Molecular modelling and QSAR in the discovery of HIV-1 integrase inhibitors

Current Computer-Aided Drug Design

Volumn 3, Issue 3, 2007, Pages 214-233

  Almerico, Anna M ^a   Tutone, Marco ^a   Ippolito, Mario ^a   Lauria, Antonino ^a  

^a UNIVERSITY OF PALERMO   (Italy)

Author keywords

De novo design; Docking; HIV 1 integrase inhibitors; Molecular dynamics; Molecular modelling; Pharmacophore; QSAR

Indexed keywords

BINDING ENERGY; COMPUTATIONAL CHEMISTRY; DRUG THERAPY; ENZYME INHIBITION; MOLECULAR MODELING; PHARMACODYNAMICS;

CLINICAL UTILITY; DE NOVO DESIGN; DOCKING; HIV-1 INTEGRASE; HIV-1 INTEGRASE INHIBITOR; INTEGRASE; PHARMACOPHORES; PROTEASE INHIBITOR; QSAR; REVERSE-TRANSCRIPTASE;

MOLECULAR DYNAMICS;

1 (5 CHLOROINDOL 3 YL) 3 HYDROXY 3 (2H TETRAZOL 5 YL)PROPENONE; 1 [5 (4 FLUOROBENZYL) 2 FURYL] 3 (1,2,4 TRIAZOL 3 YL) 1,3 PROPANEDIONE; 6 NAPHTOIC ACID; AROMATIC AMIDE; BENZOIC ACID DERIVATIVE; BIS(HYDROXYETHYL)SULFONAMIDE SUBSTITUTED 1 AMINO 4 HYDROXYANTHRAQUINONE DERIVATIVE; CAFFEIC ACID PHENETHYL ESTER; CATECHOL DERIVATIVE; CHICORIC ACID DERIVATIVE; COUMARIN DERIVATIVE; CURCUMIN DERIVATIVE; DEPSIDE DERIVATIVE; DEPSIDONE DERIVATIVE; DIOXEPINONE DERIVATIVE; FLAVONE DERIVATIVE; INTEGRASE; INTEGRASE INHIBITOR; LICHEN ACID DERIVATIVE; N (4 FLUOROBENZYL) 8 HYDROXY 5 (TETRAHYDRO 2H 1,2 THIAZIN 2 YL) 1,6 NAPHTHYRIDINE 7 CARBOXAMIDE S,S DIOXIDE; NSC 115290; NSC 158393; QUINALIZARIN; QUINONE DERIVATIVE; SALICYLHYDRAZINE DERIVATIVE; STYRYLQUINOLINE DERIVATIVE; SULFONAMIDE; TETRACYCLINE DERIVATIVE; THIAZOLOTHIAZEPINE DERIVATIVE; TYRPHOSTIN DERIVATIVE; UNCLASSIFIED DRUG; UNINDEXED DRUG; VIRUS DNA;

BINDING SITE; CHEMOMETRICS; CLINICAL TRIAL; COMPARATIVE MOLECULAR FIELD ANALYSIS; COMPARATIVE MOLECULAR SIMILARITY INDICES ANALYSIS; COMPUTER SIMULATION; DRUG DESIGN; DRUG IDENTIFICATION; DRUG PROTEIN BINDING; ENZYME ACTIVE SITE; ENZYME ACTIVITY; ENZYME STRUCTURE; HUMAN; HUMAN IMMUNODEFICIENCY VIRUS 1 INFECTION; HYDROGEN BOND; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR MODEL; NONHUMAN; PHARMACOPHORE; PROTEIN PROCESSING; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REVIEW; STRUCTURE ANALYSIS; THREE DIMENSIONAL IMAGING;

EID: 59149100809     PISSN: 15734099     EISSN: None     Source Type: Journal    
DOI: 10.2174/157340907781695468     Document Type: Review

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