Design, synthesis and docking study of Vortioxetine derivatives as a SARS-CoV-2 main protease inhibitor

Vortioxetine an anti-depressant FDA-drug recently reported showing better in vitro efficacy against SARS-CoV-2.In this study, we have synthesized ten new derivatives having alkenes, alkynes, benzyl, aryl, and mixed carbamate at the N-terminal of vortioxetine. Then the binding energy and interactions with the crucial amino acid residues in the binding pocket of main protease (MBased on the docking scores predicted by ADV and AD, most vortioxetine derivatives showed better binding efficiency towards MThis study shows that some vortioxetine derivatives can be developed into promising drugs for COVID-19 treatment.