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Identification of the active constituents and significant pathways of Guizhi-Shaoyao-Zhimu Decoction for treatment of diabetes mellitus based on molecular docking and network pharmacology.

  • Zhang, Qing1
  • Li, Ruolan1
  • Peng, Wei1
  • Zhang, Mengmeng1
  • Liu, Jia1
  • Wei, Shujun2
  • Wang, Jiaolong1
  • Wu, Chunjie1
  • Gao, Yongxiang2
  • Pu, Xufeng1, 3
  • 1 School of Pharmacy, Chengdu University of Traditional Chinese Medicine, Chengdu 611137, P.R. China. , (China)
  • 2 School of Basic Medicine, Chengdu University of Traditional Chinese Medicine, Chengdu 610075, P.R. China. , (China)
  • 3 Chengdu Institute for Food and Drug Control, Chengdu 611137, P.R. China , (China)
Published Article
Combinatorial chemistry & high throughput screening
Publication Date
Oct 21, 2019
DOI: 10.2174/1386207322666191022101613
PMID: 31642770


This study was designed to explore the active compounds and significant pathways of Guizhi-Shaoyao-Zhimu decoction (GSZD) for treating diabetes mellitus using molecular docking combined with network pharmacology. Chemical components of GSZD and diabetes-related target proteins were collected from various databases. Then, compounds were filtered by Lipinski’s and Veber’s rules with Discovery studio software. The “Libdock” module was used to carry out molecular docking, and LibDockScores, default cutoff values for hydrogen bonds, and van der Waals interactions were recorded. LibDockScore of the target protein and its prototype ligand were considered as the threshold, and compounds with higher LibDockScores than the threshold were regarded as the active constituents of GSZD. Cytoscape software was used to construct the herb-active molecule-target interaction network of GSZD. ClueGO and CluePedia were applied to enrich the analysis of the biological functions and pathways of GSZD. A total of 275 potentially active compounds with 57 possible pathways in GSZD were identified through molecular docking combined with network pharmacology. TEN, INSR, PRKAA2, and GSK3B are the four most important target proteins. Gancaonin E, 3'-(γ,γ-dimethylallyl)-kievitone, aurantiamide, curcumin and 14-O-cinnamoylneoline, could interact with more than 14 of the selected target proteins. Besides, 57 potential pathways of GSZD were identified, such as the insulin signaling pathway, metabolites and energy regulation, glucose metabolic process regulation, and positive regulation of carbohydrate metabolic process, etc. The results showed that molecular docking combined with network pharmacology is a feasible strategy for exploring bioactive compounds and mechanisms of Chinese medicines, and GSZD treats diabetes through multi-components and multi-targets & pathways. Copyright© Bentham Science Publishers; For any queries, please email at [email protected]

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