Background: The novel coronavirus disease (COVID-19) is caused by a new strain (SARS-CoV-2) that erupted in 2019. Nowadays, it is a great threat that claims uncountable lives worldwide. There is no specific chemotherapeutics developed yet to combat COVID-19. Therefore, scientists have been devoted to the quest of the medicine that can cure COVID-19.

Objective: Existing antivirals, such as ASC09/ritonavir, lopinavir/ritonavir with or without umifenovir in combination with antimalarial chloroquine or hydroxychloroquine, have been repurposed to fight the current coronavirus epidemic. Exact biochemical mechanisms of these drugs towards COVID-19 have not been discovered to date.

Methods: In-silico molecular docking can predict the mode of binding to sort out the existing chemotherapeutics having a potential affinity towards inhibition of the COVID-19 target. An attempt has been made in the present work to carry out docking analyses of 34 drugs, including antivirals and antimalarials, to explain explicitly the mode of interactions of these ligands towards the COVID-19protease target.

中文翻译：

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抗病毒和抗疟药物的再利用以利用基于结构的分子对接来寻求化学疗法以对抗 COVID-19

背景：新型冠状病毒病 (COVID-19) 是由 2019 年爆发的一种新毒株 (SARS-CoV-2) 引起的。如今，它是一个巨大的威胁，在全球范围内夺去了无数人的生命。目前还没有开发出特定的化学疗法来对抗 COVID-19。因此，科学家们一直致力于寻找可以治愈 COVID-19 的药物。

目的：现有的抗病毒药物，如 ASC09/利托那韦、洛匹那韦/利托那韦，联合或不联合乌米诺韦联合抗疟药氯喹或羟氯喹，已被重新用于抗击当前的冠状病毒流行。迄今为止，尚未发现这些药物对 COVID-19 的确切生化机制。

方法：计算机内分子对接可以预测结合模式，以筛选出对抑制 COVID-19 靶标具有潜在亲和力的现有化疗药物。目前的工作已尝试对 34 种药物（包括抗病毒药和抗疟药）进行对接分析，以明确解释这些配体对 COVID-19 蛋白酶靶标的相互作用模式。