Inhibition of SARS-CoV-2 main protease 3CLpro by means of α-ketoamide and pyridone-containing pharmaceuticals using in silico molecular docking

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作者：

Elzupir, Amin O. ^{[1
]}

机构：

[1] Imam Mohammad Ibn Saud Islamic University (IMSIU), College of Science, Deanship of Scientific Research, Riyadh,KSA, Saudi Arabia

来源：

Journal of Molecular Structure | 2021年 / 1222卷

关键词：

The coronavirus disease infections (COVID-19) caused by a new type of coronavirus (SARS-CoV-2) have been emerging in the entire world. Therefore; it is necessary to find out potential therapeutic pharmaceuticals for this disease. This study investigates the inhibitory effect of the 3-chymotrypsin-like protease of SARS-CoV-2 (3CLpro) using pharmaceuticals containing α-ketoamide group and pyridone ring based on molecular docking. Of these; eight pharmaceuticals approved by US-Food and Drug Administration have shown good contact with the catalytic residues of 3CLpro. They are telaprevir; temsirolimus; pimecrolimus; aminoglutethimide; apixaban; buspirone; lenalidomide; and pomalidomide. Their binding affinity score ranged from -5.6 to -7.4 kcal/mol. Hydrogen bonds were observed and reported. To the knowledge; this study report for the first time a compound that could be binding to ALA285; the new residue resulting from genetic modification of 3CLpro of SARS-CoV-2 that has increased its catalytic activity 3.6-fold compared with its predecessor 3CLpro of SARS-CoV. It is recommended that telaprevir; and pyridone-containing pharmaceuticals including aminoglutethimide; and pomalidomide be repurposed for COVID-19 treatment after suitable validation and clinical trials. © 2020;

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