Identifying the Molecular Mechanics and Binding Dynamics Characteristics of Potent Inhibitors to HIV-1 Protease

Chemical Biology and Drug Design

Volumn 80, Issue 3, 2012, Pages 440-454

  Li, Dechang ^a,b   Liu, Ming S ^c,d   Ji, Baohua ^a,b   Hwang, Keh Chih ^b   Huang, Yonggang ^e  

^a BEIJING INSTITUTE OF TECHNOLOGY   (China)

^b TSINGHUA UNIVERSITY   (China)

^c CSIRO   (Australia)

^d HUDSON INSTITUTE OF MEDICAL RESEARCH   (Australia)

^e Northwestern University   (United States)

Author keywords

HIV 1 protease; Inhibition; Ligand binding pathways; Molecular dynamics; Quantitative structure and property relationship (QSPR); Virtual screening

Indexed keywords

4,7 DIBENZYL 2,3,4,5,6,7 HEXAHYDRO 5,6 DIHYDROXY 1,3 BIS[4 (HYDROXYMETHYL)BENZYL] 2H 1,3 DIAZEPIN 2 ONE; AHA 001; AHA 006; AHA 008; AHA 047; AMPRENAVIR; ATAZANAVIR; BAY 793; BEA 322; BEA 369; BEA 409; BEA 428; BEA 435; DARUNAVIR; HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE INHIBITOR; INDINAVIR; JG 272; JG 365; KYNOSTATIN 272; LOPINAVIR; MOZENAVIR; MSA 367; MVT 101; NELFINAVIR; QF 34; SAQUINAVIR; SD 146; TIPRANAVIR; UNCLASSIFIED DRUG; XK 263; XV 638;

ARTICLE; BINDING AFFINITY; DRUG BINDING SITE; DRUG RECEPTOR BINDING; DRUG STRUCTURE; HYDROGEN BOND; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULAR SIZE; PRIORITY JOURNAL; PROTEINASE INHIBITION; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

DRUG DESIGN; HIV INFECTIONS; HIV PROTEASE; HIV PROTEASE INHIBITORS; HIV-1; HUMANS; MOLECULAR DOCKING SIMULATION; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

HUMAN IMMUNODEFICIENCY VIRUS 1;

EID: 84864138268     PISSN: 17470277     EISSN: 17470285     Source Type: Journal    
DOI: 10.1111/j.1747-0285.2012.01417.x     Document Type: Article

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