基于MOE软件的本科生专业综合实验项目设计——耐药性金黄色葡萄球菌FtsZ抑制剂的虚拟筛选与验证  

Innovative Comprehensive Experiment Design for Undergraduates Based on MOE Soft:Virtual Screening and Verification of FtsZ Inhibitors for Drug-Resistant Staphylococcus Aureus

作　　者：申光辉[1] 黎杉珊[1] 张志清[1] SHEN Guang-Hui;LI Shan-Shan;ZHANG Zhi-Qing(College of Food Science,Sichuan Agricultural University,Ya’an 625014,China)

机构地区：[1]四川农业大学食品学院,四川雅安625014

出　　处：《化学教育（中英文）》2023年第10期114-119,共6页Chinese Journal of Chemical Education

基　　金：四川省2021-2023年高等教育人才培养质量和教学改革项目“食品分析类课程群挑战性学习模式探索与实践”(JG2021-456);四川省科技成果转移转化示范项目“藤椒高值化综合利用关键技术转化与示范”(2022ZHCG0064);四川农业大学“双带头人”教师党支部书记工作室培育项目(2221996093)。

摘　　要：以耐药性金黄色葡萄球菌细丝温度敏感蛋白Z(FtsZ)抑制剂的虚拟筛选为例,在食品类专业综合实验课程教学中借助MOE软件,基于分子对接原理方法从花椒活性小分子库中筛选细菌FtsZ蛋白靶向抑制剂。通过配体小分子数据库的建立、受体蛋白质处理、对接参数设置、筛选结果评价和活性验证等内容,帮助学生系统掌握基于分子对接的活性分子虚拟初筛和活性验证工作流程,降低学生理解分子抑菌机制的难度,增强对跨学科交叉研究新手段的认识,拓展研究方法和创新能力。Based on MOE software,the virtual screening experiment of inhibitors derived from active substances of Zanthoxylum bungeanumagainst FtsZ of drug-resistant Staphylococcus aureus was designed as a teaching case in undergraduate comprehensive experimental course in food science major.Molecular docking simulation method was adopted to conduct the virtual screening of targeted inhibitors.Through the establishment of ligands molecule database,receptor preparation,docking parameter setting,evaluation of docking screening results and verification of antibacterial activity,students can comprehensively grasp the virtual screening of active molecules based on molecular docking and verification of inhibitors'antibacterial activity in vitro,reduce the difficulty for students to understand the molecular antibacterial mechanism,broaden their understanding of new means of interdisciplinary cross research,and enhance students'innovation practice ability.

关 键 词：MOE 虚拟筛选 分子对接 FtsZ抑制剂 

分 类 号：TS201.2-4[轻工技术与工程—食品科学] G642[轻工技术与工程—食品科学与工程]