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海洋藻类药物 CYP1A2 和 CYP3A4 抑制剂的计算机筛选与体外检测

Screening of Human CYP1A2 and CYP3A4 Inhibitors from Seaweed In Silico and In Vitro.

机构信息

Marine Biotechnology Research Center, Jeonnam Bioindustry Foundation, 21-7, Nonggongdanji 4Gil, Wando-eup, Wando-gun, Jeollanam-do 59108, Korea.

School of Biological Sciences and Technology, Chonnam National University, Gwangju 61186, Korea.

出版信息

Mar Drugs. 2020 Nov 29;18(12):603. doi: 10.3390/md18120603.

DOI:10.3390/md18120603
PMID:33260381
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7760626/
Abstract

Phenolic compounds and carotenoids are potential inhibitors of cytochrome P450s. Sixteen known compounds, phenolic compounds and carotenoids from seaweed were examined for potential inhibitory capacity against CYP1A2 and CYP3A4 in silico and in vitro. Morin, quercetin, and fucoxanthin inhibited the enzyme activity of CYP1A2 and CYP3A4 in a dose-dependent manner. The IC values of morin, quercetin, and fucoxanthin were 41.8, 22.5, and 30.3 μM for CYP1A2 and 86.6, 16.1, and 24.4 μM for CYP3A4, respectively. Siphonaxanthin and hesperidin did not show any significant effect on CYP1A2, but they slightly inhibited CYP3A4 activity at high concentrations. In silico modeling of CYP's binding site revealed that the potential inhibitors bound in the cavity located above the distal surface of the heme prosthetic group through the 2a or 2f channel of CYPs. This study presents an approach for quickly predicting CYP inhibitory activity and shows the potential interactions of compounds and CYPs through in silico modeling.

摘要

酚类化合物和类胡萝卜素是细胞色素 P450s 的潜在抑制剂。本研究在计算机模拟和体外实验中，检测了海藻中 16 种已知的酚类化合物和类胡萝卜素对 CYP1A2 和 CYP3A4 的潜在抑制能力。桑色素、槲皮素和岩藻黄质以剂量依赖的方式抑制 CYP1A2 和 CYP3A4 的酶活性。桑色素、槲皮素和岩藻黄质对 CYP1A2 的 IC 值分别为 41.8、22.5 和 30.3 μM，对 CYP3A4 的 IC 值分别为 86.6、16.1 和 24.4 μM。岩藻黄质和橙皮苷对 CYP1A2 没有明显的抑制作用，但在高浓度时对 CYP3A4 活性有轻微的抑制作用。CYP 结合位点的计算机模拟表明，潜在抑制剂通过 CYP 的 2a 或 2f 通道，结合在位于血红素辅基远端表面上方的腔中。本研究提出了一种快速预测 CYP 抑制活性的方法，并通过计算机模拟显示了化合物与 CYP 之间的潜在相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c55c/7760626/c432531b9ab2/marinedrugs-18-00603-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c55c/7760626/060d3ca7097b/marinedrugs-18-00603-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c55c/7760626/fe8ee979f6ef/marinedrugs-18-00603-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c55c/7760626/092b108397b1/marinedrugs-18-00603-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c55c/7760626/b1b228e56504/marinedrugs-18-00603-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c55c/7760626/ca8c00324a25/marinedrugs-18-00603-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c55c/7760626/8782c13962c0/marinedrugs-18-00603-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c55c/7760626/c432531b9ab2/marinedrugs-18-00603-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c55c/7760626/060d3ca7097b/marinedrugs-18-00603-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c55c/7760626/fe8ee979f6ef/marinedrugs-18-00603-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c55c/7760626/092b108397b1/marinedrugs-18-00603-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c55c/7760626/b1b228e56504/marinedrugs-18-00603-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c55c/7760626/ca8c00324a25/marinedrugs-18-00603-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c55c/7760626/8782c13962c0/marinedrugs-18-00603-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c55c/7760626/c432531b9ab2/marinedrugs-18-00603-g007.jpg

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