基于UHPLC-QTOF-MS/MS和分子对接筛选紫菀中润肠通便的效应

目的 通过UHPLC-QTOF-MS/MS和分子对接技术阐明紫菀Aster tataricus中润肠通便作用的效应成分。方法 采用UHPLC-QTOF-MS/MS技术分析体内肠道内容物的成分，再利用SYBYL-X 2.0与Discovery Studio 4.0分子对接软件研究肠道内容物成分与M2受体、M3受体、蛋白激酶C(protein kinase C,PKC)蛋白的相互作用，明确各成分与靶标蛋白的结合强度。结果 体内肠道内容物中共鉴定出28个紫菀中的化学成分，有10个成分均可与M2受体、M3受体及PKC蛋白分子对接较好，其中astin J与3种靶标蛋白结合的平均打分值最高，这些成分均以非共价键方式与靶标蛋白结合，产生氢键、范德华力、经典作用力等相互作用。结论 紫菀中的astin J、asterin F、asterin A、异绿原酸A、异绿原酸B、异绿原酸C、绿原酸、槲皮素、山柰酚和木犀草素共10个成分可能是通过调节M受体及其下游信号通路PKC蛋白的表达发挥润肠通便的作用。

Screening effective components of laxative activity in Aster tataricus by UHPLC-QTOF-MS/MS and molecular docking

Objective To elucidate the effective components of laxative activity of Ziwan (Aster tataricus) by UHPLC-QTOF-MS/MS and molecular docking techniques. Methods UHPLC-QTOF-MS/MS technology was used to analyze the components of intestinal contents in vivo, and SYBYL-X 2.0 and Discovery Studio 4.0 molecular docking software were used to study the interaction of intestinal contents with M2 receptor, M3 receptor and PKC proteins. The binding strength of each component to the target protein was determined. Results A total of 28 chemical constituents were identified in the intestinal contents of A. tataricus, and 10 of them were well docked to the M2 receptor, M3 receptor and PKC proteins. Astin J had the highest average score for binding to the three target proteins, and all of them were non-covalently bound to the target proteins, to generate hydrogen bonds, van der Waals forces, classical forces and other interactions. Conclusion Astin J, asterin F, asterin A, isochlorogenic acid A, isochlorogenic acid B, isochlorogenic acid C, chlorogenic acid, quercetin, kaempferol and luteolin of A. tataricus may play a role in laxative activity by regulating the expression of M receptor and PKC proteins in the signaling pathway.