In Silico Characterization and Virtual Screening of GntR/HutC Family Transcriptional Regulator MoyR: A Potential Monooxygenase Regulator in Mycobacterium tuberculosis.

ABSTRACT: Mycobacterium tuberculosis is a well-known pathogen due to the emergence of drug resistance associated with it, where transcriptional regulators play a key role in infection, colonization and persistence. The genome of M. tuberculosis encodes many transcriptional regulators, and here we report an in-depth in silico characterization of a GntR regulator: MoyR, a possible monooxygenase regulator. Homology modelling provided a reliable structure for MoyR, showing homology with a HutC regulator DasR from Streptomyces coelicolor. In silico physicochemical analysis revealed that MoyR is a cytoplasmic protein with higher thermal stability and higher pI. Four highly probable binding pockets were determined in MoyR and the druggability was higher in the orthosteric binding site consisting of three c

SUBMITTER: Abeywickrama TD 

PROVIDER: S-EPMC8698889 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature