIENCE CENTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

1 (5 CHLOROINDOL 3 YL) 3 HYDROXY 3 (2H TETRAZO 5 YL)PROPENONE; ANTIVIRUS AGENT; CINNAMIC ACID DERIVATIVE; INTEGRASE INHIBITOR; UNCLASSIFIED DRUG;

ANALYTIC METHOD; ARTICLE; COMPARATIVE MOLECULAR FIELD ANALYSIS; COMPARATIVE MOLECULAR SIMILARITY INDICES ANALYSIS; COMPUTER MODEL; COMPUTER PREDICTION; COMPUTER SIMULATION; CORRELATION ANALYSIS; DRUG BINDING; DRUG CONFORMATION; ELECTRICITY; ENZYME ACTIVE SITE; ENZYME INHIBITOR INTERACTION; HUMAN IMMUNODEFICIENCY VIRUS 1; HUMAN IMMUNODEFICIENCY VIRUS INFECTION; HYDROGEN BOND; LIFE CYCLE; LIPOPHILICITY; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR MODEL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; THREE DIMENSIONAL IMAGING; VIRUS INHIBITION;

BINDING SITES; CINNAMATES; HIV INTEGRASE INHIBITORS; HIV-1; MODELS, MOLECULAR; PROTEIN BINDING; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 0037075132     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm010399h     Document Type: Article

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