Deciphering the chemical profile and pharmacological mechanism of Jinlingzi powder(金铃子散)against bile reflux gastritis using ultra-high performance liquid chromatography coupled with Q exactive focus mass spectrometry,network pharmacology,and molecular docking  

作　　者：REN Hui ZHAO Lintao GAO Kai YANG Yuanyuan CUI Xiaomin HU Jing CHEN Zhiyong LI Ye 

机构地区：[1]Institute of Traditional Chinese Medicine,Shaanxi Academy of Traditional Chinese Medicine,Xi'an 710003,China [2]Department of Traditional Chinese Medicine,Xi'an Institute for Food and Drug Control,Xi'an 710054,China

出　　处：《Journal of Traditional Chinese Medicine》2023年第6期1209-1218,共10页中医杂志（英文版）

基　　金：National Natural Science Foundation of China:a Feasibility Analysis of Porana Sinensis as a Substitute for Erycibes Caulis Based on "Variety,Quality,Property,Effect and Application" Integrated Research Model (No.81973419);Key Research and Development Program of Shaanxi:Study on Efficient and Comprehensive Utilization of Leaf Resources,a Traditional non-Medicinal Part of Bergenia scopulosa T.P.Wang (No.2022SF-544);Exploring the in vivo Pharmacoactive Substances of Jinlingzi Powder Against Experimental Bile Reflux Gastritis using Based on LC-MS Technique (No.2018SF-302);Study on Suitable Field Processing Methods of Potentilla glabra Loddvar mandshurica (Maxim.) Hand.-Mazz Based on the Diversified Evaluation Mode of "Ingredient-Efficacy"(No.2022SF-557);Xi’an Science and Technology Bureau Projects:Study on the in vivo Pharmacoactive Substances of Jinlingzi Powder in Preventing and Treating Liver Fibrosis in a Rat Model [No.2019115613YX011SF044(13)]

摘　　要：OBJECTIVE:To elucidate the chemical profile and the pharmacological mechanism by which Jinlingzi powder(金铃子散,JLZP)treats bile reflux gastritis(BRG).METHODS:A BRG model was established in rats by oral administration of the model solution.JLZP was orally administered for 35 d.Residual gastric rate and tumor necrosis factor(TNF)-α,interleukin(IL)-6,and gastrin levels in the serum were measured,and stomach tissues were collected for histopathological analysis.We used ultra-high performance liquid chromatography coupled with Q Exactive Focus mass spectrometry to identify the chemical ingredients in JLZP.Then,protein-protein interaction and herb-compound-target networks were constructed to screen potential bioactive compounds and targets.Kyoto Encyclopedia of Genes and Genomes pathway analysis was then performed to elucidate the pathway involved in the JLZP-mediated treatment of BRG.After constructing the core compound-target-pathway interaction network,molecular docking was performed to study the binding free energy of core bioactive compounds and two candidate targets[RAC-alpha serine/threonine-protein kinase(AKT1)and phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform(PIK3CA)].RESULTS:JLZP extracts significantly promoted gastric emptying,regulating the release of cytokines(TNF-αand IL-6)and improving gastrin secretion and mucosal repair.Fifty-six compounds were tentatively characterized in JLZP.Moreover,the network pharmacology and molecular docking results showed that alkaloids and flavonoids might be the bioactive compounds in JLZP that treat BRG.JLZP might improve mucosal repair during BRG progression by modulating the phosphatidylinositol-4,5-bisphosphate 3-kinase-protein kinase B,hypoxia inducible factor-1,mitogen-activated protein kinase,forkhead box O,TNF,and IL-17 signaling pathways.CONCLUSIONS:We elucidated the chemical constituents and the pharmacological mechanism of JLZP in treating BRG and provided a basis for clinical application.

关 键 词：bile reflux gastritis liquid chromatography coupled with mass spectrometry network pharmacology molecular docking simulation Jinlingzi powder 

分 类 号：R286.0[医药卫生—中药学] R285.5[医药卫生—中医学]