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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.“,”Objective Severe 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. Methods In silico molecular simulation study against SARS-CoV-2 main protease 6YNQ. Results Among the 21 selected flavonoids, rutin demonstrated the highest binding energy (? 8.7 kcal/mol) and displayed perfect binding with the catalytic sites. Conclusions Our 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.