In silico identification of potential inhibitors against Mycobacterial proteasome

Foremost barriers in eradicating tuberculosis (TB) are expansion in multi drug resistant, extensively drug resistant and confection of HIV and TB. There is an exigency of potential target as well as efficient anti-tuberculosis agents Mycobacterial proteasome acknowledged to be a satisfactory target having persistence property against human immune defence and obligatory for degradation of some vital proteins. Virtual screening and Molecular docking are the productive tools for quick prediction of lead compounds. So a library of 650 antimicrobial compounds from Enamine database were screened with PyRx virtual screening tool (open source software) and best selected compounds with higher docking affinity were further used for docking with Autodock vina to validate the results. Interactions of ligands and receptor residues were found out using Autodock Tool (ADT) and ligplot. Comparative analysis was carried out to predict the cytotoxicity against human proteasome. Two molecules with id Z1020863610 and Z106766984 were concluded to have favourable specifications to be a powerful drug like candidate so in vitro and in vivo affirmation are required to analyse the consistency of research.