Investigation of Pharmacodynamic Components of Allii Macrostemonis Bulbus in Treatment of Hyperlipidemia by Ultra-Performance Liquid Chromatography-Quadrupole Time-of-Flight Mass Spectrometry and Targeted Network Pharmacology Combined with Molecular Docking
10.19756/j.issn.0253-3820.241013
- VernacularTitle:基于超高效液相色谱-四极杆飞行时间质谱和靶向网络药理学技术结合分子对接研究薤白治疗高血脂症的药效成分
- Author:
Yi-Kai WANG
1
;
Jin-Xu DONG
;
Yu-Tao BAI
;
Rui WANG
;
Xin HUANG
;
Chang-Bao CHEN
;
Hao YUE
;
Tong LIU
;
De-Hui YANG
Author Information
1. 长春中医药大学薤白研究所,长春 130117
- Keywords:
Ultra-performance liquid chromatography-quadrupole time-of-flight mass spectrometry;
Targeted network pharmacology;
Molecular docking;
Allii Macrostemonis Bulbus;
Pharmacodynamic components
- From:
Chinese Journal of Analytical Chemistry
2024;52(4):578-586
- CountryChina
- Language:Chinese
-
Abstract:
The main chemical components of Allii Macrostemonis Bulbus and components in serum were analyzed and identified rapidly and precisely by ultra-performance liquid chromatography-quadrupole time-of-flight mass spectrometry(UPLC-Q-TOF-MS)technique in this study.The compounds were identified based on the relative molecular mass,fragmentation ions,and retention time of chromatographic peaks.A total of 36 kinds of chemical components were identified from Allii Macrostemonis Bulbus,including 28 kinds of saponins,3 kinds of amino acids,2 kinds of flavonoids,one kind of organosulfur compound,one kind of nucleoside,and one kind of hormone-lipid compound.In addition,8 kinds of compounds of Allii Macrostemonis Bulbus were identified from the serum.Based on the intersection compounds of which detected in serum and screened out by TCMSP platform database,by using targeted network pharmacology and molecular docking technology,a"drug-component-target-pathway"association network was constructed.Naringenin,quercetin,macrostemonoside E and 25(R)-26-O-β-D-glucopyranosyl-22-hydroxy-5β-furostan-3-O-β-D-glucopyranosyl(1→2)-β-D-glucopyranoside were screened as the main active constituents of Allii Macrostemonis Bulbus in the treatment of hyperlipidemia.In addition,adenosine 5′-monophosphate-activated protein kinase(AMPK),tumor necrosis factor(TNF),vascular endothelial growth factor A(VEGFA)and matrix metallopeptidase 9(MMP9)were the key action targets for Allii Macrostemonis Bulbus in the treatment of hyperlipidemia.Molecular docking was performed using the main pharmacodynamic components and key action targets.The results indicated that all the four active components showed strongly bound to AMPK.This suggested that the regulation of lipid metabolism might be the key mechanism of Allii Macrostemonis Bulbus in antihyperlipidemic effect.This study provided a data reference for the research on the pharmacodynamic components of Allii Macrostemonis Bulbus,and provided a basis for the improvement of quality standard of Allii Macrostemonis Bulbus.
