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蟾毒配基的ADMET特性及抗炎潜力预测

Prediction of ADMET profile and anti-inflammatory potential of chamuangone.

作者信息

Jantarawong Sompot, Wathanaphanit Puripat, Panichayupakaranant Pharkphoom, Pengjam Yutthana

机构信息

Faculty of Medical Technology, Prince of Songkla University, Songkhla, 90110, Thailand.

Department of Pharmacognosy and Pharmaceutical Botany, Faculty of Pharmaceutical Sciences, Prince of Songkla University, Songkhla, 90110, Thailand.

出版信息

Sci Rep. 2025 Jan 23;15(1):2963. doi: 10.1038/s41598-025-86809-y.

DOI:10.1038/s41598-025-86809-y
PMID:39849028
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11757730/
Abstract

Chamuangone, a compound extracted from the leaves of Garcinia cowa, exhibits various biological activities. Yet, its absorption, distribution, metabolism, excretion, and toxicity (ADMET) profile as well as anti-inflammatory effects in macrophages remain unexplored. In this study, we employed a computational tool to predict the ADMET profile of chamuangone and performed molecular docking simulations to assess its interactions with key proteins involved in inflammatory pathways. Additionally, in vitro experiments using lipopolysaccharide (LPS)-induced RAW264.7 macrophages were performed to evaluate its anti-inflammatory effects. The present findings suggest that chamuangone has favorable ADMET properties, interacts strongly with major proteins involved in inflammation, and exhibits anti-inflammatory activity in LPS-induced macrophages, making it a promising anti-inflammatory agent.

摘要

Chamuangone是一种从柯氏藤黄树叶中提取的化合物,具有多种生物活性。然而,其吸收、分布、代谢、排泄和毒性(ADMET)特征以及在巨噬细胞中的抗炎作用仍未得到探索。在本研究中,我们使用一种计算工具来预测chamuangone的ADMET特征,并进行分子对接模拟以评估其与炎症途径中关键蛋白的相互作用。此外,我们还进行了使用脂多糖(LPS)诱导的RAW264.7巨噬细胞的体外实验,以评估其抗炎作用。目前的研究结果表明,chamuangone具有良好的ADMET特性,与参与炎症的主要蛋白强烈相互作用,并在LPS诱导的巨噬细胞中表现出抗炎活性,使其成为一种有前景的抗炎剂。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3573/11757730/8c2b3fc30e12/41598_2025_86809_Fig7_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3573/11757730/4c962e5e4313/41598_2025_86809_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3573/11757730/ff4f261e6584/41598_2025_86809_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3573/11757730/5aa6a1b8878d/41598_2025_86809_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3573/11757730/ab9ca5917203/41598_2025_86809_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3573/11757730/93fcb5f3adb3/41598_2025_86809_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3573/11757730/228c742127f5/41598_2025_86809_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3573/11757730/8c2b3fc30e12/41598_2025_86809_Fig7_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3573/11757730/4c962e5e4313/41598_2025_86809_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3573/11757730/ff4f261e6584/41598_2025_86809_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3573/11757730/5aa6a1b8878d/41598_2025_86809_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3573/11757730/ab9ca5917203/41598_2025_86809_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3573/11757730/93fcb5f3adb3/41598_2025_86809_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3573/11757730/228c742127f5/41598_2025_86809_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3573/11757730/8c2b3fc30e12/41598_2025_86809_Fig7_HTML.jpg

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本文引用的文献

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J Ethnopharmacol. 2024 Dec 5;335:118625. doi: 10.1016/j.jep.2024.118625. Epub 2024 Jul 23.
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Macrophage polarization: an important role in inflammatory diseases.巨噬细胞极化:在炎症性疾病中的重要作用。
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ADMETlab 3.0: an updated comprehensive online ADMET prediction platform enhanced with broader coverage, improved performance, API functionality and decision support.
ADMETlab 3.0:一个更新的全面在线 ADMET 预测平台,具有更广泛的覆盖范围、更高的性能、API 功能和决策支持。
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