Rational Molecular Design of Inhibitors against Quorum-Sensing System

摘要：

　　New inhibitors of 3CO8 and 3OC12,which act as an initial signal molecule of the quorum sensing(QS)signalling cascade in Agrobacterium tumefaciens and Pseudomonas aeruginosa,respectively,have been developed.The inhibitor candidates were synthesized by substituting the head and tail portionofthe native ligands for 3OC8,3OC12 with a different group,and their docking poses and scores(binding energies)were predicted by the in silico modelling study.The newly designedligands gave better docking scores than those for the template molecules and good inhibition effects on TraR,LasR activity in the in vivo bioassay.Most of these synthesized compounds were found to be effective as quorum-sensing antagonists.Based on the successful modelling work,we are working on the design of de novo ligands for Staphylococcus aureus

关键词： Quorum-sensing Molecular docking biofilm formation autoinduction system FlexX and Surflex-Dock

作者: Hyung-Yeon Park Chan Kyung Kim

作者单位: Department of Chemistry and Chemical Engineering,Center for Design and Applications of Molecular Catalysts,Inha University,100 Inharo,Nam-gu,Incheon 22212,Korea

会议类型: 国际会议

会议名称: The 7th International Conference on Environmental Technology and Knowledge Transfer(第七届亚欧环境技术和知识转化国际研讨会(ICET2018))

会议地点: 合肥

会议语种:英文

页码: 225-230

在线出版日期: 2018-06-12（万方平台首次上网日期，不代表论文的发表时间）