COMBINATION AND MOLECULAR DOCKING STUDIES OF 1,2,3-TRIAZOLE, PYRIMIDIN-2-THIONE RINGS FOR POTENTIAL ANTI-COVID-19 ACTIVITY

AHMED A. KOZAN; RIYADH J. NAHI

doi:10.5281/zenodo.19907891

Authors

AHMED A. KOZAN Muthanna University, Iraq
RIYADH J. NAHI Muthanna University, Iraq.

DOI:

https://doi.org/10.5281/zenodo.19907891

Keywords:

Heterocyclic Compounds, 1,2,3-Triazole, Chalcones, Pyrimidines, SARS-COV2, COVID-19, Molecular docking, Antivirals.

Abstract

A combination of 1,2,3-triazole and pyrimidin-2-thione moieties in the same matrix was achieved via a multi-step synthetic pathway. The target novel 1,2,3-triaozle-pyrimidin-2-thione derivatives 4a-f were obtained via the condensation reaction of the synthesized chalcones 3a-f with thiourea in the presence of sodium hydroxide. Compounds 4a-f were characterized by FT-IR, ¹H-NMR and ¹³C-NMR spectroscopies. The biological activity of the synthesized compounds 4a-f and their precursors 3a-f as antiviral was studied by molecular docking analysis against two selected enzymes (7dpp and 8cx9) which play an essential role in SARS-CoV-2 replication. Practically, the results revealed that all the synthesized compounds 4a-f and their precursors 3a-f displayed a promising binding affinity into the active site pocket through the target proteins compared to Remdesivir, X77 and N3 as standard antiviral drugs.

Author Biographies

AHMED A. KOZAN, Muthanna University, Iraq

Department of Chemistry/College of Science/AL-Muthanna University, Iraq

RIYADH J. NAHI, Muthanna University, Iraq.

College of Pharmacy/AL-Muthanna University, Iraq.

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