Abstract
Network Pharmacology Based and Molecular Docking Prediction of the Active Ingredients and Mechanism of Ziziphi spinosae semen-Schisandrae chinensis fructus for Application in Insomnia Treatment
Southwest Medical University, College of Integrated Chinese and Western Medicine, 1Department of Cardiovascular Medicine, 2Department of Neurosurgery, The Affiliated Traditional Chinese Medicine Hospital of Southwest Medical University, Luzhou, Sichuan 646000, China
Correspondence Address:
M. W. Zhang, Department of Neurosurgery, The Affiliated Traditional Chinese Medicine Hospital of Southwest Medical University, Luzhou, Sichuan 646000, China, E-mail: 239525268@swmu.edu.cn
To investigate the molecular mechanism of Ziziphi spinosae semen and Schisandrae chinensis fructus in the treatment of insomnia is the objective of the study. First, the compounds and corresponding target genes of Ziziphi spinosae semen and Schisandrae chinensis fructus were obtained by traditional Chinese medicine systems pharmacology database and analysis platform database and genes associated with insomnia were obtained by GeneCards database. The results were imported into Cytoscape software to construct a network (Herbal-active compound- Target-disease related genes network). Then, gene ontology and Kyoto encyclopedia of genes and genomes enrichment analyses were performed for common genes in disease and compounds (Target-disease related genes). Finally, the key genes were identified by Cytoscape software and the molecular docking of key genes was verified by Autodock software. A total of 21 components and 43 target genes were screened and 41 target-disease related genes were identified. 191 gene ontology functional terms and 26 Kyoto encyclopedia of genes and genomes pathways show that neuroactive ligand-receptor interactions including cholinergic, norepinephrine and dopaminergic signals play an important role in the treatment of insomnia. Solute carrier family 6 member 3, cholinergic receptor nicotinic alpha 7 subunit, nuclear receptor subfamily 3 group C member 1, cholinergic receptor nicotinic alpha 2 subunit, estrogen receptor 1, cholinergic receptor muscarinic 1, acetylcholinesterase and progesterone receptor were identified as key genes, and their molecular docking results showed that all compounds could stably bind to the active pockets. Through these techniques, the multi-component synergistic mechanism of Ziziphi spinosae semen and Schisandrae chinensis fructus in the treatment of insomnia can be elucidated.
