期刊论文

Wan, Jian

英文

Bioorganic & Medicinal Chemistry

0968-0896

2011

19

24

7501-7506

10.1016/j.bmc.2011.10.035

National Basic Research Program of China (973 Program)National Basic Research Program of China [2010CB126100]; Natural Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [20873049, 20872044, 21072073, 21172089, 20372023, 21172090]; Natural Science Foundation of Hubei ProvinceNatural Science Foundation of Hubei Province [2010CDB01202]; Program for Academic Leader in Wuhan Municipality [201150530150]; CCNU from the colleges' basic research and operation of MOEMinistry of Education, Singapore [CCNU09A01010, CCNU10C01002, CCNU10A02006]; PCSIRTProgram for Changjiang Scholars & Innovative Research Team in University (PCSIRT) [IRT0953]

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Pyruvate dehydrogenase multienzyme complex (PDHc) E1 component plays a pivotal role in cellular metabolism to convert the product of glycolysis (pyruvate) to acetyl-CoA, and has been reported as a potential target for anti-microbial and herbicide. In present study, based on the thiamin diphosphate (ThDP) site, four novel hit compounds with high inhibitory activity against the PDHc-E1 from Escherichia coli were firstly designed by using structure-based molecular docking methods. As expected, among four compounds, the compound 3a is the best inhi...