In Silico Molecular Docking of Phytochemicals of Murraya koenigii Against Streptococcus mutans

• Published in: Curēus (Palo Alto, CA) Vol. 16; no. 2; p. e53679
• Main Authors: Uma Maheswari, Kancharla, Sankar, Sathish
• Format: Journal Article
• Language: English
• Published: United States Cureus Inc 05.02.2024; Cureus
• Subjects: Amino acids; Bacteria; Biofilms; Dental caries; Dentistry; Drug resistance; Hydrogen bonds; Integrative/Complementary Medicine; Ligands; Metabolism; Oral Medicine; Pathogens; Phytochemicals; Proteins; Software; India; streptococcus mutans; health; murraya koenigii; disease; dental
• ISSN: 2168-8184; 2168-8184
• DOI: 10.7759/cureus.53679

Background The curry leaf tree, , is a tropical to subtropical tree in the family Rutaceae that is native to Asia. The plant parts are shown to have potential antimicrobial, antioxidant, antifungal, antidiarrheal, antidiabetic, anticancer, and anti-inflammatory properties. is a facultative anaerobic, Gram-positive cocci, a common inhabitant of the human oral cavity that forms biofilms, contributing to dental caries. Aim The study aimed to analyze the inhibitory potential of phytocompounds in against the oral pathogen . Materials and methods The protein and ligand were prepared, and molecular docking was carried out using the Hex protein docking server. The PyMOL program was used to view, analyze, and annotate the docked complex. The interaction of the drug, including the mechanism of action, and predicted adverse effects were predicted using the Way2Drug PASS Online server. The absorption, distribution, metabolism, excretion, and toxicity properties of the drug candidates were analyzed using the SwissADME online server. Results The study identified O-methyl murrayamine, koenigine, koenigicine, and murrayone as having inhibitory potential against the glycosyltransferase protein of Among the four compounds analyzed for docking, koenigicine had the lowest E-score, indicating a strong interaction with the receptor. Among the four compounds analyzed, murrayone had a high topological polar surface area score, while all four compounds had similar bioavailability scores. Conclusion This study concluded that O-methyl murrayamine, koenigine, koenigicine, and murrayone exhibit potent inhibitory potential against . leaf extract can be used in toothpaste as an antibacterial agent to protect teeth against dental caries. These findings are important for the potential use of the above compound to act as an anticariogenic agent in oral health applications.