Rational questing for potential novel inhibitors of FabK from Streptococcus pneumoniae by combining FMO calculation, CoMFA 3D-QSAR modeling and virtual screening

Journal of Molecular Modeling

Volumn 17, Issue 6, 2011, Pages 1483-1492

  Zhang, Qingye ^a   Yu, Chan ^a   Min, Jun ^a   Wang, Yan ^a   He, Jin ^a   Yu, Ziniu ^a  

^a HUAZHONG AGRICULTURAL UNIVERSITY   (China)

Author keywords

Enoyl acyl carrier protein reductase; FabK; Fatty acid biosynthesis; QSAR; Virtual screening

Indexed keywords

ANTIBIOTIC AGENT; ENOYL ACYL CARRIER PROTEIN REDUCTASE (NADH); FABK PROTEIN; OXIDOREDUCTASE INHIBITOR; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; COMPARATIVE MOLECULAR FIELD ANALYSIS; CONTROLLED STUDY; DRUG TARGETING; IC 50; MOLECULAR DOCKING; NONHUMAN; PRIORITY JOURNAL; PROTEIN ANALYSIS; STREPTOCOCCUS PNEUMONIAE; X RAY CRYSTALLOGRAPHY;

ALGORITHMS; BACTERIAL PROTEINS; BINDING SITES; COMPUTER SIMULATION; DRUG DISCOVERY; ELECTROCHEMISTRY; ELECTRONS; ENOYL-(ACYL-CARRIER-PROTEIN) REDUCTASE (NADH); ENZYME INHIBITORS; HYDROGEN BONDING; MODELS, MOLECULAR; PROTEIN STRUCTURE, TERTIARY; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; STREPTOCOCCUS PNEUMONIAE; SURFACE PROPERTIES; THERMODYNAMICS;

STREPTOCOCCUS PNEUMONIAE;

EID: 79958146739     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-010-0847-9     Document Type: Article

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