Although the coronavirus disease 2019 (COVID-19) pandemic caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is wreaking havoc and resulting in mortality and morbidity across the planet, novel treatments are urgently needed. Drug repurposing offers an innovative approach in this context. We report here new findings on the in silico potential of several antimalarial drugs for repurposing against COVID-19. We conducted analyses by docking the compounds against two SARS-CoV-2–specific targets: (1) the receptor binding domain spike protein and (2) the main protease of the virus (M^Pro) using the Schrödinger software. Importantly, the docking analysis revealed that doxycycline (DOX) showed the most effective binding to the spike protein of SARS-CoV-2, whereas halofantrine and mefloquine bound effectively with the main protease among the antimalarial drugs evaluated in the present study. The in silico approach reported here suggested that DOX could potentially be a good candidate for repurposing for COVID-19. In contrast, to decipher the actual potential of DOX and halofantrine against COVID-19, further in vitro and in vivo studies are called for. Drug repurposing warrants consideration as a viable research and innovation avenue as planetary health efforts to fight the COVID-19 continue.

中文翻译：

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批准的针对COVID-19的抗疟药物的计算机应用潜力。

尽管由严重的急性呼吸系统综合症冠状病毒2（SARS-CoV-2）引起的2019年冠状病毒病（COVID-19）大流行正在肆虐，并导致整个星球的死亡率和发病率，但迫切需要新颖的治疗方法。在此背景下，药物再利用提供了一种创新的方法。我们在这里报告了几种抗疟药对COVID-19的再利用的计算机潜在潜力的新发现。我们通过将化合物与两个SARS-CoV-2特异性靶标对接来进行分析：（1）受体结合域刺突蛋白和（2）病毒的主要蛋白酶（M ^Pro）使用Schrödinger软件。重要的是，对接分析显示，强力霉素（DOX）与SARS-CoV-2的刺突蛋白表现出最有效的结合，而在本研究中评估的抗疟疾药物中，halantantrine和甲氟喹与主要蛋白酶有效结合。将在硅片的做法这里报告建议，DOX可能是重新规划为COVID-19一个很好的候选人。相比之下，为了破译DOX和氟番嘌呤抗COVID-19的实际潜力，需要进一步的体外和体内研究。随着行星健康与COVID-19斗争的不断进行，重新利用药物成为一种可行的研究和创新途径。