Department of Microbiology, Universidade Federal de Viçosa (UFV), 36.570-900, Viçosa, MG, Brazil.
Department of Nutrition, Universidade Federal de Juiz de Fora (UFJF), 35.032-620, Governador Valadares, MG, Brazil.
Arch Microbiol. 2021 Nov;203(9):5491-5507. doi: 10.1007/s00203-021-02518-w. Epub 2021 Aug 21.
Chromobacterium violaceum is a Gram-negative, saprophytic bacterium that can infect humans and its virulence may be regulated by quorum sensing via N-acyl homoserine lactones. A virtual screening study with plant compounds and nonsteroidal anti-inflammatory drugs for inhibition of C. violaceum quorum sensing system has been performed. In vitro evaluation was done to validate the in silico results. Molecular docking showed that phytol, margaric acid, palmitic acid, dipyrone, ketoprofen, and phenylbutazone bound to structures of CviR proteins of different C. violaceum strains. Phytol presented higher binding affinities than AHLs and furanones, recognized inducers, and inhibitors of quorum sensing, respectively. When tested in vitro, phytol at a non-inhibitory concentration was the most efficient tested compound to reduce phenotypes regulated by quorum sensing. The results indicate that in silico compound prospection to inhibit quorum sensing may be a good tool for finding alternative lead molecules.
类臭单胞菌是革兰氏阴性腐生菌，可以感染人类，其毒力可能通过群体感应系统通过 N-酰基高丝氨酸内酯来调节。对植物化合物和非甾体抗炎药进行了抑制类臭单胞菌群体感应系统的虚拟筛选研究。进行了体外评估以验证计算机模拟结果。分子对接表明，叶绿醇、十八烷酸、棕榈酸、二吡咯酮、酮洛芬和保泰松分别与不同类臭单胞菌菌株的 CviR 蛋白结构结合。叶绿醇的结合亲和力高于群体感应的诱导剂和抑制剂 AHLs 和呋喃酮。在体外测试时，在非抑制浓度下，叶绿醇是测试化合物中最有效的一种，可降低群体感应调节的表型。结果表明，抑制群体感应的计算机化合物预测可能是寻找替代先导分子的良好工具。
