Journal
DARU-JOURNAL OF PHARMACEUTICAL SCIENCES
Volume 30, Issue 1, Pages 139-152Publisher
SPRINGER INT PUBL AG
DOI: 10.1007/s40199-022-00441-z
Keywords
Vortioxetine; SARS-CoV-2; Main protease; Remdesivir
Categories
Funding
- [403(Sanc.)]
- [STBT-11012(25)/9/2021-ST SEC]
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In this study, ten new derivatives of vortioxetine were synthesized and their binding efficiency with the main protease of SARS-CoV-2 was compared. The results suggest that some of these derivatives may be potential drugs for COVID-19 treatment.
Purpose Vortioxetine an anti-depressant FDA-drug recently reported showing better in vitro efficacy against SARS-CoV-2. Methods 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 (M-pro) of SARS-CoV-2, of reported and ten newly synthesized vortioxetine derivatives (total thirty-one) in comparison with remdesivir are analyzed and presented in this paper. Results Based on the docking scores predicted by ADV and AD, most vortioxetine derivatives showed better binding efficiency towards M-pro of SARS-CoV-2 in comparison with remdesivir (an EUA approved drug against SARS-CoV-2 M-pro) and vortioxetine. Conclusion This study shows that some vortioxetine derivatives can be developed into promising drugs for COVID-19 treatment.
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