新型冠状病毒主要蛋白酶6YNQ黄酮类化合物抑制剂的鉴定：一项分子对接研究

Identification of Potential Flavonoid Inhibitors of the SARS-CoV-2 Main Protease 6YNQ: A Molecular Docking Study

摘要:
目的新型冠状病毒肺炎(COVID-19)的病原体新型冠状病毒(SARS-CoV-2)是导致最近疫情全球大流行的原因，由于目前尚无针对SARS-CoV-2的有效药物或疫苗，我们研究了黄酮类化合物对抗SARS-CoV-2主要蛋白酶6YNQ的潜力。
方法对SARS-CoV-2的主要蛋白酶6YNQ进行计算机模拟研究。
结果所选的21种黄酮类化合物中，芦丁结合能(− 8.7 kcal/mol)最高，与催化位点结合良好。
结论黄酮类化合物对SARS-CoV-2 主要蛋白酶 6YNQ有抑制作用，这些计算模拟研究支持了黄酮类化合物可能有助于COVID-19治疗的假设。

Abstract:
ObjectiveSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the causative agent for coronavirus disease 2019 (COVID-19), is responsible for the recent global pandemic. As there are no effective drugs or vaccines available for SARS-CoV-2, we investigated the potential of flavonoids against SARS-CoV-2 main protease 6YNQ.
MethodsIn silico molecular simulation study against SARS-CoV-2 main protease 6YNQ.
ResultsAmong the 21 selected flavonoids, rutin demonstrated the highest binding energy (− 8.7 kcal/mol) and displayed perfect binding with the catalytic sites.
ConclusionsOur study demonstrates the inhibitory potential of flavonoids against SARS-CoV-2 main protease 6YNQ. These computational simulation studies support the hypothesis that flavonoids might be helpful for the treatment of COVID-19.