Exploration of Mycobacterium tuberculosis structural proteome: An in-silico approach

Abstract

Pharmacophore approaches are of central contour in drug discovery. However, the dependence of ligand–based pharmacophore model on appropriate training set molecules and typical use of apo–protein or single protein–ligand complex for the construction of structure–based pharmacophore models might skip some vital information. Therefore, multiple–complex based approach was employed for the construction of pharmacophore models of the Mycobacterium structural proteome. Moreover, the strategy of clustering of common pharmacophore hypotheses was made to gain an insight about the pharmacophore–similarity across the protein classes and share of features among the inhibitors. Rationale behind the present work was to present the scenario of virtual screening and guiding principle for designing efficient inhibitor by taking into account the available pharmacophoric space.