中药构效组学——以气滞胃痛颗粒抗炎镇痛作用为例

Structure-activity Omics of Traditional Chinese Medicine:A Case Study of Anti-inflammatory and Analgesic Effect of Qizhi Weitong Granules

中药的化学成分复杂、研究思路局限,导致其发挥药效的物质基础与作用机制尚不清楚,这也是我国传统中医药现代化发展面临的共性问题。计算机虚拟技术的引入为中医药研究提供了新的角度。该研究建立了构效组学的研究方法,在中药成分化学结构的基础上,运用计算机虚拟筛选技术,研究中药中不同种类化合物结构与药效之间的多组多效,组效对应关系,分析和预测中药及中药复方的物质基础及多靶点协同的作用机制,并以气滞胃痛颗粒的抗炎镇痛作用为例开展构效组学研究,为药效组分筛选、有效成分解析提供了支撑,为复方疗效的物质基础和作用机制研究及中药先导化合物的开发提供思路和方向,推动中药的现代研究和中医药的创新发展。

The complex chemical composition and limited research ideas of traditional Chinese medicine(TCM)have led to the unclear material basis and mechanism of the medicinal effects,which is a common problem hindering the modernization of TCM in China.The introduction of computer virtual technology has provided a new perspective for TCM research.In this study,we established the research method of structureactivity omics to study the relationships between the structures and effects of different compounds in TCM based on the chemical structures of TCM components and to analyze and predict the material basis and multitarget synergistic mechanism of TCM.Furthermore,a structure-activity omics study was carried out with the antiinflammatory and analgesic effects of Qizhi Weitong granules as an example.This study provides support for screening the pharmacodynamic components and analyzing the active ingredients of TCM and gives insights into the research on the material basis and mechanism of compound efficacy and the development of lead compounds of TCM,thus promoting the modern research and the innovative development of TCM.