Identifying potential Q-markers for quality evaluation of Zhenyuan capsule by integrating chemical analysis, network pharmacology, molecular docking, and molecular dynamics simulations

被引：1

作者：

Zhao, Zixuan ^{[1
]}

Yang, Qinwen ^{[1
]}

Ma, Yinghong ^{[1
]}

Jiang, Baoping ^{[1
]}

Ning, Ke ^{[1
,4
]}

Sun, Guangli ^{[1
,4
]}

Sun, Zhonghao ^{[1
]}

Sun, Zhaocui ^{[1
]}

Ma, Guoxu ^{[1
]}

Tong, Xiaole ^{[2
]}

Qin, Hailong ^{[2
]}

Liu, Hong ^{[2
]}

Xu, Xudong ^{[1
]}

Yang, Meihua ^{[1
]}

Wu, Haifeng ^{[1
,5
]}

Liu, Xin ^{[3
,6
]}

机构：

[1] Chinese Acad Med Sci & Peking Union Med Coll, Beijing Key Lab New Drug Discovery Based Class Chi, Key Lab Bioact Subst & Resources Utilizat Chinese, Inst Med Plant Dev,Minist Educ, Beijing, Peoples R China

[2] Jilin Jian Yisheng Pharmaceut Co Ltd, Jilin, Peoples R China

[3] Beijing Entry Exit Inspection & Quarantine Bur, Beijing, Peoples R China

[4] Beijing City Univ, Sch Biomed, Beijing, Peoples R China

[5] Chinese Acad Med Sci & Peking Union Med Coll, Inst Med Plant Dev, Beijing 100193, Peoples R China

[6] Beijing Entry Exit Inspect & Quarantine Bur, Beijing 100026, Peoples R China

来源：

NATURAL PRODUCT RESEARCH | 2025年 / 39卷 / 10期

关键词：

Zhenyuan capsule; Q-markers; network pharmacology; UHPLC-Q/Orbitrap-MS/MS; ginsenosides; molecular docking; molecular dynamic simulation; PANAX-NOTOGINSENG; SAPONINS; GINSENOSIDES; GINSENG; METABOLITES; LEAVES;

D O I：

10.1080/14786419.2024.2319650

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

Quality markers (Q-markers) are of great significance for quality evaluation of herbal medicines. Zhenyuan Capsule (ZYC) is a kind of Chinese patent medicine used to treat cardiovascular diseases. However, reliable and effective Q-markers for ZYC are still lacking. Herein, a UHPLC-Q/Orbitrap-MS/MS was performed to characterise the preliminary chemical profile of ZYC. A total of 86 components were characterised among which 20 constituents were unambiguously identified by reference compounds. Based on network pharmacology, seven major ginsenosides with great importance in the network were identified as Q-markers among which ginsenoside Re with the highest betweenness was screened to inhibit the development of coronary heart disease (CHD) by binding with vascular endothelial growth factor A (VEGFA). Docking and molecular dynamics simulation studies suggested that ginsenoside Re stably bound to VEGFA. Quantitative determination and chemical fingerprinting analysis were performed using HPLC-DAD. The results showed that ginsenosides screened might function as potential Q-markers for ZYC. Graphical Abstract

引用

页码：2842 / 2849

页数：8

共 23 条

[1] Selective capture and rapid identification of Panax notoginseng metabolites in rat faeces by the integration of magnetic molecularly imprinted polymers and high-performance liquid chromatography coupled with orbitrap mass spectrometry [J].

Cai, Qizhi ;

Yang, Zaiyue ;

Chen, Ning ;

Zhou, Xuemin ;

Hong, Junli .

JOURNAL OF CHROMATOGRAPHY A, 2016, 1455 :65-73

[2] Ginsenoside Rk1 bioactivity: a systematic review [J].

Elshafay, Abdelrahman ;

Ngo Xuan Tinh ;

Salman, Samar ;

Shaheen, Yara Saber ;

Othman, Eman Bashir ;

Elhady, Mohamed Tamer ;

Kansakar, Aswin Ratna ;

Linh Tran ;

Le Van ;

Hirayama, Kenji ;

Nguyen Tien Huy .

PEERJ, 2017, 5

[3] Highly selective microbial transformation of major ginsenoside Rb1 to gypenoside LXXV by Esteya vermicola CNU120806 [J].

Hou, J. -G. ;

Xue, J. -J. ;

Sun, M. -Q. ;

Wang, C. -Y. ;

Liu, L. ;

Zhang, D. -L. ;

Lee, M. -R. ;

Gu, L. -J. ;

Wang, C. -L. ;

Wang, Y. -B. ;

Zheng, Y. ;

Li, W. ;

Sung, C. -K. .

JOURNAL OF APPLIED MICROBIOLOGY, 2012, 113 (04) :807-814

[4] Establishment of a quality marker (Q-marker) system for Chinese herbal medicines using burdock as an example [J].

Kang Tingguo ;

Dou Deqiang ;

Xu Liang .

PHYTOMEDICINE, 2019, 54 :339-346

[5] Chemical Diversity of Panax ginseng, Panax quinquifolium, and Panax notoginseng [J].

Kim, Dong-Hyun .

JOURNAL OF GINSENG RESEARCH, 2012, 36 (01) :1-15

[6] Comprehensive Profiling and Quantification of Ginsenosides in the Root, Stem, Leaf, and Berry of Panax ginseng by UPLC-QTOF/MS [J].

Lee, Jae Won ;

Choi, Bo-Ram ;

Kim, Young-Chang ;

Choi, Doo Jin ;

Lee, Young-Seob ;

Kim, Geum-Soog ;

Baek, Nam-In ;

Kim, Seung-Yu ;

Lee, Dae Young .

MOLECULES, 2017, 22 (12)

[7] Preparation of minor ginsenosides C-Mc, C-Y, F2, and C-K from American ginseng PPD-ginsenoside using special ginsenosidase type-I from Aspergillus niger g.848 [J].

Liu, Chun-Ying ;

Zhou, Rui-Xin ;

Sun, Chang-Kai ;

Jin, Ying-Hua ;

Yu, Hong-Shan ;

Zhang, Tian-Yang ;

Xu, Long-Quan ;

Jin, Feng-Xie .

JOURNAL OF GINSENG RESEARCH, 2015, 39 (03) :221-229

[8] Efficacy and Safety of Zhenyuan Capsule for Coronary Heart Disease with Abnormal Glucose and Lipid Metabolism: Study Protocol for a Randomized, Double-Blind, Parallel-Controlled, Multicenter Clinical Trial [J].

Qiao, Yu ;

Zhang, Jingchun ;

Liu, Yue ;

Liang, Zhiqi ;

Wang, Yuhua ;

Zheng, Wei ;

Shi, Dazhuo .

EVIDENCE-BASED COMPLEMENTARY AND ALTERNATIVE MEDICINE, 2018, 2018

[9] Malonylginsenosides with Potential Antidiabetic Activities from the Flower Buds of Panax ginseng [J].

Qiu, Shi ;

Yang, Wen-Zhi ;

Yao, Chang-Liang ;

Shi, Xiao-Jian ;

Li, Jing-Ya ;

Lou, Yang ;

Duan, Ya-Nan ;

Wu, Wan-Ying ;

Guo, De-An .

JOURNAL OF NATURAL PRODUCTS, 2017, 80 (04) :899-908

[10]

Tanaka K, 2007, NAT PROD COMMUN, V2, P625

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