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

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 (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 E

SUBMITTER: Suryavanshi H 

PROVIDER: S-EPMC9067898 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature