Synthesis and molecular docking study of novel COVID-19 inhibitors

Zuhal Gerçek; Deniz Ceyhan; Erol Erçağ

doi:10.3906/kim-2012-25

Synthesis and molecular docking study of novel COVID-19 inhibitors

Turk J Chem. 2021 Jun 30;45(3):704-718. doi: 10.3906/kim-2012-25. eCollection 2021.

Authors

Zuhal Gerçek¹, Deniz Ceyhan², Erol Erçağ²

Affiliations

¹ Department of Chemistry, Faculty of Arts and Sciences, Bülent Ecevit University, Zonguldak Turkey.
² Department of Chemistry, Faculty of Art and Science, Tekirdağ Namık Kemal University, Tekirdağ Turkey.

Abstract

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, ¹H-NMR, ¹³C-NMR, and mass spectroscopy. The compounds presented with their synthesis are inhibitory core structures against SARS-CoV-2 infection.

Keywords: SARS-CoV-2; antiviral drug; molecular docking study; COVID-19.