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利用植物化学物质靶向血清素受体——一项计算机模拟研究。

Targeting serotonin receptors with phytochemicals - an in-silico study.

作者信息

Elalouf Amir, Rosenfeld Amit Yaniv, Maoz Hanan

机构信息

Department of Management, Bar-Ilan University, Ramat Gan, 5290002, Israel.

出版信息

Sci Rep. 2024 Dec 5;14(1):30307. doi: 10.1038/s41598-024-76329-6.

DOI:10.1038/s41598-024-76329-6
PMID:39638796
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11621125/
Abstract

The potential of natural phytochemicals in mitigating depression has been supported by substantial evidence. This study evaluated a total of 88 natural phytochemicals with potential antidepressant properties by targeting serotonin (5-HT) receptors (5-HT1A, 5-HT4, and 5-HT7) using molecular docking, ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) analysis, internal coordinates normal mode analysis (NMA), molecular dynamics simulation (MDS), and free energy calculation. Five evaluated compounds (Genistein, Kaempferol, Daidzein, Peonidin, and glycitein) exhibited favorable pharmacokinetic properties and improved binding scores, indicating their potential as effective antidepressants. Redocking and superimposition analysis of 5-HT with cocrystal structures validated these findings. Furthermore, NMA, MDS, and free energy calculations confirmed the stability and deformability of the ligand-receptor complexes, suggesting that these phytochemicals can effectively interact with 5-HT receptors to modulate depressive symptoms. These powerful phytochemicals, abundantly found in soybeans, fruits, vegetables, and herbs, represent a promising avenue for developing natural treatments for depression. Further in vitro and in vivo studies are warranted to explore their efficacy in alleviating stress and depression through their interactions with 5-HT receptors.

摘要

大量证据支持了天然植物化学物质在缓解抑郁症方面的潜力。本研究通过分子对接、ADMET（吸收、分布、代谢、排泄和毒性）分析、内坐标正常模式分析（NMA）、分子动力学模拟（MDS）和自由能计算，针对血清素（5-HT）受体（5-HT1A、5-HT4和5-HT7）评估了总共88种具有潜在抗抑郁特性的天然植物化学物质。五种评估化合物（染料木黄酮、山奈酚、大豆苷元、芍药色素和黄豆黄素）表现出良好的药代动力学性质和改善的结合分数，表明它们作为有效抗抑郁药的潜力。5-HT与共晶体结构的重新对接和叠加分析验证了这些发现。此外，NMA、MDS和自由能计算证实了配体-受体复合物的稳定性和可变形性，表明这些植物化学物质可以有效地与5-HT受体相互作用以调节抑郁症状。这些在大豆、水果、蔬菜和草药中大量发现的强大植物化学物质，为开发抑郁症的天然治疗方法提供了一条有前景的途径。有必要进行进一步的体外和体内研究，以探索它们通过与5-HT受体相互作用缓解压力和抑郁症的功效。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7887/11621125/99b34c2e4deb/41598_2024_76329_Fig10_HTML.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7887/11621125/3f990b59be4d/41598_2024_76329_Fig5_HTML.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7887/11621125/40f9acf3c1aa/41598_2024_76329_Fig7_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7887/11621125/743f47d69ef9/41598_2024_76329_Fig8_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7887/11621125/d159a5446e5c/41598_2024_76329_Fig9_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7887/11621125/99b34c2e4deb/41598_2024_76329_Fig10_HTML.jpg

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