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.

IF 1.7 4区医学 Q3 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS

Computer Methods in Biomechanics and Biomedical Engineering Pub Date : 2024-11-13 DOI:10.1080/10255842.2024.2427117

Qing Ma, Wenjun Li, Wenying Wu, Mei Sun

引用次数: 0

Abstract

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.

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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

六君子汤（LJZD）是治疗乙型肝炎病毒（HBV）的常用药，但其有效成分和机制尚不完全清楚。本研究通过网络药理学、分子对接和分子动力学模拟，确定了六君子汤治疗乙型肝炎（HB）的核心靶点和活性成分。从数据库中筛选出533个活性成分，2619个LJZD靶点，2910个HB靶点，891个交叉靶点。STRING和CytoHubba分析确定AR和VDR为核心靶点，关键通路包括PI3K-Akt和MAPK。这些发现阐明了 LJZD 的多成分、多靶点机制，支持其在 HB 治疗中的临床应用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Computer Methods in Biomechanics and Biomedical Engineering 工程技术-工程：生物医学

CiteScore

4.10

自引率

6.20%

发文量

179

审稿时长

4-8 weeks

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.