Novel series of thiazole-based complxes; characterization, structural optimization, in-vitro and in-silico assessments against Covid-19 virus compared to Palxlovid drug

Abstract

ABSTRACT. New thiazole-based complexes were prepared and suggested to be 1:1 metal to ligand ratio. This formula was built depending on different analyses. Various spectroscopic tools were used to confirm the mode of bonding for the ligand towards the metal ions. The ligand behaved as a neutral bidentate mode towards Cu(II), Co(II) and Ni(II) ions. The DFT method was applied to confirm the nucleophilicity of O(13) and N(2) atoms which qualified for excellent coordination. The new compounds were in-silico tested against 6lu7 and 6lzg as the main protease complex of COVID-19 and the receptor of coronavirus spike, respectively. This is according to the recent use of a thiazole-based compound (ritonavir) in treatment of COVID-19. This study was extended to handle the paxlovid antiviral (nirmatrelvir and ritonavir) in comparing to new compounds. The ritonavir drug as well as the Co(II) complex appeared as promising inhibitors. To deepen the study, we tested the cytotoxicity of the complexes and interestingly, the Co(II) complex showed a vital inhibition for liver and prostate cancers which exceeds 5-fluorouracil drug.   KEY WORDS: New complexes, Spectral studies, Molecular modelling, In-silico methods towards COVID-19   Bull. Chem. Soc. Ethiop. 2023, 37(2), 427-447.                                                              DOI: https://dx.doi.org/10.4314/bcse.v37i2.13