3D QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies of fullerene-based HIV-1 PR inhibitors

Bioorganic and Medicinal Chemistry Letters

Volumn 18, Issue 23, 2008, Pages 6283-6289

  Durdagi, Serdar ^a,b   Mavromoustakos, Thomas ^a,c   Papadopoulos, Manthos G ^a  

^a INSTITUTE OF BIOLOGY   (Greece)

^b FREIE UNIVERSITÄT BERLIN   (Germany)

^c UNIVERSITY OF ATHENS   (Greece)

Author keywords

3D QSAR; CoMFA; CoMSIA; Fullerene; HIV 1 PR; Molecular docking; Molecular dynamics

Indexed keywords

FULLERENE DERIVATIVE; PROTEINASE INHIBITOR;

ARTICLE; BINDING AFFINITY; COMPARATIVE MOLECULAR FIELD ANALYSIS; COMPARATIVE MOLECULAR SIMILARITY INDICES ANALYSIS; DRUG STRUCTURE; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR MODEL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SIMULATION; STEREOCHEMISTRY;

AMINO ACIDS; ANTI-HIV AGENTS; ASPARTIC ENDOPEPTIDASES; BINDING SITES; COMPUTER SIMULATION; FULLERENES; HIV-1; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PROTEIN BINDING; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

HUMAN IMMUNODEFICIENCY VIRUS 1;

EID: 55549144296     PISSN: 0960894X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmcl.2008.09.107     Document Type: Article

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