Molecular modeling and docking studies of new antioxidant pyrazole-thiazole hybrids

The phenoxyacetamide moiety was used as a link bridge in the synthesis of a series of novel pyrazole-integrated thiazole derivatives. The condensation of the precursor 2-(4-formylphenoxy)-N -(3-methyl-1H- pyrazol-5-yl)acetamide with thiosemicarbazide resulted in the formation of the corresponding thiosemi-carbazone, which reacted with several alpha-halogenated carbonyl reagents, to afford the targeted pyrazole-thiazole derivatives. The geometrically optimized structures, in addition to the HOMO-LUMO configura-tion and energies of the investigated compounds, were obtained from DFT calculations. Also, the syn-thesized pyrazolyl-thiazole compounds were tested to appraise their antioxidant activity. The theoretical studies through molecular docking were carried out to imitate their antioxidant reactivity for the pro-duced pyrazole-thiazole derivatives. (c) 2022 Elsevier B.V. All rights reserved.

Automated summary

In this study, the phenoxyacetamide moiety was used as a link bridge for the synthesis of novel pyrazole-integrated thiazole derivatives. The synthesized compounds were subjected to geometric optimization and activity evaluation using computational methods.