计算机辅助药物设计融入药物化学实验课教学——基于结构的高通量虚拟筛选实验用于新冠病毒PLpro抑制剂的发现  

Integrating Computer-aided Drug Design into Medicinal Chemistry Laboratory Teaching:A Structure-based High-throughput Virtual Screening Experiment for Discovering SARS-CoV-2 PLpro Inhibitors

作　　者：申翱 张羽 陶华 赵丽鑫 余细勇 Shen Ao;Zhang Yu;Tao Hua;Zhao Lixin;Yu Xiyong(School of Pharmaceutical Sciences,Guangzhou Medical University,Guangzhou 511436,China)

机构地区：[1]广州医科大学药学院,广东广州511436

出　　处：《广东化工》2025年第6期185-188,共4页Guangdong Chemical Industry

基　　金：广州国家实验室专项项目(GZNL2024A01013);国家重点研发计划战略性科技创新合作重点专项(2022YFE0209700)。

摘　　要：药物化学是药学专业的核心课程之一。为了帮助学生通过药物化学实验课了解计算机辅助药物设计这一前沿技术,我们设计了一个基于结构的高通量虚拟筛选实验,从含有5万多个小分子的化合物库中筛选可以抑制新冠病毒木瓜酶样蛋白酶(PLpro)的化合物。该实验可以帮助学生掌握分子对接的基本原理和使用分子对接技术进行虚拟筛选的基础操作方法,以及药物分子设计软件的使用和数据分析。通过实践练习,使学生了解药物设计和开发的原理,为培养药学创新人才奠定良好基础。Medicinal chemistry is one of the core courses in the pharmacy major.To help students understand the cutting-edge technology of computer-aided drug design through medicinal chemistry laboratory classes,we have designed a structure-based high-throughput virtual screening experiment.This experiment involves screening compounds from a library of over 50,000 small molecules to identify those that can inhibit the SARS-CoV-2 papain-like protease(PLpro).The experiment aims to help students grasp the basic principles of molecular docking,the fundamental operations of virtual screening using molecular docking techniques,the usage of drug design software,and data analysis.Through hands-on practice,students gain insight into the principles of drug design and development,laying a solid foundation for cultivating innovative talents in pharmacy.

关 键 词：药物化学实验课 计算机辅助药物设计 分子对接 虚拟筛选 新冠病毒 木瓜酶样蛋白酶 

分 类 号：R914[医药卫生—药物化学]