高等学校化学学报2018，Vol.39Issue(5)：971-976,6.DOI:10.7503/cjcu20170702
头孢西丁与金属β-内酰胺酶BcⅡ相互作用的光谱分析及分子动力学模拟
Mechanism Study on the Interaction Between Cefoxitin and Metal β-Lactamase BcⅡ Based on Spectroscopic Methods and Computional Simulations
摘要
Abstract
The interaction mechanism between cefoxitin(CFX)and metal β-lactamase BcⅡ was studied by synchronous fluorescence spectroscopy, three-dimensional fluorescence spectroscopy and molecular dynamics simulation. The results of fluorescence spectra show that CFX could induce the conformation changes of BcⅡduring their binding. The simulation results show that the conformational change of BcⅡ is an induction-fit process. Under the induction of CFX,the loops near the binding pocket of BcⅡmatch perfectly with the sub-strate by changing their conformation, and eventually form a cave-like hydrophobic pocket to facilitate the binding process and catalyze hydrolysis. This study may provide some valuable reference and inspiration for the development of new antibiotics to resist the hydrolysis of metal β-lactamases.关键词
金属β-内酰胺酶/头孢西丁/相互作用/荧光光谱/分子动力学模拟Key words
Metal β-lactamase/Cefoxitin/Interaction/Fluorescence spectroscopy/Molecular dynamics simulation分类
化学化工引用本文复制引用
史鹏辉,边六交..头孢西丁与金属β-内酰胺酶BcⅡ相互作用的光谱分析及分子动力学模拟[J].高等学校化学学报,2018,39(5):971-976,6.基金项目
国家自然科学基金(批准号:21075097)资助. Supported by the National Natural Science Foundation of China(No.21075097). （批准号:21075097）
