Structure-based rational design of novel hit compounds for pyruvate dehydrogenase multienzyme complex E1 components from Escherichia coli

Bioorganic and Medicinal Chemistry

Volumn 19, Issue 24, 2011, Pages 7501-7506

  Ren, Yanliang ^a   He, Junbo ^a   Feng, Lingling ^a   Liao, Xun ^a   Jin, Jing ^a   Li, Yongjian ^a   Cao, Yi ^a   Wan, Jian ^a   He, Hongwu ^a  

^a CENTRAL CHINA NORMAL UNIVERSITY   (China)

Author keywords

Fragment molecular orbital; Molecular dynamics simulation; Pyruvate dehydrogenase; Structure based molecular docking

Indexed keywords

2 METHYL 5 [[4 (PHENOXYMETHYL) 1H 1,2,3 TRIAZOL 1 YL]METHYL]2 METHYLPYRIMIDIN 4 AMINE; 2 METHYL 5 [[4 [(4 NITROPHENOXY)METHYL] 1H 1,2,3 TRIAZOL 1 YL]METHYL]2 METHYLPYRIMIDIN 4 AMINE; 4 [[1 [(4 AMINO 2 METHYLPYRIMIDIN 5 YL)METHYL] 1H 1,2,3 TRIAZOL 4 YL]METHOXY]BENZOIC ACID; 5 [[4 [(2 CHLORO 4 NITROPHENOXY)METHYL] 1H 1,2,3 TRIAZOL 1 YL]METHYL]2 METHYLPYRIMIDIN 4 AMINE; ETHYL 4 [[1 [(4 AMINO 2 METHYLPYRIMIDIN 5 YL)METHYL] 1H 1,2,3 TRIAZOL 4 YL]METHOXY]BENZOATE; OXIDOREDUCTASE; OXIDOREDUCTASE INHIBITOR; PYRUVATE DEHYDROGENASE MULTIENZYME COMPLEX E1; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CONTROLLED STUDY; DRUG DESIGN; DRUG PROTEIN BINDING; DRUG STRUCTURE; ENZYME ACTIVE SITE; ENZYME INHIBITION; ESCHERICHIA COLI; IC 50; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR MODEL; NONHUMAN;

CATALYTIC DOMAIN; CRYSTALLOGRAPHY, X-RAY; ENZYME INHIBITORS; ESCHERICHIA COLI; ESCHERICHIA COLI INFECTIONS; HUMANS; INHIBITORY CONCENTRATION 50; MOLECULAR DYNAMICS SIMULATION; PYRUVATE DEHYDROGENASE COMPLEX;

ESCHERICHIA COLI;

EID: 82255182994     PISSN: 09680896     EISSN: 14643391     Source Type: Journal    
DOI: 10.1016/j.bmc.2011.10.035     Document Type: Article

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