基于计算机模拟探讨六味地黄丸治疗骨关节炎的多成分-多靶点作用

Discussion on the multi-component and multi-target effect of LIUWEI DIHUANG pill in the treatment of osteoarthritis on the basis of computer simulation

目的:探讨六味地黄丸治疗骨关节炎的多成分-多靶点作用。方法:以六味地黄丸所含的183个化合物和与骨关节炎相关的13个靶点蛋白质为研究对象,利用描述符计算、主成分分析、分子对接等计算机模拟方法,分析六味地黄丸所含化合物的物理化学性质及其作用的靶点,并据此构建六味地黄丸多成分-多靶点作用网络。结果:六味地黄丸所含化合物具有多样的物理化学性质,这些化合物与治疗骨关节炎药物分子、类药分子具有相似的化学空间。六味地黄丸多成分-多靶点网络模型中每个化合物的平均靶点数为2.24,平均每个靶点与5个化合物相关联。结论:六味地黄丸治疗骨关节炎具有多成分、多靶点作用的特点,可能在治疗骨关节炎方面具有良好的应用前景。

Objective：To explore the multi-component and multi-target effect of LIUWEI DIHUANG pill in the treatment of osteoarthritis.Methods：One hundred and eighty-three compounds contained in the LIUWEI DIHUANG pill and 13 target proteins related to osteoarthritis were taken as research objects to analyze the phy-chemical property and targets of compounds contained in the LIUWEI DIHUANG pill through such computer simulation methods as descriptor calculation,principal component analysis and molecular docking,and the networks of multi-component and multi-target effects of LIUWEI DIHUANG pill were established.Results：The components contained in LIUWEI DIHUANG pill had various phy-chemical property,and these components were similar to drug molecules or drug-like molecules for the treatment of osteoarthritis in the chemical space.The average number of targets was 2.24 in each compound contained in the multi-component and multi-target network model of LIUWEI DIHUANG pill,and every target was related to 5 compounds on average.Conclusion：LIUWEI DIHUANG pill has multi-component and multi-target features in the treatment of osteoarthritis,and it will probably have good application prospect in osteoarthritis treatment.