用计算机技术系统分析荆芥中化合物的抗炎作用

Jinay Patel, S. Arora
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引用次数: 0

摘要

本研究的目的是收集资料,建立藤香中化合物的数据库,并收集有关化合物的相关文献。我们进行了全面的文献检索,以收集有关黄茎草中存在的化合物的信息,包括化学结构、相对丰度、在不同植物部位的存在以及从化学品供应商处的可得性。使用Discovery Studio Visualizer和Chimera软件对化合物的化学结构进行了细化,以用于未来的硅对接研究。通过D.S.可视化器获得结构几何清洗后的结构,为今后对接提供依据。从文献检索中发现,甲基丁香酚在黄草中的含量最高。通过对protein数据库的检索,我们发现在花生四烯酸炎症通路中,COX-1、COX-2和NF Kappa B是O. ten- uflorum化合物的主要蛋白靶点。因此,本文对黄花草的抗炎特性进行了分析,为今后的硅对接打下基础。
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Systematic Analysis of Compounds Present in Ocimum Tenuiflorum (Tulsi) Regarding its Anti-Inflammatory Properties Using In-Silico Techniques
The objective of this study was to gather data, create a database of the compounds present in Ocimum tenuiflorum (O. tenuiflorum), and gather related literature on the compounds found. A thor-ough literature search was performed to gather in-formation on compounds present in O. tenuiflorum, including chemical structures, relative abundance, presence in different plant parts, and availability from chemical supply vendors. The compounds’ chemical structures were refined using Discovery Studio Visualizer and Chimera software for future in-silico docking studies. The structures with cleaned structural geometry were obtained through D.S. Vis-ualizer for docking in the future. From the literature search of previously presented articles, it was found that methyl eugenol had the greatest percent com-position in O. tenuiflorum. After searching the Pro-tein Data Bank, COX-1, COX-2, and NF Kappa B were found to be the main protein targets of O. ten-uiflorum compounds in the arachidonic acid inflamematory pathway. Thus, the anti-inflammatory proper-ties of O. tenuiflorum have been analyzed in this ar-ticle for future in silico docking.
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