In 2020, the world tried to combat the corona virus (COVID-19) pandemic. A proven treatment method specific to Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) is still not found. In this study, seven new antiviral compounds were designed for COVID-19 treatment. The ability of these compounds to inhibit COVID-19’s RNA processing was calculated by the molecular docking study. It has been observed that the compounds can have high binding affinities especially against NSP12 (between -9.06 and -8.00 kcal/mol). The molecular dynamics simulation of NSP12-ZG 7 complex proved the stability of interaction. The synthesis of two most active molecules was performed by one-pot reaction and characterized by FT-IR, 1 H-NMR, 13 C-NMR, and mass spectroscopy. The compounds presented with their synthesis are inhibitory core structures against SARS-CoV-2 infection.
【저자키워드】 COVID-19, SARS-CoV-2, antiviral drug, Molecular docking study, 【초록키워드】 Treatment, Structure, pandemic, SARS-COV-2 infection, molecular docking, virus, binding affinity, Molecular dynamics simulation, RNA, stability, respiratory, Interaction, complex, Compound, mass spectroscopy, inhibitory, Antiviral compound, Seven, inhibit, was performed, characterized, calculated, these compound, 【제목키워드】 molecular docking, inhibitor, synthesis,