Network Pharmacology Strategy to Investigate the Pharmacological Mechanism of Siwu Decoction on Primary Dysmenorrhea and Molecular Docking Verification

Abstract

Objective. To study the pharmacological mechanisms of Siwu decoction (SWD) on primary dysmenorrhea (PDM) and verify with molecular docking. Methods. The Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP) was utilized to acquire the active compounds and their corresponding target genes. The GeneCards database was utilized in the search for target genes that were associated with PDM. The intersection genes from the active target genes of SWD and those associated with PDM represented the active target genes of SWD that act on PDM. The Gene Ontology (GO) function enrichment and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses were both carried out by RGUI 3.6.1 and Cytoscape 3.6.0 software. Cytoscape was also utilized for creating a compound-target network, and a protein-protein interaction (PPI) network was created through the STRING database. Molecular docking simulations of the macromolecular protein target receptors and their corresponding compounds were performed using AutoDockTool 1.5.6 and AutoDock Vina software. Results. We identified 14 active compounds as well as 97 active target genes of SWD by using the TCMSP. We compared the 97 active target genes of SWD to the 299 target genes related to PDM, and 23 active target genes for SWD that act on PDM which correlated with 11 active compounds were detected. The compound-target network as well as the PPI network were created, in addition to selecting the most essential compounds and their targets in order to create a key compound-target network. The most essential compounds were kaempferol, beta-sitosterol, stigmasterol, and myricanone. The key targets were AKT1, PTGS2, ESR1, AHR, CASP3, and PGR. Lastly, molecular docking was used to confirm binding of the target with its corresponding compound. Conclusion. The pharmacological mechanisms of SWD that act on PDM were investigated, and the active compounds in the SWD for treating PDM were further verified.

Dynamic Pain-Related Changes in Pulse-Graph Measurements in Patients with Primary Dysmenorrhea before and after Electroacupuncture Intervention and Its Correlation with TCM Pattern

“…Prostaglandins may cause ischemia by acting on the myometrium and blood vessels of the uterus to promote contraction of uterine arteries and smooth muscles, thus manifesting the following symptoms: abdominal cramp, nausea, and vomiting. In TCM, it is believed that PD is caused by blood stasis [ 17 , 18 ]. Similar to previous studies, we also demonstrated that EA could reduce the pain experienced by all PD participants, regardless of the TCM diagnoses in this study.…”

Analysis of the Efficacy and Pharmacological Mechanisms of Action of Zhenren Yangzang Decoction on Ulcerative Colitis Using Meta-Analysis and Network Pharmacology

“…The structures of the target proteins were obtained from the RCSB PDB database ( https://www.rcsb.org/ ), and the compounds were obtained from the PubChem database ( https://pubchem.ncbi.nlm.nih.gov/ ). Molecular docking simulations of target proteins with their corresponding compounds were performed using AutoDockTool 1.5.6 and AutoDock Vina software [ 23 , 24 ].…”