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Exploring the mechanisms of yuanhu zhitong oral liquid for primary dysmenorrhea through network pharmacology,molecular docking,and molecular dynamics simulation

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Reproductive and Developmental Medicine 2024年第3期8卷 138-150页

作者： Cheng-Rui Zhang Dai-Yan Zhang Jin Gao Zhi-Ming Cao Yuan-Jia Hu State Key Laboratory of Quality Research in Chinese Medicine Institute of Chinese Medical SciencesUniversity of MacaoTaipaMacao SAR 999078China Jiaheng Pharmaceutical Technology Co. LtdZhuhai 519000China Henan Fusen Pharmaceutical Co. LtdNanyang 473000China Centre for Pharmaceutical Regulatory Sciences University of MacaoTaipaMacao SAR 999078China Department of Public Health and Medicinal Administration Faculty of Health SciencesUniversity of MacaoTaipaMacao SAR 999078China

Objective:Primary dysmenorrhea(PD)is a prevalent gynecological *** zhitong oral liquid(YHZT)presents a promising alternative treatment for ***,the mechanisms underlying its efficacy remain *** study aims to investigate the potential targets and mechanisms of action of YHZT in treating PD using network pharmacology,molecular docking,and molecular dynamics ***:Potential compounds from YHZT were obtained from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP)and the Traditional Chinese Medicine Information Database(TCMID).The relevant targets of these compounds were identified using the similarity ensemble approach(SEA)and the Swiss Target Prediction ***-related targets were retrieved from the Genecards,DrugBank,and Disgenet *** was utilized for Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment *** compound-target-pathway(CTP)network was constructed to facilitate the identification of key compounds,core targets,and signaling ***,molecular docking and molecular dynamics simulations were performed to evaluate the interactions between the targets and ***:A total of 153 putative compounds and 129 targets of YHZT were *** topology analysis revealed eight core targets and six key *** effects of YHZT were mediated by genes associated with hormone and steroid metabolism,as well as pathways involved in steroid hormone biosynthesis and cytochrome P450 *** results showed free binding energies ranging from-6.06 to-10.85 kcal/mol,indicating strong binding affinity between the compounds and *** dynamics simulation results further confirmed the stability of these ***:This study demonstrates that YHZT treats PD by suppressing inflammatory reactions and modulating hormone and cytochrome P450 *** compounds such as ferul

关键词： Network pharmacology yuanhu zhitong oral liquid Primary dysmenorrhea Molecular docking

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