基于Auto Dock Vina软件的药物化学虚拟仿真实验构建与应用  

Construction and Application of Virtual Simulation Experiments with AutoDock Vina in Medicinal Chemistry

作　　者：李爱杰 姚祖福 刘建新 马洁瑶 赵峰 蒲洪 Li Aijie;Yao Zufu;Liu Jianxin;Ma Jieyao;Zhao Feng;Pu Hong(School of Pharmaceutical Sciences,Hunan University of Medicine,Huaihua 418000,China)

机构地区：[1]湖南医药学院药学院,湖南怀化418000

出　　处：《广东化工》2023年第16期237-240,共4页Guangdong Chemical Industry

基　　金：湖南省自然科学基金项目(2022JJ50294);湖南省教育厅科学研究项目(22B1036);湖南省高等学校教学改革研究项目(HNJG-2021-1225,HNJG-2022-1316);湖南医药学院教学改革研究项目(2021JG17,2022JG13)。

摘　　要：目前药物化学实验偏有机合成技能的培养,忽视了药物化学课程的主要内容。因此我们尝试在药物化学实验课程中构建Oseltamivir carboxylate与神经氨酸酶的分子对接虚拟仿真实验,帮助学生理解药物与靶蛋白的作用方式,提高学习兴趣。本研究通过提前发布学习视频、靶蛋白的下载与预处理、靶分子的结构获取与预处理、AutoDock vina参数设置与对接、Py MOL软件分析结果与图片制作以及学生PPT汇报结果等实验内容。该实验的实施将帮助学生掌握分子对接的基本技能,深入理解立体化学结构对药物与靶蛋白相互作用的影响,提高学生学习药物化学的兴趣,为AutoDock vina软件在药物化学教学中的应用提供参考。At present,medicinal chemistry experiment lays particular emphasis on the cultivation of organic synthesis skills,ignoring the main content of medicinal chemistry courses.In order to assist students in comprehending the mode of action of pharmaceuticals and target proteins,and to pique their interest in learning,we construct the molecular docking virtual simulation experiment of Oseltamivir carboxylate and Neuraminidase in the experimental course of medicinal chemistry.In this study,learning videos were made available in advance,along with the download and preprocessing of target proteins,the acquisition and preprocessing of target molecular structures,the setting of AutoDock vina parameters and docking,the analysis and picture-making by PyMOL software,students reported results with PPT.This experiment will help students master the fundamentals of molecular docking,comprehend the influence of stereochemistry structure on the interaction between drugs and target proteins,increase their interest in learning medicinal chemistry,and serve as a reference for the use of AutoDock vina software in medicinal chemistry education.

关 键 词：药物化学 AutoDock vina 分子对接 Oseltamivir carboxylate 神经氨酸酶 

分 类 号：R95[医药卫生—药学]