Exploring the selectivity of auto-inducer complex with LuxR using molecular docking, mutational studies and molecular dynamics simulations

详细信息    查看全文

• 作者：Sundaraj Rajamanikandan^a ; Pappu Srinivasan^b ; ^{sri.bioinformatics@gmail.com}
• 关键词：Vibrio harveyi ; LuxR ; Molecular docking ; Molecular dynamics simulations ; Binding free energy ; Structure based virtual screening
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：5 March 2017
• 年：2017
• 卷：1131
• 期：Complete
• 页码：281-293
• 全文大小：4235 K
• 卷排序：1131

文摘

Evolutionary relationship between LuxR sequences of Vibrio species was analyzed. Selectivity of AHL into the binding site of LuxR was determined. Virtual screening was performed to select potent compounds against LuxR. HOMO and LUMO study is used to determine the charge transfer within the molecule. Pharmacokinetic properties of the selected hits are in the acceptable range.