Molecular-docking study of capsular regulatory protein in Streptococcus pneumoniae portends the novel approach to its treatment

Abstract

Molecular-docking study of capsular regulatory protein in Streptococcus pneumoniae portends the novel approach to its treatment Simrika Thapa1,2, Abdullah Zubaer1,21Swapnojaatra Bioresearch Laboratory, DataSoft Systems, Dhaka, Bangladesh, 2Department of Genetic Engineering and Biotechnology, Shahjalal University of Science and Technology, Sylhet, BangladeshAbstract: Streptococcus pneumoniae is the major pathogen that causes pneumonia in the pediatric population in Bangladesh and other developing countries. The capsule of this pathogen is the main virulent factor, the synthesis being governed by the capsular polysaccharide gene cluster that encodes for regulatory proteins such as CpsB. Studies have suggested CpsB to be a potential drug target in case of a high rate of vaccine failure as vaccines are intended to target only a few serotypes among 90 available ones. Thus the protein-targeted drug against CpsB is a good alternative to protect against pneumonia. In this study, homology modeling and validation of this protein was performed with certain bioinformatic tools which facilitate the execution of molecular docking against the ligands from the ZINC database. The two potential ligands bind substantially in the active site of this regulatory protein with considerable binding energy in the docking study, which means they could be considered good inhibitors. This study aims to understand the functional aspects of this and also to examine the development of a novel drug against pneumonia.Keywords: CpsB, drug target, homology modeling, docking, S. pneumoniae