通过分子对接及分子动力学模拟法探讨热毒宁治疗猴痘的可能机制

The possible mechanism of Reduning on monkeypox were studied by molecular docking and molecular dynamics simulation

目的:探究热毒宁用于治疗猴痘的可能性及可能作用靶点。方法:运用系统药理学方法查找并筛选热毒宁方剂中各中药的活性成分及对应靶点,以公共数据库查找猴痘相关基因,确定药物(热毒宁)与疾病(猴痘)的共享靶点。利用分子对接技术和分子动力学模拟技术筛选结合能力和稳定性较高的活性成分及靶点分子结合物。结果:豆甾醇与细胞色素P4503A4酶(CYP3A4)、槲皮素与表皮生长因子受体2(ERBB2)、β-谷甾醇与细胞色素P4502B6酶(CYP2B6)及β-谷甾醇与CYP3A4均具有较好的结合活性且均能展现良好的稳定性。结论:热毒宁可能通过介导CYP2B6、CYP3A4和ERBB2等靶点起到治疗猴痘的作用,热毒宁可能是临床上治疗猴痘的潜在药物。

Objective:To explore the possibility and possible target of Reduning in the treatmentof monkey pox.Methods:Systematic pharmacology method was used to search and screen the active componentsand corresponding targets of various Chinese medicines in Reduning prescription and monkeypox related genes were searched in public database to determine theshared targetsof drugs(Reduning)and diseases(monkeypox).Molecular docking technology and molecular dynamics simulation technology were used to screen the active components and target molecular conjugates with high binding ability and stability Results:Studies showed that stigmasterol and cytochrome P4503A4(CYP3A4),quercetin and epidermal growth factor receptor2(ERBB2),β-sitosterol and cytochrome P4502B6(CYP2B6)and β-sitosterol and CYP3A4 had high binding energies and showed good stability.Conclusion Reduning could treat monkeypox by mediating CYP2B6,CYP3A4,ERBB2 and other targets.Reduning may be a potential drug for clinical treatment of monkeypox.