Dataset Information
Design, synthesis and docking study of Vortioxetine derivatives as a SARS-CoV-2 main protease inhibitor.
Ontology highlight
ABSTRACT: 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 (Mpro) 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 Mpro of SARS-CoV-2 in comparison with remdesivir (an EUA approved drug against SARS-CoV-2 Mpro) and vortioxetine.Conclusion
This study shows that some vortioxetine derivatives can be developed into promising drugs for COVID-19 treatment.
SUBMITTER: Suryavanshi H
PROVIDER: S-EPMC9067898 | biostudies-literature | 2022 Jun
REPOSITORIES: biostudies-literature
Publications
Design, synthesis and docking study of Vortioxetine derivatives as a SARS-CoV-2 main protease inhibitor.
Daru : journal of Faculty of Pharmacy, Tehran University of Medical Sciences 20220504 1
<h4>Purpose</h4>Vortioxetine an anti-depressant FDA-drug recently reported showing better in vitro efficacy against SARS-CoV-2.<h4>Methods</h4>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<sup>pro</sup>) of SARS-CoV-2, of reported and ten newly synthesized vortioxetine derivat ...[more]