Determination of three dimensional structure of dentilisin, a virulence factor of Treponema denticola by homology modelling and identification of inhibitors for dentilisin

Sambandam Cecilia1, Sivabakya

Abstract

Hence the dentilisin produced by Treponema denticola is considered to be one of the important virulence factors involved in chronic periodontitis. Hence in the present study, an attempt has been done to screen important polyphenolic compounds that can effectively bind the dentilisin thereby these compounds can be considered as potential drug candidates in the control of chronic periodontitis. The three dimensional structure of dentilisin was predicted by homology modelling. The structures of 25 polyphenolic compounds are obtained from PubChem database. The OPEN BABEL software was used to convert sdf format to pdb format. Rapid virtual screenings of these compounds were performed in the docking tool iGEMDOCK v2.0. Based on the binding energy the four polyphenolic compounds were shortlisted for the further study. Four polyphenolic compounds viz., ellagic acid, flavoxate, myricetin and sylybin are found to excellent in binding dentilisin on accurate docking. These four compounds thus can have the ability to inhibit dentilisin.