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没食子儿茶素没食子酸酯抑制 SARS-CoV-2 的主要蛋白酶（M）并减少其在体外的数量。

Theaflavin 3-gallate inhibits the main protease (M) of SARS-CoV-2 and reduces its count in vitro.

机构信息

Biotechnology Division, CSIR-Institute of Himalayan Bioresource Technology, Palampur, Himachal Pradesh, 176061, India.

Academy of Scientific and Innovative Research, Ghaziabad, Uttar Pradesh, 201002, India.

出版信息

Sci Rep. 2022 Jul 30;12(1):13146. doi: 10.1038/s41598-022-17558-5.

DOI:10.1038/s41598-022-17558-5
PMID:35908093
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9338964/
Abstract

The main protease (M) of SARS-CoV-2 has been recognized as an attractive drug target because of its central role in viral replication. Our previous preliminary molecular docking studies showed that theaflavin 3-gallate (a natural bioactive molecule derived from theaflavin and found in high abundance in black tea) exhibited better docking scores than repurposed drugs (Atazanavir, Darunavir, Lopinavir). In this study, conventional and steered MD-simulations analyses revealed stronger interactions of theaflavin 3-gallate with the active site residues of M than theaflavin and a standard molecule GC373 (a known inhibitor of M and novel broad-spectrum anti-viral agent). Theaflavin 3-gallate inhibited M protein of SARS-CoV-2 with an IC value of 18.48 ± 1.29 μM. Treatment of SARS-CoV-2 (Indian/a3i clade/2020 isolate) with 200 μM of theaflavin 3-gallate in vitro using Vero cells and quantifying viral transcripts demonstrated reduction of viral count by 75% (viral particles reduced from Log10 to Log10). Overall, our findings suggest that theaflavin 3-gallate effectively targets the M thus limiting the replication of the SARS-CoV-2 virus in vitro.

摘要

SARS-CoV-2 的主要蛋白酶（M）因其在病毒复制中的核心作用而被认为是一个有吸引力的药物靶点。我们之前的初步分子对接研究表明，茶黄素 3-没食子酸酯（一种天然的生物活性分子，来源于茶黄素，在红茶中含量丰富）的对接评分优于重新利用的药物（阿扎那韦、达芦那韦、洛匹那韦）。在这项研究中，常规和导向 MD 模拟分析表明，茶黄素 3-没食子酸酯与 M 的活性位点残基的相互作用比茶黄素和标准分子 GC373（M 的已知抑制剂和新型广谱抗病毒剂）更强。茶黄素 3-没食子酸酯抑制 SARS-CoV-2 的 M 蛋白的 IC 值为 18.48 ± 1.29 μM。用 200 μM 的茶黄素 3-没食子酸酯在体外处理 SARS-CoV-2（印度/a3i 谱系/2020 分离株），并用 Vero 细胞定量病毒转录本，证明病毒数量减少了 75%（病毒颗粒从 Log10 减少到 Log10）。总的来说，我们的研究结果表明，茶黄素 3-没食子酸酯有效地靶向 M，从而限制了 SARS-CoV-2 病毒在体外的复制。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e9ae/9338964/526eff80044f/41598_2022_17558_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e9ae/9338964/ea23e238628a/41598_2022_17558_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e9ae/9338964/c1332c4afcf6/41598_2022_17558_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e9ae/9338964/0d94d262ce4a/41598_2022_17558_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e9ae/9338964/81d5d2015e9f/41598_2022_17558_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e9ae/9338964/526eff80044f/41598_2022_17558_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e9ae/9338964/ea23e238628a/41598_2022_17558_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e9ae/9338964/c1332c4afcf6/41598_2022_17558_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e9ae/9338964/0d94d262ce4a/41598_2022_17558_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e9ae/9338964/81d5d2015e9f/41598_2022_17558_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e9ae/9338964/526eff80044f/41598_2022_17558_Fig5_HTML.jpg

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