Abstract
Two thiazole-based complexes were prepared from Co(II) and Cu(II) ions. The new ligand and its com-plexes were fully characterized by analytical and spectral techniques. The ligand behaved as a neutral tridentate in its keto-form towards the metals via O(8), O(10) and O(18) atoms. This was suggested based on the lower shift of upsilon(CH= O), upsilon(C= O)(amide) and upsilon(C-O) vibrations. The electronic transitions in Co(II)-HL and Cu(II)-HL complexes displayed d-d -transitions which belong to (4)T1g ->(4)A2g(F) & (4)T1g(F) ->(4)T1g (P) and (2)Eg ->(2)T2g, in the two complexes, respectively. ESR spectrum of Cu(II)-HL complex displayed g-factor by the following order; g(parallel to)(2.1740) > g(perpendicular to)(2.0935) > 2.0023, which agrees with octahedral geometry. The ge-ometry optimization was executed by DFT/B3LYP method under valence double zeta polarized basis set (6-31G *), to confirm the structural forms and the mode of bonding. The orientation and the charges of O(8), O(10) and O(18) atoms, support the coordination of the ligand in its keto-form with the metal ions. Pharmacophore profiles were obtained regarding thiazole ligand and other recommended drugs (ar-bidol, avigan and idoxuridine) that used in treatment protocol of COVID-19 pandemic. Also, query was run in MolPort-library to obtain antiviral analogues, to broaden the search for an effective treatment. Three analogues were obtained for arbidol, avigan and idoxuridine drugs, which have the following numbers; MolPort-047-605-64 4, MolPort-004-768-508 and MolPort-028-750-709, respectively. Moreover, molecu-lar docking was carried out to obtain all interaction details and rank the efficiency of thiazole compound versus the three antivirals in their interaction with the two COVID-19 proteins. The outcomes suggested the significant antiviral activity of idoxuridine and thiazole (enol-form), which not reach to eliminate the pandemic exactly. While, arbidol and avigan did not have an effective antiviral role, although they still used in COVID-19 treatment protocol. (c) 2021 Elsevier B.V. All rights reserved.