分子对接技术在中药抗炎活性成分筛选和作用机制研究中的应用

Application of molecular docking in screening of anti-inflammatory constituents of traditional Chinese medicine and their mechanisms

抗炎中药在临床方面有着悠久的历史和独特的优势,但其药效物质基础和作用机制有待进一步深入系统地研究。近年来,随着计算机辅助药物设计和网络药理学概念的快速发展,分子对接技术被广泛用于研究小分子化合物与大分子生物受体间的相互作用、虚拟筛选中药的活性成分、预测中药复方有效部位群、确定活性化合物的靶标蛋白及阐明相关作用机制,并且众多分子对接结果在药理实验中业已得到了验证。本文将分子对接技术在中药抗炎活性成分筛选及抗炎靶标确定方面的应用作一综述,以供后续研究借鉴。

The anti-inflammatory traditional Chinese medicine（TCM） has a long history and special advantages in clinic,yet the chemical basis and related mechanism require further systematic study.With the development of computer-aided drug design and network pharmacology inrecent years,the molecular docking has been used widely to study the interactions of small molecules and macromolecular receptors in order to virtually screen the bioactive constituents of TCM,predict the active fractions,explore the related mechanism and identify the target.Many molecular docking results have been proved in pharmacological assays.This article reviews the molecular docking studies about the virtual screening and target identifications,so as to provide reference for follow-up studies.