HPLC Fingerprint Combined with Chemometrics and Network Pharmacology for Q-Markers Prediction Analysis of Saposhnikovia divaricata  

作　　者：Renguo Zhang Xinjian Liu Tong Wang Jie Yu Mengyuan Wang Jianmin Sun Xueling Yu Na Niu Ligang Chen 

机构地区：[1]College of Chemistry,Chemical Engineering and Resource Utilization,Key Laboratory of Forest Plant Ecology,Northeast Forestry University,Harbin 150040,China

出　　处：《Journal of Analysis and Testing》2024年第1期83-94,共12页分析检测（英文）

基　　金：funded by Fundamental Research Funds for the Central Universities(2572022DJ01);Natural Science Foundation of Heilongjiang Province(LH2022B004);111 Project(B20088);Heilongjiang Touyan Innovation Team Program(Tree Genetics and Breeding Innovation Team).

摘　　要：Saposhnikovia divaricata(SD)has high medicinal and edible value,but relatively little research has been done on its qual-ity markers(Q-markers).To further clarify the Q-markers of SD with their corresponding pharmacodynamic targets.In this experiment,14 batches of SD were identified and screened for Q-marker candidate components using a combination of HPLC fingerprint with similarity analysis,principal component analysis,hierarchical cluster analysis,and partial least squares discriminant analysis.Then,network pharmacology was used to predict Q-markers and core targets.The results showed that 5-O-methylvisammioside,cimifugin,and prim-O-glucosylcimifugin could be used as Q-markers of SD;while,MAPK1,MAPK3,PIK3CA,JUN,and MAPK8 were the core targets of SD for drug efficacy.To further evaluate the bind-ing efficiency of Q-markers,molecular docking of the main active ingredients of SD to the core targets was performed.The results showed that the compounds bind well to their targets,and binding energies were all less than-5 kcal/mol.The Q-markers obtained from the screening were closely related to the core target genes,which could achieve therapeutic effects by modulating the relevant signaling pathways.This study offers a reference for the establishment of a set of quality control evaluation system for SD potential Q-markers prediction analysis,and lays the foundation for elucidating the mechanism of actionunderlying itspharmacodynamic substance.

关 键 词：Saposhnikovia divaricata Q-markers FINGERPRINT CHEMOMETRICS Network pharmacology Molecular docking 

分 类 号：R284.1[医药卫生—中药学] O657.72[医药卫生—中医学]