: Background: Digupi (also known as Lycium Cortex) is known for its antipyretic, blood-cooling, lung-clearing, and treatment of carbuncles and ulcers effects. However, the bioactive molecules of Digupi and its specific mechanisms for treating acne remain unclearunknown.Methods: Effective components of Digupi for acne treatment and their therapeutic targets were determined using the Traditional Chinese Medicine Systems Pharmacology (TCMSP) database, with target gene annotation through the UniProt database. Acne-related disease targets were identified from DisGeNET, GeneCards, and the Online Mendelian Inheritance in Man (OMIM) databases. The gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were used to analysis the molecular and pathway.
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: Background: Digupi (also known as Lycium Cortex) is known for its antipyretic, blood-cooling, lung-clearing, and treatment of carbuncles and ulcers effects. However, the bioactive molecules of Digupi and its specific mechanisms for treating acne remain unclearunknown.Methods: Effective components of Digupi for acne treatment and their therapeutic targets were determined using the Traditional Chinese Medicine Systems Pharmacology (TCMSP) database, with target gene annotation through the UniProt database. Acne-related disease targets were identified from DisGeNET, GeneCards, and the Online Mendelian Inheritance in Man (OMIM) databases. The gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were used to analysis the molecular and pathway. Additionally, protein-protein interaction networks (PPI) and core targets selection were performed through the STRING database and Cytoscape software. Finally, chemical effective components and key targets of Digupi were analyzed by using Auto Dock Tools and GROMACS software.Results: In the "Drug-Ingredient-Potential Targets" network, 12 active components associated with Digupi for acne treatment were identified, they are aurantiamide, scopolin, hyoscyamine, stigmasterol, linoleyl,acetate, linarin, cholesterol, hederagenin, beta-sitosterol, sugiol, acacetin andatropine. Key targets such as TGFB1, PRKCA, TP53, AR, and PTGS2 were determined through protein-protein interaction network analysis. Enrichment analysis results indicate that potential core drug components of Digupi may treat acne through various pathways, including cancer-related signaling pathways like PI3K-Akt, lipid and atherosclerosis pathways, AGE-RAGE signaling pathway, relaxation signaling pathway, thyroid hormone signaling pathway, and MAPK signaling pathway. Molecular docking results suggest that the key targets in the regulatory network exhibit high binding affinity with the key active components of Digupi. Molecular dynamics (MD) simulations shows that acacetin, beta-sitosterol, and hederagenin have stable docking with PTGS2 (the main functional protein of Digupi), and acacetin having the most stable hydrogen bond distribution.Conclusion: Multi-target and multi-pathway provide preliminary insights into the molecular mechanisms underlying the treatment of acne by Digupi.
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