title: Novel AI-2 quorum sensing inhibitors in Vibrio harveyi identified through structure-based virtual screening.
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.
authors.affiliation: Department of Medicinal Chemistry, Key Laboratory of Chemical Biology of Natural Products (MOE), School of Pharmacy, Shandong University, Jinan, Shandong, PR China.
authors.forename: Peng
authors.initials: P
authors.lastname: Zhu
authors.forename: Hanjing
authors.initials: H
authors.lastname: Peng
authors.forename: Nanting
authors.initials: N
authors.lastname: Ni
authors.forename: Binghe
authors.initials: B
authors.lastname: Wang
authors.forename: Minyong
authors.initials: M
authors.lastname: Li
mesh_terms: D000900:Anti-Bacterial Agents / Q000737:chemistry* / Q000494:pharmacology*; D001426:Bacterial Proteins / Q000737:chemistry / Q000378:metabolism*; D001665:Binding Sites; D018360:Crystallography, X-Ray; D015195:Drug Design; D006801:Humans; D062105:Molecular Docking Simulation; D010770:Phosphotransferases / Q000737:chemistry / Q000378:metabolism*; D011487:Protein Conformation; D053038:Quorum Sensing / Q000187:drug effects*; D014157:Transcription Factors / Q000737:chemistry / Q000378:metabolism*; D014733:Vibrio / Q000187:drug effects* / Q000254:growth & development / Q000378:metabolism; D014735:Vibrio Infections / Q000188:drug therapy
chemical_list: D000900:Anti-Bacterial Agents; D001426:Bacterial Proteins; D014157:Transcription Factors; D010770:Phosphotransferases; C090750:luxQ protein, Vibrio harveyi