Anti-depressant components and mechanism of Rehmanniae Radix based on UPLC-Q-Orbitrap HRMS and network pharmacology.
10.19540/j.cnki.cjcmm.20210811.404
- Author:
De-En HAN
1
;
Zhong-Sheng YUE
1
;
Hong-Wei LI
1
;
Gai-Zhi LIU
1
;
Bang-Rong CAI
1
;
Ping TIAN
2
Author Information
1. School of Pharmacy, Henan University of Chinese Medicine Zhengzhou 450046, China.
2. Henan Academy of Chinese Medicine Zhengzhou 450004, China.
- Publication Type:Journal Article
- Keywords:
Rehmanniae Radix;
UPLC-Q-Orbitrap HRMS;
depression;
molecular docking;
network pharmacology
- MeSH:
Drugs, Chinese Herbal/pharmacology*;
Humans;
Molecular Docking Simulation;
Network Pharmacology;
Neurodegenerative Diseases;
Plant Extracts;
Rehmannia
- From:
China Journal of Chinese Materia Medica
2022;47(4):1051-1063
- CountryChina
- Language:Chinese
-
Abstract:
This study aimed to explore the anti-depressant components of Rehmanniae Radix and its action mechanism based on network pharmacology combined with molecular docking. The main components of Rehmanniae Radix were identified by ultra-high performance liquid chromatography-quadrupole/Orbitrap high resolution mass spectrometry(UPLC-Q-Orbitrap HRMS), and the related targets were predicted using SwissTargetPrediction. Following the collection of depression-related targets from GeneCards, OMIM and TTD, a protein-protein interaction(PPI) network was constructed using STRING. GO and KEGG pathway enrichment analysis was performed by Metascape. Cytoscape 3.7.2 was used to construct the networks of "components-targets-disease" and "components-targets-pathways", based on which the key targets and their corresponding components were obtained and then preliminarily verified by molecular docking. Rehmanniae Radix contained 85 components including iridoids, ionones, and phenylethanoid glycosides. The results of network analysis showed that the main anti-depressant components of Rehmanniae Radix were catalpol, melittoside, genameside C, gardoside, 6-O-p-coumaroyl ajugol, genipin-1-gentiobioside, jiocarotenoside A1, neo-rehmannioside, rehmannioside C, jionoside C, jionoside D, verbascoside, rehmannioside, cistanoside F, and leucosceptoside A, corresponding to the following 16 core anti-depression targets: AKT1, ALB, IL6, APP, MAPK1, CXCL8, VEGFA, TNF, HSP90 AA1, SIRT1, CNR1, CTNNB1, OPRM1, DRD2, ESR1, and SLC6 A4. As revealed by molecular docking, hydrogen bonding and hydrophobicity might be the main action forms. The key anti-depression targets of Rehmanniae Radix were concentrated in 24 signaling pathways, including neuroactive ligand-receptor interaction, neurodegenerative disease-multiple diseases pathway, phosphatidylinositol 3-kinase/protein kinase B pathway, serotonergic synapse, and Alzheimer's disease.
