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A detailed experimental and computational study of Cd complexes with pyridyl-based thiazolyl-hydrazones

Interest in Cd complexes has been growing in recent years. Cd complexes areconsidered a potential solution in the search for novel antibiotics that can fightantimicrobial resistance. In addition, Cd complexes draw attention to materialchemistry. The main objective of this work was to prepare the firstCd(II) complexes with anionic forms of pyridine-based thiazolyl hydrazone(THs) ligands HLS2[(E)-4-(4-methoxyphenyl)-2-(2-[pyridine-2- ylmethylene]hydrazinyl)thiazole] and HLS3[(E)-2- (2-[pyridine-2-ylmethylene]hydrazinyl)-4-(p- tolyl)thiazole] and perform their structural and spectroscopic characteri-zation, as well as stability in solution and upon heating. Studies related to theirbiological activities and possible electrochromic applications are also beingconducted. Complexes [Cd(HLS2)2](1) and [Cd(HLS3)2](2) have been charac-terized by a single-crystal X-ray diffraction and computational analysis of inter-molecular interactions responsible for their solid-state structures wasperformed. Thermal stability of1and2in the solid-state was analyzed byTGA/MS, where as their solution stability was determined by the spectropho-tometric titration method. Electrochemical andin situUV–Vis spectroelectro- chemical analyses of1and2were carried out to determine redox mechanismsand the influence of the substituents and electrolytes on their redox responses.The antioxidant capacity of both complexes was tested in antioxidant assays, while their antimicrobial activity was tested against five Gram-positive andfour Gram-negative bacteria, as well as against three fungi. The obtainedresults indicate their potent antioxidant capacity. The antimicrobial activity ofinvestigated compounds on almost all tested bacterial strains was strongerthan that of the standard antibiotic erythromycin. The results of docking stud-ies indicate that the minor groove DNA is the possible biological target of1and2.KEYWORDSantimicrobial activity, Cd(II) complex, docking, in situspectroelectrochemistry, thiazolylhydrazonesReceived: 18 July 2022Revised: 14 October 2022Accepted: 20 October 2022DOI: 10.1002/aoc.6942Appl Organomet Chem.2023 ; 37:e6942.wileyonlinelibrary.com/journal/ aoc© 2022 John Wiley & Sons Ltd.1of20https://doi.org/10.1002/aoc.6942

antimicrobial activity ; Cd(II) complex ; docking ; in situspectroelectrochemistry ; thiazolylhydrazones

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