The coronavirus disease 2019 (COVID-19), which emerged in December 2019, continues to be a serious health concern worldwide. There is an urgent need to develop effective drugs and vaccines to control the spread of this disease. In the current study, the main phytochemical compounds of Nigella sativa were screened for their binding affinity for the active site of the RNA-dependent RNA polymerase (RdRp) enzyme of the severe acute respiratory syndrome-coronavirus-2 (SARS-CoV-2). The binding affinity was investigated using molecular docking methods, and the interaction of phytochemicals with the RdRp active site was analyzed and visualized using suitable software. Out of the nine phytochemicals of N. sativa screened in this study, a significant docking score was observed for four compounds, namely α-hederin, dithymoquinone, nigellicine, and nigellidine. Based on the findings of our study, we report that α-hederin, which was found to possess the lowest binding energy (–8.6 kcal/mol) and hence the best binding affinity, is the best inhibitor of RdRp of SARS-CoV-2, among all the compounds screened here. Our results prove that the top four potential phytochemical molecules of N. sativa, especially α-hederin, could be considered for ongoing drug development strategies against SARS-CoV-2. However, further in vitro and in vivo testing are required to confirm the findings of this study.

2019 年冠状病毒病 (COVID-19) 于 2019 年 12 月出现，继续成为全球严重的健康问题。迫切需要开发有效的药物和疫苗来控制这种疾病的传播。在目前的研究中，筛选了黑种草的主要植物化学化合物对严重急性呼吸系统综合症冠状病毒 2 (SARS-CoV-2) 的 RNA 依赖性 RNA 聚合酶 (RdRp) 的活性位点的结合亲和力. 使用分子对接方法研究结合亲和力，并使用合适的软件分析和可视化植物化学物质与 RdRp 活性位点的相互作用。在N. sativa的九种植物化学物质中在本研究中筛选出的四种化合物，即 α-常春藤素、二百里醌、苯丙胺和苯乙丙啶，观察到显着的对接评分。根据我们的研究结果，我们报告发现具有最低结合能 (–8.6 kcal/mol) 并因此具有最佳结合亲和力的 α-常春藤素是 SARS-CoV-2 的 RdRp 的最佳抑制剂，在这里筛选的所有化合物中。我们的结果证明，水稻的前四种潜在植物化学分子，尤其是 α-常春藤素，可以考虑用于针对 SARS-CoV-2 的持续药物开发策略。然而，需要进一步的体外和体内测试来证实这项研究的结果。