基于网络药理学及分子对接技术探讨参麦注射液活性成分对细胞色素P450的影响机制

Effect Mechanism of Active Components of Shenmai Injection on Cytochrome 450 Based on Network Pharmacology Approach and Molecular Docking Technology

目的探讨参麦注射液活性成分对细胞色素P450(CYP450)的影响机制。方法搜索网络药理学网上数据库参麦注射液中红参和麦冬的化学成分,并通过口服生物利用度(OB)和胃肠道吸收筛选其活性成分,作为分子对接的配体;检索相关文献,整理参麦注射液对CYP450酶有影响的亚型,作为分子对接的受体;通过Autodock Tools v 1.5.6软件对配体和受体进行分子对接。结果共筛选出155个参麦注射液的化学成分(红参88个、麦冬67个);以胃肠道吸收高和OB≥0.55为筛选标准,参考已有报道筛选参麦注射液活性成分对CYP450有影响的成分和药理作用较强的成分,共得到41个活性成分(红参27个、麦冬14个);筛选出参麦注射液对CYP450酶有影响的亚型共12个,其中5个亚型有晶体结构;对接结果较好的成分主要为红参的挥发油和皂苷类成分,麦冬的甾体皂苷类和高异黄酮类成分。结论参麦注射液活性成分通过影响CYP450酶的活性,从而发挥治疗心血管疾病和抗肿瘤作用。

Objective To investigate the effect mechanism of active components of Shenmai Injection on cytochrome P450(CYP450).Methods The chemical constituents of Talinum paniculatum and Ophiopogon japonicas in Shenmai Injection were searched through the online pharmacology database,and their active components were screened by oral bioavailability(OB)and gastrointestinal absorption,which were taken as the molecular docking ligands.According to the literature reports,the subtypes of Shenmai Injection affecting CYP450 enzyme were sorted out as the receptor of molecular docking.The ligand and receptor were docking by Autodock Tools v1.5.6 software.Results A total of 155 chemical components were obtained from Shenmai Injection(88 chemical components from Talinum paniculatum and 67 chemical components from Ophiopogon japonicus).According to the screening criteria of high gastrointestinal absorption and OB≥0.55,41 active components(27 chemical components from Talinum paniculatum and 14 chemical components from Ophiopogon japonicus)were obtained from the active components of Shenmai Injection that had an influence on CYP450 and had strong pharmacological effects.A total of 12 subtypes of CYP450 affected by Shenmai Injection were obtained,among which only five subtypes had crystal structure.The main components with good docking results were the volatile oil and saponins of Talinum paniculatum,the steroidal saponins and high isoflavones of Ophiopogon japonicus.Conclusion The active components of Shenmai Injection can affect the activity of CYP450 enzyme,thus play a role in affecting cardiovascular disease and tumor.