In this study we used molecular docking method to test 248 drugs related to the virus research against spike glycoprotein of SARS-CoV-2. For ten top-ranked drugs the binding sites and interactions with spike glycoprotein were analyzed in detail. The best-scored ligand is the natural biflavonoid amentoflavone. Nine of twelve top-ranked ligands are drugs used for hepatitis C treatment. Among them are ledipasvir, paritaprevir, elbasvir, simeprevir, velpatasvir, glecaprevir and pibrentasvir. The two first-ranked ligands (amentoflavone and ledipasvir) have different binding sites, so their combined use may be effective, but the careful testing is required. We encourage other researchers to explore the combination of amentoflavone and ledipasvir against SARS-CoV-2 in vitro and in vivo.

在这项研究中，我们使用分子对接法测试了248种与该病毒研究有关的药物，以对抗SARS-CoV-2的突波糖蛋白。对于十种排名最高的药物，将详细分析其结合位点以及与峰值糖蛋白的相互作用。得分最高的配体是天然的双黄酮类黄酮。十二种排名最高的配体中有九种是用于丙型肝炎治疗的药物。其中包括ledipasvir，paritaprevir，elbasvir，simeprevir，velpatasvir，glecaprevir和pibrentasvir。排名第一的两个配体（金黄色酮和ledipasvir）具有不同的结合位点，因此它们的组合使用可能有效，但需要仔细测试。我们鼓励其他研究人员在体内外探索抗沙门氏菌冠状病毒2的金黄酮和ledipasvir的组合。