基于分子对接技术探讨残黄片退黄作用机制

Discussion on Therapeutic Mechanism of Canhuang Tablets for Jaundice with Molecular Docking

目的:通过分子对接技术研究残黄片治疗黄疸的作用机制。方法:在中药系统药理学分析平台(TCMSP)中筛选残黄片的化学成分,从比较毒理基因组数据库(CTD)和Drug Bank数据库中搜集黄疸治疗相关靶点,利用Discovery Studio2016软件Lib Dock模块进行分子对接,分析成分和靶点的相互作用和网络特征。结果:分子对接发现残黄片37个成分与锁定的孕烷受体,雄烷受体,法尼醇X受体,环氧合酶-2,单胺氧化酶A,诱导型一氧化氮合酶等14个靶点作用较强,可通过调节胆红素代谢、调控胆汁酸合成与转运、抑制免疫与炎症反应、影响肝脏胶原形成等多个途径发挥治疗黄疸作用。成分-靶点作用网络分析发现,残黄片中穆坪马兜铃酰胺,氢化小檗碱,槲皮素,去甲氧基姜黄素,黄柏酮,姜黄素,黄麻甲苷,小檗浸碱,桤木酮,柚皮素共10个成分作用于7个以上靶点,可能为其退黄主要活性成分。结论:通过分子对接揭示了残黄片可能的退黄活性成分和作用机制,有助于后续质控标准的提升和退黄机制的研究。

Objective:To explore the mechanism of treatment of jaundice with Canhuang tablets by molecular docking.Method:The compounds of Canhuang tablets were screened in traditional Chinese medicine systems pharmacology database and analysis platform(TCMSP),and targets for treatment of jaundice were collected from the comparative toxicogenomics database(CTD)and DrugBank database.Molecular docking was carry out on the LibDock module of Discovery Studio 2016 software to evaluate the compound-target interaction,and network characteristics were analyzed.Result:A total of 37 compounds in Canhuang tablets had strong interaction on 14 targets,such as pregnane receptor(PXR),constitutive androstane receptor(CAR),farnesoid X receptor(FXR),et al.These targets played an important role in the treatment of jaundice by regulating bilirubin metabolism,regulating bile acid synthesis and transport,inhibiting immune and inflammatory response,and affecting the formation of collagen in the liver.The compound-target network analysis found that moupinamide,canadine,quercetin,demethoxycurcumin,obacunone,curcumin,corchoroside A,berlambine,alnustone,naringenin were the possible main active compounds of Canhuang tablets,which could interact with more than 7 targets.Conclusion:Molecular docking reveals the possible active compounds and the mechanism of treatment of jaundice with Canhuang tablets,and which is conducive to improvement of quality control standard of this preparation and study of its mechanism for jaundice.