Abstract: IspE is one the enzyme of non-mevalonate pathway in Mycobacterium tuberculosis and other pathogenic species. The non-mevalonate pathway synthesize isoprenoid precursor. The precursors of the isoprenoids are the isopentenyl diphosphate (IPP) and dimethylallyl pyrophosphate (DMAPP). IspE catalyzes the transfer of γ-phosphoryl group from ATP to 4-diphosphocytidyl-2C-methyl-d-erythritol (CDP-ME) resulting in 4-diphosphocytidyl-2C-methyl-D-erythritol-2-phosphate (CDP-ME2P). Water soluble C60 derivatives were collected from the literature and were docked into the active site of IspE. The docking results of C60 derivatives and ATP analogues were compared. It was found that all the C60-deivatives have a very good docking than ATP analogues AMP-PNP.
Keywords: IspE Inhibitors, Molecular docking, MD Simulation, ZINC database, MMPBSA analysis, Mycobacterium tuberculosis.
Title: Computational studies of C60-derivatives against IspE of Mycobacterium tuberculosis
Author: Eman Abdullah Almuqri, Mohammad Teimouri, Junaid Muhammad
International Journal of Life Sciences Research
ISSN 2348-313X (Print), ISSN 2348-3148 (online)
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