Identification of hydantoin based Decaprenylphosphoryl-β-D-Ribose Oxidase (DprE1) inhibitors as antimycobacterial agents using computational tools.

ABSTRACT: Tuberculosis (TB) is one of the emerging infectious diseases in the world. DprE1 (Decaprenylphosphoryl-β-D-ribose 2'-epimerase), an enzyme accountable for mycobacterial cell wall synthesis was the first drug gable target based on discoveries of inhibitors via HTS (high throughput screening). Since then, many literature reports have been published so far enlightening varieties of chemical scaffolds acting as inhibitors of DprE1. Herein, in our present study, we have developed statistically robust GA-MLR (genetic algorithm multiple linear regression), atom-based as well as field based-3D-QSAR models. Both atom-based as well as field based-3D-QSAR models (internally as well as externally validated) were obtained with robust Training set, R² > 0.69 and Test set, Q² > 0.50

SUBMITTER: Mali SN 

PROVIDER: S-EPMC9525719 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature