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Updated: Sep 24, 2025
Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Design, synthesis and docking study of Vortioxetine derivatives as a SARS-CoV-2 main protease inhibitor
Hemant Suryavanshi1, Raju D Chaudhari2, Vishakha Patil1
1Revarthak Biopharma Pvt. Ltd., Mulkhed Road, Ghotawade, Pune, 412115, Maharashtra, India.
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.
