Network pharmacology study of Xiaoxuming Decoction based on vasodilatory and vasoconstrictory related GPCR targets.
10.19540/j.cnki.cjcmm.20181009.004
- Author:
Wen-Dan LU
1
;
Li LI
1
;
Yan-Jia SHEN
1
;
Rui ZHOU
1
;
Ran YANG
1
;
Xiao-Cong PANG
1
;
Guan-Hua DU
1
Author Information
1. Beijing Key Laboratory of Drug Targets Identification and Drug Screening, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050, China.
- Publication Type:Journal Article
- Keywords:
G protein-coupled receptors;
Xiaoxuming Decoction;
molecular docking;
network pharmacology
- MeSH:
Databases, Protein;
Drugs, Chinese Herbal;
Models, Chemical;
Molecular Docking Simulation;
Receptors, G-Protein-Coupled;
metabolism;
Vasodilation
- From:
China Journal of Chinese Materia Medica
2018;43(23):4698-4708
- CountryChina
- Language:Chinese
-
Abstract:
In this study, bioinformatics methods such as molecular docking and network pharmacology were adopted to establish Xiaoxuming Decoction (XXMD) "compound-vasodilatory and vasoconstrictory related G protein-coupled receptors (GPCR) targets" network, then the vascular function regulatory effective components and the potential targets of XXMD were analyzed. Based on the XXMD herb sources, the chemical structures of the compounds were retrieved from the national scientific data sharing platform for population and health pharmaceutical information center, TCMSP database and the latest research literatures. The chemical molecular library was established after class prediction and screening for medicinal and metabolic properties. Then, five kinds of vasodilatory and vasoconstrictory related GPCR crystal structure including 5-HT receptors (5-HT1AR, 5-HT1BR), AT1R, β2-AR, hUTR and ETB were retrieved from RCSB Protein Data Bank database or constructed by homology modeling of Discovery Studio 4.1 built-in modeling tools. After virtual screening by Libdock molecular docking, the highest rated 50 compounds of each target were collected and analyzed. The collected data were further used to construct and analyze the network by Cytoscape 3.4.0. The results showed that most of the chemical composition effects were associated with different vasodilatory and vasoconstrictory related GPCR targets, while a few effective components could be applied to multiple GPCR targets at the same time, therefore forming synergies and vasorelaxant effects of XXMD.
