分子对接在中药开发的应用现状与挑战  

Application status and challenges of molecular docking in development of traditional Chinese medicine

作　　者：杜海涛 王琳 丁洁 杜亚轩 王平[1] DU Hai-tao;WANG Lin;DING Jie;DU Ya-xuan;WANG Ping(Shandong Academy of Chinese Medicine,Ji′nan 250014,China;School of Pharmacy,Shandong University of Traditional Chinese Medicine,Ji′nan 250355,China;School of Traditional Chinese Medicine,Shenyang Pharmaceutical University,Shenyang 110016,China)

机构地区：[1]山东省中医药研究院,山东济南250014 [2]山东中医药大学药学院,山东济南250355 [3]沈阳药科大学中药学院,辽宁沈阳110016

出　　处：《中国中药杂志》2024年第3期671-680,共10页China Journal of Chinese Materia Medica

基　　金：山东省中医药科技项目(Q-2023023);济南市“新高校20条”项目(202228121);山东省重大科技创新工程项目(2020CXGC010505-04);中央引导地方科技发展专项(YDZX2021117);山东省重点研发计划项目(2021SFGC1205)。

摘　　要：中医药学是中国古代科学的瑰宝,也是打开中华文明宝库的钥匙。为将其“说清楚,讲明白”,相关药效物质基础及调控靶点的研究一直备受关注。分子对接技术是一种计算机辅助的药物设计方法,能够直观展示成分与靶点蛋白之间的相互作用关系。随着中药现代化的需求以及算法算力的更新,分子对接作为先导研究是中药新药研发的必然需求。该文总结近年来分子对接技术在中医药开发的研究进展,对于进一步推动中药活性成分的分子对接筛选研究提供一定的参考价值,为提高中药新药的研发提供思路与方法。Traditional Chinese medicine is precious treasure of ancient Chinese science and a key to unlocking the treasure trove of Chinese civilization.To elucidate the efficacy and mechanism of traditional Chinese medicines,scientists have been engaged in the research on the molecular basis and regulatory targets.Molecular docking is a computer-aided drug design method capable of visualizing the interaction between components and target proteins.With the progress in the modernization of traditional Chinese medicine and the advancement of algorithms and computing power,molecular docking has become an essential approach in the development of new traditional Chinese medicines.This article summarizes the recent research progress in molecular docking in the development of traditional Chinese medicine,aiming to provide valuable references for further screening of active components and offering insights for improving the development of new traditional Chinese medicines.

关 键 词：分子对接 活性成分 中药新药 靶点筛选 

分 类 号：R28[医药卫生—中药学]