Identification of Mycobacterium tuberculosis BioA inhibitors by using structure-based virtual screening.

ABSTRACT:

Background

7,8-Diaminopelargonic acid synthase (BioA), an enzyme of biotin biosynthesis pathway, is a well-known promising target for anti-tubercular drug development.

Methods

In this study, structure-based virtual screening was employed against the active site of BioA to identify new chemical entities for BioA inhibition and top ranking compounds were evaluated for their ability to inhibit BioA enzymatic activity.

Results

Seven compounds inhibited BioA enzymatic activity by greater than 60% at 100 μg/mL with most potent compounds being A36, A35 and A65, displaying IC₅₀ values of 10.48 μg/mL (28.94 μM), 33.36 μg/mL (88.16 μM) and 39.17 μg/mL (114.42 μM), respectively. Compounds A65 and A35 inhibited Mycobacterium tuberculosis (M. tuberculosis)

SUBMITTER: Singh S 

PROVIDER: S-EPMC5935190 | biostudies-literature | 2018

REPOSITORIES: biostudies-literature