Virtual Screening of Inhibitors of Streptococcus mutans Biofilm from Lonicera japonica flos and Activity Validation

被引：0

作者：

Liu, Ping ^{[1
]}

Wang, Lin ^{[1
]}

Song, Ya ^{[1
]}

Pei, Hairun ^{[1
]}

Cao, Xueli ^{[1
]}

机构：

[1] Beijing Technol & Business Univ, Beijing Adv Innovat Ctr Food Nutr & Human Hlth, Beijing 100048, Peoples R China

来源：

ACS MEDICINAL CHEMISTRY LETTERS | 2024年 / 15卷 / 06期

基金：

北京市自然科学基金;

关键词：

Virtual screening; Molecular docking; Streptococcus mutans biofilm; Lonicerajaponica flos; Inhibitory components; Targetproteins; SEQUENCE-ANALYSIS; CRYSTAL-STRUCTURE; PROTEIN; DOMAIN;

D O I：

10.1021/acsmedchemlett.4c00051

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

In this study, potential inhibitors of Streptococcus mutans biofilm were screened from Lonicera japonica flos using semiflexible molecular docking. A total of 88 metabolites from L. japonica flos and 14 biofilm-related proteins of S. mutans were analyzed, and 25 compounds were initially screened out. Subsequently, 9 compounds with higher availability were subjected to experimental validation, confirming that 6 of them effectively inhibit the S. mutans biofilm formation. Notably, chlorogenic acid was found to potentially disrupt the GbpC protein, which plays a role in the sucrose-dependent adhesion pathway. Similarly, oleanolic acid appeared to impede the adhesin P1 protein involved in the sucrose-independent adhesion mechanism, corroborating the computational predictions. The results of this study provide essential insights for leveraging L. japonica flos in the creation of dental-care-related products and food items aimed at oral health.

引用

页码：781 / 790

页数：10

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