In this study, we examined five previously synthesized compounds and checked their binding affinity towards the SARS-CoV-2 main protease (M^pro) by molecular docking study, and compared the data with three FDA approved drugs, i.e., Remdesivir, Ivermectine and Hydroxychlorochine. In addition, we have investigated the docking study against the main protease of SARS-CoV-2 (M^pro) by using Autodock 4.2 software package. The results suggested that the investigated compounds have property to bind the active position of the protein as reported in approved drugs. Hence, further experimental studies are required. The formation of intermolecular interactions, negative values of scoring functions, free binding energy and the calculated binding constants confirmed that the studied compounds have significant affinity for the specified biotarget. These studied compounds were passed the drug-likeness criteria as suggested by calculating ADME data by SwissADME server. Moreover, the ADMET properties suggested that the investigated compounds to be orally active compounds in human. Furthermore, density functional computations (DFT) were executed by applying GAUSSIAN 09 suit program. In addition, Quantitative Structure-Activity Relationship (QSAR) was studied by applying HyperChem Professional 8.0.3 program.

在这项研究中，我们检查了五种先前合成的化合物，并通过分子对接研究检查了它们对 SARS-CoV-2 主要蛋白酶 (M ^pro ) 的结合亲和力，并将数据与三种 FDA 批准的药物，即 Remdesivir、Ivermectine 和 Hydroxychlorochine 进行了比较. 此外，我们还研究了针对 SARS-CoV-2 主要蛋白酶（M ^pro) 通过使用 Autodock 4.2 软件包。结果表明，所研究的化合物具有结合蛋白质活性位置的特性，如已批准药物中所报道的那样。因此，需要进一步的实验研究。分子间相互作用的形成、评分函数的负值、自由结合能和计算出的结合常数证实了所研究的化合物对指定的生物靶标具有显着的亲和力。这些研究的化合物通过了 SwissADME 服务器计算 ADME 数据所建议的类药性标准。此外，ADMET 特性表明所研究的化合物是人体口服活性化合物。此外，通过应用 GAUSSIAN 09 suit 程序执行密度泛函计算 (DFT)。此外，通过应用 HyperChem Professional 8.0.3 程序研究定量构效关系(QSAR)。