Computational Discovery of Drug Targets and Potential Phytochemical Inhibitors for Porphyromonas gingivalis

Abstract

The current work attempts to discover some new drug targets in the case of Porphyromonas gingivalis ATCC 33277 using computational methods. The 245 numbers of selected essential genes in the case of bacteria P. gingivalis ATCC 33277 were obtained by searching the total no. of 463 genes available in the Database of Essential Genes (DEG) database by using Basic Local Alignment Search Tool (BLAST) tool against the Human (Homo sapiens) genome. Screening of the target molecule was performed based on (expectation) E-value, similarity score, and query coverage. Further, the gene interaction network was constructed by the STRING database, and potential hub genes were identified by the Cytohubba module of the Cytoscape tool. rplR gene encoding large ribosomal subunit protein was chosen as the target. Further receptor-based screening of traditional Chinese medicinal compounds using docking, toxicity, and molecular dynamics simulations identified Mulberroside C as a potential inhibitor. Since it is a computational work further experiment is necessary to validate the prediction.