In-Silico Exploration of the StreptomeDB Database for Potential Irreversible DprE1 Inhibitors toward Antitubercular Treatment.

ABSTRACT: Tuberculosis (TB) is one of the most fatal infectious diseases. Decaprenylphosphoryl-D-ribose oxidase (DprE1), one of the key enzymes in the synthesis of arabinogalactan and lipoarabinomannan, has become a focal point for anti-TB drug discovery. An investigation of the StreptomeDB database, an extensive collection of natural products from Streptomyces species, yielded 63 nitro-containing compounds with strong potential as masked electrophiles for covalent inhibitors. The compounds are prepared and screened against DprE1. The reliability of AutoDock 4.2.6 software in predicting the covalent docking scores and poses of the DprE1 inhibitors is evaluated. StreptomeDB compounds exhibiting covalent docking scores lower than PBTZ169, the reference inhibitor, against DprE1 (calc. -7.8 kcal mol

SUBMITTER: Mahmoud DGM 

PROVIDER: S-EPMC12598795 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature