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萜类化合物的作用:使用分子对接、药物诱导转录组和扩散网络分析验证作用模式。

Effect of Terpenes: Verifying Modes of Action Using Molecular Docking, Drug-Induced Transcriptomes, and Diffusion Network Analyses.

机构信息

Korean Medicine (KM) Data Division, Korea Institute of Oriental Medicine, Daejeon 34054, Republic of Korea.

KM Convergence Research Division, Korea Institute of Oriental Medicine, Daejeon 34054, Republic of Korea.

出版信息

Int J Mol Sci. 2024 Apr 24;25(9):4636. doi: 10.3390/ijms25094636.


DOI:10.3390/ijms25094636
PMID:38731856
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11083729/
Abstract

We characterized the therapeutic biological modes of action of several terpenes in F.A Wolf (PC) and proposed a broad therapeutic mode of action for PC. Molecular docking and drug-induced transcriptome analysis were performed to confirm the pharmacological mechanism of PC terpene, and a new analysis method, namely diffusion network analysis, was proposed to verify the mechanism of action against Alzheimer's disease. We confirmed that the compound that exists only in PC has a unique mechanism through statistical-based docking analysis. Also, docking and transcriptomic analysis results could reflect results in clinical practice when used complementarily. The detailed pharmacological mechanism of PC was confirmed by constructing and analyzing the Alzheimer's disease diffusion network, and the antioxidant activity based on microglial cells was verified. In this study, we used two bioinformatics approaches to reveal PC's broad mode of action while also using diffusion networks to identify its detailed pharmacological mechanisms of action. The results of this study provide evidence that future pharmacological mechanism analysis should simultaneously consider complementary docking and transcriptomics and suggest diffusion network analysis, a new method to derive pharmacological mechanisms based on natural complex compounds.

摘要

我们对 F.A. Wolf (PC) 中的几种萜类化合物的治疗生物学作用模式进行了表征,并提出了 PC 的广泛治疗作用模式。进行了分子对接和药物诱导的转录组分析,以确认 PC 萜类化合物的药理机制,并提出了一种新的分析方法,即扩散网络分析,以验证其针对阿尔茨海默病的作用机制。我们通过基于统计的对接分析证实了仅存在于 PC 中的化合物具有独特的作用机制。此外,当互补使用时,对接和转录组分析结果可以反映临床实践中的结果。通过构建和分析阿尔茨海默病扩散网络,证实了 PC 的详细药理机制,并验证了基于小神经胶质细胞的抗氧化活性。在这项研究中,我们使用了两种生物信息学方法来揭示 PC 的广泛作用模式,同时使用扩散网络来识别其详细的药理作用机制。这项研究的结果为未来的药理学机制分析提供了证据,应该同时考虑互补对接和转录组学,并提出扩散网络分析,这是一种基于天然复杂化合物推导药理学机制的新方法。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3113/11083729/5bb36b031271/ijms-25-04636-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3113/11083729/c5752cf511ac/ijms-25-04636-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3113/11083729/94d7b59a3ae8/ijms-25-04636-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3113/11083729/c2ccfca0dad0/ijms-25-04636-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3113/11083729/ae2d187c6420/ijms-25-04636-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3113/11083729/5bb36b031271/ijms-25-04636-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3113/11083729/c5752cf511ac/ijms-25-04636-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3113/11083729/94d7b59a3ae8/ijms-25-04636-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3113/11083729/c2ccfca0dad0/ijms-25-04636-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3113/11083729/ae2d187c6420/ijms-25-04636-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3113/11083729/5bb36b031271/ijms-25-04636-g005.jpg

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本文引用的文献

[1]
Comparative study of the mechanism of natural compounds with similar structures using docking and transcriptome data for improving in silico herbal medicine experimentations.

Brief Bioinform. 2023-9-22

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Front Pharmacol. 2022-10-5

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