{"title":"基于网络药理学、分子对接和分子动力学模拟的研究：探索六君子汤治疗乙型肝炎的有效成分和机制","authors":"Qing Ma, Wenjun Li, Wenying Wu, Mei Sun","doi":"10.1080/10255842.2024.2427117","DOIUrl":null,"url":null,"abstract":"<p><p>Liujunzi decoction (LJZD) is commonly used to treat hepatitis B virus (HBV), though its active ingredients and mechanisms are not fully known. This study identified core targets and active components of LJZD for treating hepatitis B (HB) through network pharmacology, molecular docking, and molecular dynamics simulation. Screening from databases yielded 533 active components, 2619 targets for LJZD, and 2910 for HB, with 891 intersecting targets. STRING and CytoHubba analyses identified AR and VDR as core targets, with key pathways including PI3K-Akt and MAPK. The findings clarify LJZD's multicomponent, multitarget mechanisms, supporting its clinical application for HB treatment.</p>","PeriodicalId":50640,"journal":{"name":"Computer Methods in Biomechanics and Biomedical Engineering","volume":" ","pages":"1-25"},"PeriodicalIF":1.7000,"publicationDate":"2024-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Exploring the active ingredients and mechanisms of Liujunzi decoction in treating hepatitis B: a study based on network pharmacology, molecular docking, and molecular dynamics simulations.\",\"authors\":\"Qing Ma, Wenjun Li, Wenying Wu, Mei Sun\",\"doi\":\"10.1080/10255842.2024.2427117\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>Liujunzi decoction (LJZD) is commonly used to treat hepatitis B virus (HBV), though its active ingredients and mechanisms are not fully known. This study identified core targets and active components of LJZD for treating hepatitis B (HB) through network pharmacology, molecular docking, and molecular dynamics simulation. Screening from databases yielded 533 active components, 2619 targets for LJZD, and 2910 for HB, with 891 intersecting targets. STRING and CytoHubba analyses identified AR and VDR as core targets, with key pathways including PI3K-Akt and MAPK. The findings clarify LJZD's multicomponent, multitarget mechanisms, supporting its clinical application for HB treatment.</p>\",\"PeriodicalId\":50640,\"journal\":{\"name\":\"Computer Methods in Biomechanics and Biomedical Engineering\",\"volume\":\" \",\"pages\":\"1-25\"},\"PeriodicalIF\":1.7000,\"publicationDate\":\"2024-11-13\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computer Methods in Biomechanics and Biomedical Engineering\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://doi.org/10.1080/10255842.2024.2427117\",\"RegionNum\":4,\"RegionCategory\":\"医学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computer Methods in Biomechanics and Biomedical Engineering","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.1080/10255842.2024.2427117","RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS","Score":null,"Total":0}
Exploring the active ingredients and mechanisms of Liujunzi decoction in treating hepatitis B: a study based on network pharmacology, molecular docking, and molecular dynamics simulations.
Liujunzi decoction (LJZD) is commonly used to treat hepatitis B virus (HBV), though its active ingredients and mechanisms are not fully known. This study identified core targets and active components of LJZD for treating hepatitis B (HB) through network pharmacology, molecular docking, and molecular dynamics simulation. Screening from databases yielded 533 active components, 2619 targets for LJZD, and 2910 for HB, with 891 intersecting targets. STRING and CytoHubba analyses identified AR and VDR as core targets, with key pathways including PI3K-Akt and MAPK. The findings clarify LJZD's multicomponent, multitarget mechanisms, supporting its clinical application for HB treatment.
期刊介绍：
The primary aims of Computer Methods in Biomechanics and Biomedical Engineering are to provide a means of communicating the advances being made in the areas of biomechanics and biomedical engineering and to stimulate interest in the continually emerging computer based technologies which are being applied in these multidisciplinary subjects. Computer Methods in Biomechanics and Biomedical Engineering will also provide a focus for the importance of integrating the disciplines of engineering with medical technology and clinical expertise. Such integration will have a major impact on health care in the future.
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