Discovery of potent inhibitors targeting Vibrio harveyi LuxR through shape and e-pharmacophore based virtual screening and its biological evaluation

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• 作者：Sundaraj Rajamanikandan^a ; Jeyaraman Jeyakanthan^a ; Pappu Srinivasan^b ; ^{sri.bioinformatics@gmail.com}
• 关键词：Vibrio harveyi ; Quorum sensing ; e-Pharmacophore ; Shape based virtual screening ; In vitro assays
• 刊名：Microbial Pathogenesis
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：103
• 期：Complete
• 页码：40-56
• 全文大小：4702 K
• 卷排序：103

文摘

e-Pharmacophore model was developed using LuxR-3,4-dichloro-cinnamaldehyde complex. e-Pharmacophore- and shape-based virtual screening was carried out with ChemBridge database. Top 9 hits molecules were selected based on binding interaction, high docking score and ADMET prediction. The top most retrieved hit is biological evaluated and it showed anti-quorum sensing activity against Vibrio harveyi.