背景 咖喱叶树（Murraya koenigii）是芸香科的一种热带至亚热带树木，原产于亚洲。研究表明，植物部分具有潜在的抗菌、抗氧化、抗真菌、止泻、抗糖尿病、抗癌和抗炎特性。变形链球菌是一种兼性厌氧革兰氏阳性球菌，是人类口腔的常见居民，可形成生物膜，导致龋齿。目的 本研究旨在分析 M. koenigii 中的植物化合物对口腔病原体 S. mutans 的抑制潜力。材料与方法制备蛋白质和配体，并使用Hex蛋白质对接服务器进行分子对接。 PyMOL 程序用于查看、分析和注释对接的复合物。使用 Way2Drug PASS Online 服务器预测药物的相互作用，包括作用机制和预测的不良反应。使用 SwissADME 在线服务器分析候选药物的吸收、分布、代谢、排泄和毒性特性。结果该研究确定 O-甲基墨里胺、koenigine、koenigicine 和 Murrayone 对变形链球菌的糖基转移酶蛋白具有抑制潜力。在对接分析的四种化合物中，koenigicine 的 E 分数最低，表明与受体有很强的相互作用。在分析的四种化合物中，Murrayone 具有较高的拓扑极性表面积评分，而所有四种化合物都具有相似的生物利用度评分。结论 这项研究得出的结论是，O-甲基墨里胺、koenigine、koenigicine 和 Murrayone 对变形链球菌表现出有效的抑制潜力。 M. koenigiileaf 提取物可在牙膏中用作抗菌剂，以保护牙齿免受龋齿的侵害。这些发现对于上述化合物在口腔健康应用中作为防龋剂的潜在用途非常重要。版权所有 © 2024，Uma Maheswari 等人。

Background The curry leaf tree, Murraya koenigii, 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. Streptococcus mutans 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 M. koenigii against the oral pathogen S. mutans. 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 S. mutans. 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 S. mutans. M. koenigiileaf 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.Copyright © 2024, Uma Maheswari et al.