Virtual Screening to Identify the Protein Network Interactions of Carica papaya Active Compounds with Endodontic Pathogens
Keywords:
Carica papaya, quercetin, binding affinity, anti-bacterial property, E. faecalis, F. nucleatum, P. micra.Abstract
Introduction
The Carica papaya plant possesses significant medicinal characteristics. The utilization of various components of papaya such as leaves, seeds, fruit, latex and other plant parts for medicinal purposes has been well-established and is practised on a global scale. The antibacterial properties of Carica papaya have been extensively documented. This study is to determine the interaction of phytochemical compounds of Carica papaya with endodontic pathogens using molecular docking methods.
Materials and Method
The protein interaction of 10 compounds from carica papaya was done against endodontic pathogens- Enterococcus faecalis V583, Fusobacterium nucleatum ATCC 10953 and P. micra using Stitch Software. The virulence properties of each protein interacting with the drug were tested using VirulentPred and the functional properties via VICMpred.
Results
Quercetin was found to be an active compound that strongly interacted with all three pathogens. Ferulic acid, myricetin, and caffeic acid interacted with proteins of E. faecalis V583 and F. nucleatum ATCC 10953, whereas other compounds did not interact. In P. micra, myricetin and prunasin interacted with proteins, and other compounds did not interact. Quercetin was found to interact with three crucial virulent proteins in E. faecalis and quercetin and myricetin was found to interact with two virulent proteins in P. micra.
Conclusion
The results obtained in this study suggest that bioactive compounds from Carica papaya may have potential to interact with bacterial proteins of three potential endodontic pathogens. These findings make it potentially suitable for the development of a new drug in the treatment of apical periodontitis.
