Computational Studies to Identify Potential Inhibitors Targeting the DprE1 Protein in Mycobacterium tuberculosis

Background: DprE1, which is a flavoenzyme, very important for cell wall biosynthesis in Mycobacterium tuberculosis (Mtb) and the pathogenesis, virulence, lethality, stress resistance of host. Drug-resistant challenging global human health issue, necessitating development novel, more effective treatment regimens without adverse effects. DprE1 represents potential therapeutic target. It was explored as drug target utilizing benzothiazoles (BTZ), are enormously anti-bacterial agents currently being anti-mycobacterial entities. Materials Methods: We used virtual screening bioactive molecules from PubChem ZINC databases targeting having thousands known anti-microbial activity. In present study, we selected 100 compounds most promising candidates to act inhibitors control this emerging condition infection. To identify six topranked compounds, molecular docking calculate binding affinities (ranging -8.3 10.0 kcal/mol) between various (C1-C6) protein. Results: Based on results an ADMET analysis, these chemicals safer candidates, neither AMES toxicity nor carcinogenicity when toxicological properties considered. Out 6 top-ranked compound exhibiting best affinity against (Pdb-id;4FEH) receptor further subjected dynamic simulation nanoseconds check stability trajectories by root-mean-square deviation (RMSD) fluctuation (RMSF) graphs interacting coordinates using Desmond Schrodinger Software. Conclusion: Our in-silico investigation identified potent protein Mtb, can be considered recommended lead tuberculosis.