Discovery of potential new InhA direct inhibitors based on pharmacophoreand 3D-QSAR analysis followed by in silico screening

European Journal of Medicinal Chemistry

Volumn 44, Issue 9, 2009, Pages 3718-3730

  Lu, Xiao Yun ^a   Chen, Ya Dong ^a   Jiang, Yong Jun ^b   You, Qi Dong ^a  

^a CHINA PHARMACEUTICAL UNIVERSITY   (China)

^b ZHEJIANG UNIVERSITY   (China)

Author keywords

3D QSAR; Docking; InhA; Pharmacophore; Pyrrolidine carboxamide; Virtual screening

Indexed keywords

AMIDE; ENOYL ACYL CARRIER PROTEIN REDUCTASE (NADH); ENOYL ACYL CARRIER PROTEIN REDUCTASE (NADH) INHIBITOR; OXIDOREDUCTASE INHIBITOR; PYRROLIDINE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; COMPARATIVE MOLECULAR FIELD ANALYSIS; COMPARATIVE MOLECULAR SIMILARITY INDICES ANALYSIS; COMPUTER MODEL; DATA BASE; DRUG CONFORMATION; DRUG SCREENING; ENZYME INHIBITOR INTERACTION; MOLECULAR DOCKING; MYCOBACTERIUM TUBERCULOSIS; PHARMACOPHORE; QUANTITATIVE STRUCTURE ACTIVITY RELATION; TUBERCULOSIS;

BINDING SITES; COMPUTER SIMULATION; ENOYL-(ACYL-CARRIER-PROTEIN) REDUCTASE (NADH); MODELS, MOLECULAR; MOLECULAR CONFORMATION; MYCOBACTERIUM TUBERCULOSIS; PROTEIN BINDING; PYRROLIDINES; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 67650450846     PISSN: 02235234     EISSN: 17683254     Source Type: Journal    
DOI: 10.1016/j.ejmech.2009.03.043     Document Type: Article

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