Investigating the potential of DL25 Compound as a Novel Anti-Mycobacterial tuberculosis Agent: A comprehensive In Silico and In Vitro Analysis

In current time, due to the rapid proliferation of multidrug-resistant and extensively drug-resistant strains of Mycobacterium tuberculosis (M. tb), scientists are actively seeking new, safe, and effective compound. So, in silico and in vitro drug screening approaches have been more commonly used for discovery and development of lead compound, and have been proven useful for predicting the target, pharmacokinetics, and toxicities of prospective new compounds. In this study, we investigate the potential of the DL25 compound as a novel anti-mycobacterial agent through a comprehensive in silico and in vitro analysis. And also, identified potential target and possible interaction between DL25 compound and target protein. Computational investigation was conducted by using Deep-PK server, SwissADME server, Molecular docking, and Molecular dynamic simulation. According to computational analysis, ADMET result support safety and bioavailability features of DL25 compound for use as promising lead with further optimization. Furthermore, we identified possible potential DL25 compound targets by screening a group of 100 mycobacterial proteins that are essential for the growth and survival of bacteria. Three of the 100 identified target, LysA (Rv1293) , LpdA (Rv3303c) , and SecA1 (Rv3240) , were strongly proposed as optimal DL25 compound-target for M. tb , of which the first showed the highest comparative binding affinity to DL25 compound. This compound showed promising in vitro activity, which was supported by this in silico study.