论文标题
在临床批准的药物鉴定SARS-COV-2的主要蛋白酶的临床批准药物中，COVID-19
In silico identification of clinically approved medicines against the main protease of SARS-CoV-2, causative agent of covid-19
论文作者
论文摘要
由SARS-COV-2触发的COVID-19大流行是全球健康灾难。主要蛋白酶是冠状病毒中有吸引力的药物靶标，因为它在处理从病毒RNA转换的多蛋白中的重要作用。目前没有SARS-COV-2引起的这种疾病的确切药物或治疗。在本研究中，我们通过分子对接研究报告了一些FDA批准的药物对SARS-COV-2主要蛋白酶的潜在抑制活性，以研究其在蛋白酶活性位点中的结合亲和力。停靠研究表明，药物oseltamivir（抗H1N1药物），利福平（抗TB药物），玛拉维罗克（Maraviroc （抗疟疾药物）在蛋白酶的活跃部位具有相似或更高亲和力的活性位点结合。但是，在这项研究中测试的药物分子的内在能力，需要通过进行体外和体内研究来进一步验证。此外，这项研究扩展了当前药物被考虑的潜在用途，并用于构成快速扩展的SARS-COV-2感染。
The COVID-19 pandemic triggered by SARS-CoV-2 is a worldwide health disaster. Main protease is an attractive drug target among coronaviruses, due to its vital role in processing the polyproteins that are translated from the viral RNA. There is presently no exact drug or treatment for this diseases caused by SARS-CoV-2. In the present study, we report the potential inhibitory activity of some FDA approved drugs against SARS-CoV-2 main protease by molecular docking study to investigate their binding affinity in protease active site. Docking studies revealed that drug Oseltamivir (anti-H1N1 drug), Rifampin (anti-TB drug), Maraviroc, Etravirine, Indinavir, Rilpivirine (anti-HIV drugs) and Atovaquone, Quinidine, Halofantrine, Amodiaquine, Tetracylcine, Azithromycin, hydroxycholoroquine (anti-malarial drugs) among others binds in the active site of the protease with similar or higher affinity. However, the in-silico abilities of the drug molecules tested in this study, further needs to be validated by carrying out in vitro and in vivo studies. Moreover, this study spreads the potential use of current drugs to be considered and used to comprise the fast expanding SARS-CoV-2 infection.
