Molecular modeling and designing of inhibitors against DevR (P9WMF8) protein of mycobacterium tuberculosis

Tuberculosis is a main health hazard throughout the world due to its multidrug resistance. The DevR-DosR belongs to two component regulatory system and they were reported to be more concerned in dormancy response of Mycobacterium tuberculosis. In the current study three dimensional structure of transcriptional regulatory protein DevR (Uniprot ID: P9WMF8) was predicted using modeler 9v 11. Few natural antituberculosis compounds from plants and few synthetic compounds which possess potential activity against multi drug resistant tuberculosis were selected by performing a thorough literature Search. Both Natural and Synthetic compounds were analyzed for drug likeliness based on the Lipinski’s rule of Five. Finally the compounds which strictly adhere to Lipinski’s rule were selected and Molecular docking was performed against DevR (P9WMF8) using Argus lab. Finally after the comparison of natural and Synthetic compounds, the natural compounds were predicted to have high binding interaction with DevR. This study serves as a potential insight to identify new drugs against Multi drug resistant tuberculosis.