Chemical constituents and mechanism of Chuanzhi Tongluo Capsules based on UPLC-Q-Exactive Orbitrap-MS and network pharmacology.
10.19540/j.cnki.cjcmm.20230614.302
- Author:
Ke-Nan YANG
1
;
Yong-Xia GUAN
2
;
Jian-Wei FAN
2
;
Xiao-Mei YUAN
2
;
Long-Fei ZHANG
1
;
Qian LIU
1
;
Jing LI
1
Author Information
1. Shandong University of Traditional Chinese Medicine Ji'nan 250355, China.
2. State Key Laboratory of Integration and Innovation of Classic Formula and Modern Chinese Medicine, Lunan Pharmaceutical Group Co., Ltd. Linyi 276005, China.
- Publication Type:Journal Article
- Keywords:
Chuanzhi Tongluo Capsules;
UPLC-Q-Exactive Orbitrap-MS;
chemical constituents;
network pharmacology
- MeSH:
Humans;
Tandem Mass Spectrometry/methods*;
Chromatography, High Pressure Liquid/methods*;
Molecular Docking Simulation;
Network Pharmacology;
Drugs, Chinese Herbal/pharmacology*;
Capsules;
Atherosclerosis;
Cerebral Infarction;
Neoplasms
- From:
China Journal of Chinese Materia Medica
2023;48(19):5216-5234
- CountryChina
- Language:Chinese
-
Abstract:
The chemical constituents of Chuanzhi Tongluo Capsules were analyzed and identified using ultra-high performance liquid chromatography-quadrupole/electrostatic field orbitrap high-resolution mass spectrometry(UPLC-Q-Exactive Orbitrap-MS) to clarify the pharmacological substance basis. In addition, network pharmacology was employed to explore the mechanism of Chuanzhi Tongluo Capsules in the treatment of cerebral infarction. Gradient elution was performed using acetonitrile and 1% acetic acid in water as the mobile phase. Mass spectrometry was performed in positive and negative ion modes. Xcalibur 4.2 software was used for compound analysis, including accurate mass-to-charge ratio and MS/MS fragment information, combined with the comparison of reference standards and literature data. A total of 152 compounds were identified, including 32 organic acids, 35 flavonoids and their glycosides, 33 diterpenes, 13 phthalides, 12 triterpenes and triterpene saponins, 23 nitrogen-containing compounds, and 4 other compounds, and their fragmentation patterns were analyzed. SwissTargetPrediction, GeneCards, DAVID, and other databases were used to predict and analyze the core targets and mechanism of Chuanzhi Tongluo Capsules. Protein-protein interaction(PPI) network topology analysis identified 10 core targets, including TNF, VEGFA, EGFR, IL1B, and CTNNB1. KEGG enrichment analysis showed that Chuanzhi Tongluo Capsules mainly exerted their effects through the regulation of lipid and atherosclerosis, glycoproteins in cancer, MicroRNAs in cancer, fluid shear stress, and atherosclerosis-related pathways. Molecular docking was performed between the key constituents and core targets, and the results demonstrated a strong binding affinity between the key constituents of Chuanzhi Tongluo Capsules and the core targets. This study comprehensively elucidated the chemical constituents of Chuanzhi Tongluo Capsules and explored the core targets and mechanism in the treatment of cerebral infarction based on network pharmacology, providing a scientific reference for the study of the pharmacological substance basis and formulation quality standards of Chuanzhi Tongluo Capsules.
