Design, synthesis and docking study of Vortioxetine derivatives as a SARS-CoV-2 main protease inhibitor.
Daru
; 30(1): 139-152, 2022 Jun.
Article
in English
| MEDLINE | ID: covidwho-1889092
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.Keywords
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Main subject:
SARS-CoV-2
/
COVID-19 Drug Treatment
Type of study:
Prognostic study
Limits:
Humans
Language:
English
Journal:
Daru
Year:
2022
Document Type:
Article
Affiliation country:
S40199-022-00441-z
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