基于虚拟筛选技术的药物化学创新性实验设计  

Innovative experimental design of medicinal chemistrybased on virtual screening technology

作　　者：高志刚 李悦青 宋其玲[1] 杨旭彤 王世盛[1] GAO Zhigang;LI Yueqing;SONG Qiling;YANG Xutong;WANG Shisheng(School of Chemical Engineering,Dalian University of Technology,Dalian 116024,China)

机构地区：[1]大连理工大学化工学院,辽宁大连116024

出　　处：《实验室科学》2024年第4期133-137,共5页Laboratory Science

基　　金：2020年辽宁省新工科项目(项目编号:ZL2020162);大连理工大学教改基金项目(项目编号:2019HG002)。

摘　　要：计算机辅助虚拟筛选是药物分子设计领域的一项重要技术,已被广泛应用到新药研发早期先导化合物发现过程中。基于上述背景,在药物化学实验中,为了提高制药工程专业学生对天然产物构效关系的理解,开设了消渴丸中活性成分虚拟筛选的实验项目。学生通过上机操作分子对接软件,针对特定靶标,学习从有活性的混合成分中虚拟筛选先导化合物的方法,并且能够从微观可视化的角度,深刻理解药物结构和活性靶点间形状匹配、相互作用匹配才能发挥作用。在虚拟实验计算结果分析中,学生通过查阅文献,进一步探讨计算结果与实验研究的关联性。本实验使学生能够意识到传统的中草药是药物研发的巨大资源,进而培养学生在新药开发中科学的思维能力和分析解决问题的能力。Computer-assisted virtual screening is an important technology in the field of drug molecular design,which has been widely used in the discovery of early lead compounds in new drug research and development.Based on the above background,we set up the virtual screening experiment for active ingredients in Xiaoke Pills in pharmaceutical chemistry experiment teaching.Students can learn the virtual screening method of lead compounds from mixed active ingredients for specific targets by operating molecular docking software on the computer.They can also understand the vital role of the shape matching and interaction matching between the drug structure and the target from the perspective of microscopic visualization.During the analysis of the virtual screening results,students can discuss the relationship between the calculation results and the experimental researches,based on literature searching.This virtual experiment enables students to realize that traditional Chinese herbal medicine is a huge resource for drug research and development.The course reform cultivates students’scientific thinking ability and solving problems ability in the development of new drugs.

关 键 词：计算机辅助虚拟筛选 药物化学实验 消渴丸 分子对接 

分 类 号：TP399[自动化与计算机技术—计算机应用技术]