Discovery of a Novel Inhibitor Structure of Mycobacterium tuberculosis Isocitrate Lyase.

ABSTRACT: Tuberculosis remains a global threat to public health, and dormant Mycobacterium tuberculosis leads to long-term medication that is harmful to the human body. M. tuberculosis isocitrate lyase (MtICL), which is absent in host cells, is a key rate-limiting enzyme of the glyoxylic acid cycle and is essential for the survival of dormant M. tuberculosis. The aim of this study was to evaluate natural compounds as potential MtICL inhibitors through docking and experimental verification. Screening of the TCMSP database library was done using Discovery Studio 2019 for molecular docking and interaction analysis, with the putative inhibitors of MtICL, 3-BP, and IA as reference ligands. Daphnetin (MOL005118), with a docking score of 94.8 and -CDOCKER interacti

SUBMITTER: Duan C 

PROVIDER: S-EPMC9026967 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature