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

作　　者：Cheng-Rui Zhang Dai-Yan Zhang Jin Gao Zhi-Ming Cao Yuan-Jia Hu 

机构地区：[1]State Key Laboratory of Quality Research in Chinese Medicine,Institute of Chinese Medical Sciences,University of Macao,Taipa,Macao SAR 999078,China [2]Jiaheng Pharmaceutical Technology Co.,Ltd,Zhuhai 519000,China [3]Henan Fusen Pharmaceutical Co.,Ltd,Nanyang 473000,China [4]Centre for Pharmaceutical Regulatory Sciences,University of Macao,Taipa,Macao SAR 999078,China [5]Department of Public Health and Medicinal Administration,Faculty of Health Sciences,University of Macao,Taipa,Macao SAR 999078,China

出　　处：《Reproductive and Developmental Medicine》2024年第3期138-150,共13页生殖与发育医学（英文版）

基　　金：funded by the Science and Technology Development Fund of Macao SAR(No.:005/2023/SKL,and SKL-QRCM(UM)-2023-2025);the University of Macao(No.:MYRG2022-00103-ICMS and MYRG-CRG2023-00007-ICMS-IAS).

摘　　要：Objective:Primary dysmenorrhea(PD)is a prevalent gynecological disorder.Yuanhu Zhitong oral liquid(YHZT)presents a promising alternative treatment for PD.However,the mechanisms underlying its efficacy remain unclear.This study aims to investigate the potential targets and mechanisms of action of YHZT in treating PD using network pharmacology,molecular docking,and molecular dynamics simulations.Methods: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 database.PD-related targets were retrieved from the Genecards,DrugBank,and Disgenet databases.ClusterProfiler was utilized for Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis.The compound-target-pathway(CTP)network was constructed to facilitate the identification of key compounds,core targets,and signaling pathways.Finally,molecular docking and molecular dynamics simulations were performed to evaluate the interactions between the targets and compounds.Results:A total of 153 putative compounds and 129 targets of YHZT were identified.Network topology analysis revealed eight core targets and six key compounds.The 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 enzymes.Docking results showed free binding energies ranging from-6.06 to-10.85 kcal/mol,indicating strong binding affinity between the compounds and targets.Molecular dynamics simulation results further confirmed the stability of these interactions.Conclusion:This study demonstrates that YHZT treats PD by suppressing inflammatory reactions and modulating hormone and cytochrome P450 concentrations.Key compounds such as ferulic acid,(R)-canadine,(S)-canadine,canadine,and a

关 键 词：Network pharmacology Yuanhu Zhitong oral liquid Primary dysmenorrhea Molecular docking 

分 类 号：R285[医药卫生—中药学]