羊踟蹰木藜芦烷类成分对细胞色素P450酶作用的虚拟研究

Virtual Study on the Mechanism of Action Between Grayane Diterpenoids from Rhodoendron molle G. Don and Cytochrome P450

采用Discovery Studio 2.5软件的CDOCKER和LibDock模块进行分子对接,对羊踟蹰木藜芦烷类成分与细胞色素P450酶几种亚型作用机制进行虚拟研究。以已知的和羊踟蹰木藜芦烷类成分作为配体,细胞色素P450酶的4种亚型CYP3A4、CYP2C9、CYP2E1和CYP1A2作为受体进行对接,并将对接结果进行打分,评判配体与受体的结合模式和亲和力,揭示其可能的作用机制。结果显示CYP2E1、CYP1A2为羊踟蹰木藜芦烷类成分的主要作用靶点。

The mechanism of action between grayane diterpenoids from Rhodoendron molle G.Don and cytochrome P450 was studied by molecular docking using CDOCKER and LibDock modules of Discovery Studio 2.5 software. Taking the known 16 grayane diterpenoids from Rhodoendron molle G.Don as ligands, CYP3A4, CYP2C9, CYP2E1 and CYP1A2 as receptors, dock with Discovery Studio 2.5, and the docking results were scored to evaluate the binding mode and affinity of ligands and receptors, and to reveal the possible mechanism of action. The results showed that CYP2E1 and CYP1A2 were the main targets for the action.