基于分子对接的车前草抗炎机制研究

目的:优选车前草具抗炎作用的化学成分。方法:以计算机辅助药物设计(CADD)中的分子对接技术为研究方法,以多个具有明确晶体结构的环氧化酶复合物为靶点,对车前草所含34种化合物进行联合筛选研究。结果:车前草中多个化合物与靶点有互补作用,其中桃叶珊瑚苷、京尼平甙酸、梓醇等互补性较强的化合物与文献报道的实验活性值相一致,提示很可能是车前草最主要的抗炎物质。结论:将分子对接结合多靶点研究技术应用于车前草具抗炎作用化合物寻找中是可行的,同时也给中药复方的多作用靶点研究提供新的参考。

Molecular-dock Based Study on Anti-inflammatory Mechanism of Plantago Asiatica L

Objective：Studies on material basis of Plantago asiatica L＇s anti-inflammatory effects and optimization its chemical constituents.Methods： Take the Molecular-dock as research method,and several cyclooxygenase-complex with clear crystal structure were used as targets,research on 34 compounds of Plantago asiatica L was carried out.Results： Several compounds showed interaction to the targets,the aucubin,geniposidic-acid,catalpol among them had stronger interaction to the targets,and they were consistent with experimental results reported in literature,which suggested to be the most important anti-inflammatory materials.Conclusion： Application molecular-dock combining with multi-targets research technology in the search of Plantago asiatica L＇s anti-inflammatory compounds is feasible,and it can also provide a new reference for the study of multi-targets of Chinese herbal compounds.