SARS CoV 2 has spread worldwide and caused a major outbreak of coronavirus disease 2019 (COVID-19). To date, no licensed drug or a vaccine is available against COVID19.

Starting from all of the resolved SARS CoV2 crystal structures, this study aims to find inhibitors for all of the SARS CoV2 proteins. To achieve this, I used PocketMatch to test the similarity of approved drugs binding sites against all of the binding sites found on SARS CoV 2 proteins. After that docking was used to confirm the results.

I found drugs that inhibit the main protease, Nsp12 and Nsp3. The discovered drugs are either in clinical trials (Sildenafil, Lopinavir, Ritonavir) or have in vitro antiviral activity (Nelfinavir, Indinavir, Amprenavir, depiqulinum , Gemcitabine, Raltitrexed, Aprepitant, montelukast, Ouabain, Raloxifene) whether against SARS CoV 2 or other viruses. In addition to this, further analysis of pockets revealed a steroidal pocket that might open the door to hypotheses on why the mortality of men is higher than women.

Many of the in silico repurposing studies test binding of the compound to the target using docking. The significance of this study adds to the similarity between the drug binding site and the target binding site. This takes into consideration the dynamic behaviour of the pocket after ligand binding.

SARS CoV 2已在全球范围内传播，并引起了2019年冠状病毒疾病的重大爆发（COVID-19）。迄今为止，尚无针对COVID19的许可药物或疫苗。

从所有已解析的SARS CoV2晶体结构开始，本研究旨在寻找所有SARS CoV2蛋白的抑制剂。为此，我使用PocketMatch测试了批准的药物结合位点与SARS CoV 2蛋白上所有结合位点的相似性。之后，对接用于确认结果。

我发现抑制主要蛋白酶Nsp12和Nsp3的药物。所发现的药物在临床试验中（西地那非，洛品那韦，利托那韦）或具有体外抗病毒活性（奈非那韦，印地那韦，安普那韦，地皮古林，吉西他滨，拉替曲定，阿瑞匹坦，孟鲁司特，瓦巴因，雷洛昔芬）是否抗SARS CoV 2或其他病毒。除此之外，对口袋的进一步分析揭示了一个类固醇口袋，这可能为人们解释为什么男性的死亡率高于女性的假设打开了大门。

许多计算机重用研究使用对接技术测试化合物与靶标的结合。这项研究的意义增加了药物结合位点和靶结合位点之间的相似性。这考虑了配体结合后口袋的动态行为。