通过基于结构的虚拟筛选鉴定 Harveyi 弧菌中的新型 AI-2 群体感应抑制剂。

Novel AI-2 quorum sensing inhibitors in Vibrio harveyi identified through structure-based virtual screening.

机构信息

Department of Medicinal Chemistry, Key Laboratory of Chemical Biology of Natural Products (MOE), School of Pharmacy, Shandong University, Jinan, Shandong, PR China.

出版信息

Bioorg Med Chem Lett. 2012 Oct 15;22(20):6413-7. doi: 10.1016/j.bmcl.2012.08.062. Epub 2012 Aug 24.

DOI:10.1016/j.bmcl.2012.08.062

PMID:22963763

Abstract

In this letter, a high-throughput virtual screening was accomplished to identify potent inhibitors against AI-2 quorum sensing on the basis of Vibrio harveyi LuxPQ crystal structure. Seven compounds were found to inhibit AI-2 quorum sensing with IC(50) values in the micromolar range, and presented low cytotoxicity or no cytotoxicity in V. harveyi.

摘要

在这封信中，基于 Harveyi Vibrio LuxPQ 晶体结构，进行了高通量虚拟筛选，以鉴定针对 AI-2 群体感应的有效抑制剂。发现七种化合物具有抑制 AI-2 群体感应的作用，IC50 值在微摩尔范围内，并且在 Harveyi Vibrio 中表现出低细胞毒性或无细胞毒性。