滨蒿花来源的甲氧基黄酮对 SARS-CoV-2 3CLpro 的抑制活性。
The inhibitory activity of methoxyl flavonoids derived from Inula britannica flowers on SARS-CoV-2 3CLpro.
机构信息
Department of Herbal Crop Research, National Institute of Horticultural & Herbal Science, RDA, Eumsung 27709, Republic of Korea.
Division of Biological Science and Technology, Yonsei University, Wonju 26493, Republic of Korea.
出版信息
Int J Biol Macromol. 2022 Dec 1;222(Pt B):2098-2104. doi: 10.1016/j.ijbiomac.2022.10.008. Epub 2022 Oct 5.
In our ongoing efforts to identify effective natural antiviral agents, four methoxy flavonoids (1-4) were isolated from the Inula britannica flower extract. Their structures were elucidated using nuclear magnetic resonance. Flavonoids 1-4 exhibited inhibitory activity against SARS- CoV-2 3CLpro with IC values of 41.6 ± 2.5, 35.9 ± 0.9, 32.8 ± 1.2, and 96.6 ± 3.4 μM, respectively. Flavonoids 1-3 inhibited 3CLpro in a competitive manner. Based on molecular simulations, key amino acids that form hydrogen bond with inhibitor 3 were identified. Finally, we found that inhibitors (1-3) suppressed HCoV-OC43 coronavirus proliferation at micromole concentrations.
在我们不断努力寻找有效天然抗病毒药物的过程中，从旋覆花（Inula britannica）花提取物中分离得到了四种甲氧基黄酮（1-4）。通过核磁共振确定了它们的结构。黄酮 1-4 对 SARS-CoV-2 3CLpro 的抑制活性分别为 41.6±2.5、35.9±0.9、32.8±1.2 和 96.6±3.4μM。黄酮 1-3 以竞争性方式抑制 3CLpro。基于分子模拟，确定了与抑制剂 3 形成氢键的关键氨基酸。最后，我们发现抑制剂（1-3）在毫摩尔浓度下抑制了 HCoV-OC43 冠状病毒的增殖。
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