Synthesis and Characterization of Novel 2-Pyridine Mono(thio)carbohydrazones as Promising Antioxidant and Antimicrobial Agents. Experimental and Theoretical Approach

Abstract

Four new derivatives of 2-pyridine mono(thio)carbohydrazones were synthesized by condensation of carbaldehydes with carbohydrazide and thiocarbohydrazide following a known procedure. Compounds obtained were characterized using FT-IR, NMR, and UV-Vis spectroscopy, and their purity was determined by elemental analysis. Within the investigation of biological activity, four derivatives were subjected to antioxidative and antimicrobial studies, showing significant results. All obtained results concerning biological activity were supported by TD-DFT calculations. Comparing, monothiocarbohydrazones have shown much better activity than monocarbohydrazones. As a part of the characterization of potentially biologically active compounds ionization constants of synthesized compounds were theoretically predicted, experimentally determined and their mutual similarities i.e. differences were confirmed with NBO analysis.