细菌网络构建及分子对接方法研究香肉豆蔻菌对痤疮感染的相互作用

Eknath D. Ahire, Amruta Balekundri
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引用次数: 0

摘要

寻常痤疮是一种很常见的细菌感染引起的。中药在治疗各种疾病和病症方面一直具有积极的疗效。本研究利用网络药理学和对接技术预测香肉豆蔻生物活性与细菌靶点之间可能的相互作用。从开放数据库和文献查阅中获得生物活性和疾病靶点。利用metscape和STRING工具进行蛋白和途径富集分析。利用Cytoscape工具构建网络。使用molsoft工具进一步评估化合物,并使用自动对接工具进行对接。对潜在的生物活性物质进行了进一步的筛选,并通过网络构建得到了最高度值。将相互作用最高的靶标进行对接,选择结合良好的配合物。发现豆甾醇和油菜甾醇潜力最大,可作为进一步研究的热门化合物。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Bacterial network construction and molecular docking approach to study interaction of Myristica fragrans on Acne infections
Acne vulgaris is a very common bacterial infection caused. Herbal remedies have always give a positive response in treatment of various disease in disorders. The present study works on predicting the probable interactions between the Myristica fragrans bioactives with the bacterial targets via network pharmacology and docking techniques. The bio-actives and disease targets were obtained from open databases and literature review. Protein and pathway enrichment analysis was done by utilizing metascape and STRING tool. Cytoscape tool were utilized for construction of network. The compounds were further assessed using molsoft tools and docking was done using auto-dock tools. The potential bio-actives were selected further the network construction gave insights on the highest degree values. The targets with highest interactions were docked and the complex which showed good binding was selected. It was found that Stigmasterol and Campesterol have the highest potential and can be considered as hit compounds for further studies too.    
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