Identification of inhibitors for the collagenase of Leptospira interrogans through docking and molecular simulation

Abstract

Leptospirosis is a neglected tropical zoonotic infection caused by Leptospira interrogans. Collagenase protein is a virulence factor for pathogenic L. interrogans, which facilitates its invasion into Homo sapiens. There is a paucity of chemical compounds that can inhibit the colonisation and infiltration of the pathogen into the host. We looked at the modelled collagenase from L. interrogans for docking studies with ligands and simulations in this study. Based on the results, 4-(3,4-Dihydroxyphenyl)-2-hydroxy-1H-phenalen-1-one, obtained from Musella lasiocarpa (Chinese Dwarf Banana) basically a nutraceuticals and terpene deoxyherqueinone from tea plants and Penicillium herquei was identified as having drug-like properties and demonstrated better binding within the active site pocket of collagenase during the course of protein–ligand docking and simulation. This selected phytochemical can be further taken up for wet-lab-based validation to provide a potential drug to curb this waterborne disease in the near future. © Indian National Science Academy 2024.