基于AutoDock vina软件的药物设计学课程教学案例设计——以虚拟筛选细菌RNA聚合酶抑制剂为例  

Teaching Case Design in Drug Design Course base on AutoDock vina Software:Take Virtual Screening Bacterial RNA Polymerase Inhibitors as Example

作　　者：谭相端[1] 吕良[1] Tan Xiangduan;Lv Liang(College of Pharmacy,Guilin Medical University,Guilin 541199,China)

机构地区：[1]桂林医学院药学院,广西桂林541199

出　　处：《广东化工》2022年第11期222-224,共3页Guangdong Chemical Industry

基　　金：2020年度广西职业教育教学改革研究项目(GXGZJG2020B163)。

摘　　要：在药学本科生的药物设计学课程中,以细菌RNA聚合酶抑制剂的虚拟筛选为例,利用AutoDock vina软件对小分子化合物库进行分子对接虚拟筛选,用PyMOL和LigPlot软件进行结果分析。该教学案例的设计可以帮助学生理解基于分子对接的药物虚拟筛选方法,认识小分子抑制剂与靶蛋白的作用机制,帮助学生更好理解药物分子设计,有效调动学生的学习积极性,达到了提高教学质量的目的。In the drug design course of undergraduate students of pharmacy,we take the virtual screening bacterial RNA polymerase inhibitors as example,the active compounds were virtual screened from the compound database by molecular docking using AutoDock vina software,and analyzed by PyMOL and LigPlot software.The teaching case can help students understanding about the virtual screening based on the molecular docking,and the mechanism of action of small molecules and target,help students better understand drug molecular design,and can stimulate the student’s enthusiasm for learning and achieve the purpose of improving teaching quality.

关 键 词：教学改革 分子对接 AutoDock vina软件 虚拟筛选 药物化学 

分 类 号：G642[文化科学—高等教育学] R-4[文化科学—教育学]