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Integrated meta-analysis, network pharmacology, and molecular docking to investigate the efficacy and potential pharmacological mechanism of Kai-Xin-San on Alzheimer's disease
Pharmaceutical Biology ( IF 3.8 ) Pub Date : 2020-01-01 , DOI: 10.1080/13880209.2020.1817103
Pengji Yi 1 , Zheyu Zhang 1, 2 , Siqi Huang 1 , Jiahua Huang 3 , Weijun Peng 1 , Jingjing Yang 4, 5
Affiliation  

Abstract Context Kai-Xin-San (KXS) has been used to treat Alzheimer’s disease (AD) for thousands of years. However, no quantitative data regarding AD treatment using KXS are available. Moreover, its active compounds and mechanism of action for the treatment of AD remain largely unclear. Objectives To evaluate the efficacy and the potential pharmacological mechanisms of KXS in AD treatment. Materials and methods A systematic collection of KXS experiments was conducted from PubMed, Web of Science, Embase, CNKI, VIP, and Wanfang Data up to February, 2020. Review Manager 5 software was used for meta-analysis. In network pharmacology, components of KXS were screened, AD-related genes were then identified and the ‘component-target-pathway’ network constructed. Molecular docking was finally employed for in silico simulation matching between representative KXS compounds and their target genes. Results Meta-analysis revealed that KXS improves the cognitive benefits in AD models by reducing the time of escape latency (SMD = −16.84) as well as increasing the number of cross-platform (SMD = 2.56) and proportion of time in the target quadrant (SMD = 7.52). Network pharmacology identified 25 KXS active compounds and 44 genes targets. DRD2, MAOA, ACHE, ADRA2A and CHRM2 were core target proteins. Besides, 22 potential pathways of KXS were identified, like cholinergic synapses, the cGMP/PKG pathway and calcium signalling. Molecular docking showed that stigmasterol, aposcopolamine and inermin can closely bind three targets (ACHE, ADRA2A and CHRM2). Discussion and conclusion These findings suggest that KXS exerts effect on AD through multi-target, multi-component and multi-pathway mechanism. Future studies may explore the active components of KXS.

中文翻译:

整合荟萃分析、网络药理学和分子对接研究开心散对阿尔茨海默病的疗效和潜在药理机制

摘要上下文 开新散(KXS)已被用于治疗阿尔茨海默病(AD)数千年。然而,没有关于使用 KXS 治疗 AD 的定量数据可用。此外,其活性化合物和治疗 AD 的作用机制仍不清楚。目的 评价 KXS 治疗 AD 的疗效和潜在的药理机制。材料和方法 系统收集了截至 2020 年 2 月的 PubMed、Web of Science、Embase、CNKI、VIP 和万方数据的 KXS 实验。使用 Review Manager 5 软件进行荟萃分析。在网络药理学中,筛选KXS 的成分,然后鉴定AD 相关基因并构建“成分-靶标-通路”网络。分子对接最终用于代表性 KXS 化合物与其靶基因之间的计算机模拟匹配。结果 Meta分析显示,KXS通过减少逃逸延迟时间(SMD = -16.84)以及增加跨平台数量(SMD = 2.56)和目标象限中的时间比例来提高AD模型中的认知益处(贴片 = 7.52)。网络药理学鉴定了 25 个 KXS 活性化合物和 44 个基因靶点。DRD2、MAOA、ACHE、ADRA2A 和 CHRM2 是核心靶蛋白。此外,还鉴定了 KXS 的 22 条潜在通路,如胆碱能突触、cGMP/PKG 通路和钙信号传导。分子对接表明,豆甾醇、阿司匹林和白蚁灵可以与三个靶点(ACHE、ADRA2A 和 CHRM2)紧密结合。讨论与结论 这些发现表明KXS 通过多靶点、多组分和多途径机制对AD 发挥作用。未来的研究可能会探索 KXS 的活性成分。
更新日期:2020-01-01
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