Chaga药菇Inonotus obliquus (Agaricomycetes)酚类化合物治疗肝癌的机制研究:数据库和模拟方法。

Hui-Xuan Tan, Yue-Ting Wang, Ruo-Lin Shen, Ming Jiang
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引用次数: 0

摘要

斜凤头菌是一种具有高酚含量的大型真菌,已被证明具有治疗肝癌的良好潜力。然而,关于其在肝癌治疗中的作用机制的研究却很少。为探索其作用机制,我们采用网络药理学方法,从斜刺草中收集酚类化合物,发现与肝癌相关的潜在靶点,并研究其与相关信号通路的关联。此外,我们还进行了分子对接,以探索斜叶莲酚类化合物与核心靶点的结合能力。最后,进行了分子动力学模拟,以评估蛋白质-配体复合物的结合稳定性。从中国知网(CNKI)数据库中共鉴定出22个酚类化合物。PPI网络中的10个核心靶点包括VEGFA、CTNNB1、KDR、VAV3、VAV2、CDC42、TP53、CBL、CCND1和CDK2,它们主要与肿瘤血管生成、侵袭、迁移和细胞周期有关。氧化石墨烯分析得出1487种生物过程、99种细胞成分和207种分子功能。同时,KEGG富集分析鉴定出103条信号通路,其中MAPK通路标注的靶点最多。此外,分子对接结果表明,斜叶草中的酚类化合物可以有效结合PPI网络中的10个核心靶点,其中靶点CDK2的总结合能最低。最后,分子动力学模拟的结果表明,在100 ns以上的时间内,黄皮苷、槲皮素、异鼠李素-3- o -葡萄糖苷和芦丁等酚类化合物可以稳定地与靶CDK2结合。综上所述,这些研究结果表明,斜刺草中的酚类化合物通过多种靶点和信号通路调节肝癌细胞的增殖、迁移和侵袭能力。本研究为开发斜刺草酚类化合物作为肝癌治疗剂提供了科学参考。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Mechanistic Study of Chaga Medicinal Mushroom Inonotus obliquus (Agaricomycetes) Phenolic Compounds in the Treatment of Liver Cancer: A Database and Simulation Approach.

Inonotus obliquus is a large fungus with high phenolic content that has demonstrated promising potential for the treatment of liver cancer. However, studies investigating its mechanism of action in the treatment of liver cancer are scarce. To explore its mechanism of action, network pharmacology was used to collect phenolic compounds from I. obliquus, identify potential targets related to liver cancer, and examine their association with relevant signaling pathways. Moreover, molecular docking was conducted to explore the binding abilities between the phenolic compounds of I. obliquus and core targets. Finally, molecular dynamics simulations were performed to assess the binding stability of protein-ligand complexes. A total of 22 phenolic compounds were identified in I. obliquus in the CNKI database. The 10 core targets in the PPI network included VEGFA, CTNNB1, KDR, VAV3, VAV2, CDC42, TP53, CBL, CCND1 and CDK2, all of which were primarily related to tumor angiogenesis, invasion, migration and cell cycle. GO analysis yielded 1487 biological processes, 99 cellular components, and 207 molecular functions. Meanwhile, KEGG enrichment analysis identified 103 signaling pathways, of which the MAPK pathway had the most annotated targets. Additionally, the results of molecular docking indicated that phenolic compounds in I. obliquus could effectively bind to the 10 core targets in the PPI network, with the lowest overall binding energy observed for the target CDK2. Finally, the results of molecular dynamics simulation demonstrated that over 100 ns, the phenolic compounds in I. obliquus, namely hesperetin, quercetin, isorhamnetin-3-O-glucoside, and rutin, could stably bind to the target CDK2. Overall, these findings indicated that phenolic compounds in I. obliquus regulate the proliferative, migratory and invasive abilities of liver cancer cells through multiple targets and signaling pathways. This study provides a scientific reference for the development of I. obliquus phenolic compounds as therapeutic agents for liver cancer.

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