An in Silico Analysis to Identify Proteins Targeted by Rosmarinic Acid in Common Dental Pathogens

Abstract

Introduction: A computational approach was used to discover the molecular targets of Rosmarinic acid (RA) in common dental pathogens. This research employed virtual simulations and data analysis to identify particular protein interactions and pathways influenced by RA. .

Objectives: The aim of this study was to provide valuable insights for developing targeted treatments against dental diseases such as caries and periodontitis.

Methods: The research utilized a computational design that employed multiple tools to detect the molecular targets of RA in five pathogens: Streptococcus mutans UA159, Enterococcus faecalis, and red complex pathogens viz., Porphyromonas gingivalis ATCC 33277, Tannerella forsythia ATCC 43037, Treponema denticola ATCC 35405. The STITCH tool was used to predict the potential protein targets of RA, while VIMCPred was used to identify the functional class of these protein targets. Additionally, BepiPred was used to predict the number of epitopes present in the virulent protein.

Results: Rosmarinic acid was discovered to interact with metabolism-related proteins of S. mutans. The serine protease HtrA was identified as the virulent protein. In E. faecalis, most of the targeted proteins belonged to the category of cellular processes. Interestingly, the virulent protein in E. faecalis was also found to be a serine protease. Multiple virulent factors have been identified in the red complex pathogens, including aminotransferase, alanyl dipeptidyl peptidase, and dipeptidyl peptidase in P. gingivalis, isoforms of trypsin domain/PDZ, hypothetical protein, and prolyl endopeptidase in T. denticola, and peptidase, S9A/B/C family, peptidase C13 family, and ATP-dependent Clp endopeptidase in T. forsythia.

Conclusions: The present study demonstrated potential molecular targets of RA in dental pathogens. The results indicated that RA can be developed as a therapeutic lead for caries and periodontal diseases as they target virulent proteins of the disease-causing pathogens. However, more intense experimental research is warranted to provide evidence of the effect of RA against important oro-dental pathogens.