Synthesis, Crystal Structure, Theoretical Calculations, Antibacterial Activity, Electrochemical Behavior, and Molecular Docking of Ni(II) and Cu(II) Complexes with Pyridoxal-Semicarbazone

Abstract

New Ni (II) and Cu (II) complexes with pyridoxal-semicarbazone were synthesized and their structures were solved by X-ray crystallography. This analysis showed the bis-ligand octahedral structure of [Ni(PLSC-H)2]·H2O and the dimer octahedral structure of [Cu(PLSC)(SO4)(H2O)]2·2H2O. Hirshfeld surface analysis was employed to determine the most important intermolecular interactions in the crystallographic structures. The structures of both complexes were further examined using density functional theory and natural bond orbital analysis. The photocatalytic decomposition of methylene blue in the presence of both compounds was investigated. Both compounds were active toward E. coli and S. aureus, with a minimum inhibition concentration similar to that of chloramphenicol. The obtained complexes led to the formation of free radical species, as was demonstrated in an experiment with dichlorofluorescein-diacetate. It is postulated that this is the mechanistic pathway of the antibacterial and photocatalytic activities. Cyclic voltammograms of the compounds showed the peaks of the reduction of metal ions. A molecular docking study showed that the Ni(II) complex exhibited promising activity towards Janus kinase (JAK), as a potential therapy for inflammatory diseases, cancers, and immunologic disorders.

Theoretical Insights into Different Complexation Modes of Dioxovanadium(V) Compounds with Pyridoxal Semicarbazone/Thiosemicarbazone/S-Methyl-iso-thiosemicarbazone Ligands

“…These values nicely follow the electronegativity change of the donor atoms; further insight into these interactions is presented in the following section. The other bond lengths are within the expected range and do not change significantly upon the change in substituent, as examined previously within our research group [ 20 , 21 , 22 , 23 ].…”

Iron(II) and cobalt(II) Complexes of 3,4‐Dihydroxybenzaldehyde‐4‐ethylthiosemicarbazone: Synthesis, Spectral Studies and Molecular Docking

“…Overall, the molecular docking results revealed that the H 2 BETSC ligand and its complexes show promising activity toward the proteins under investigation comparable to those of reported literature [52–55] . And they exhibit a significant binding on the 1KZN protein more than 5ZHZ binding protein.…”

“…Overall, the molecular docking results revealed that the H 2 BETSC ligand and its complexes show promising activity toward the proteins under investigation comparable to those of reported literature. [52][53][54][55] And they exhibit a significant binding on the 1KZN protein more than 5ZHZ binding protein. Among the studied compounds the [Co(H 2 BETSC) 2 showed better binding affinities to topoisomerase II (1KZN) and topoisomerase IV (5ZHZ).…”

Effects of changing ions on the crystal design, non-covalent interactions, antimicrobial activity, and molecular docking of Cu(II) complexes with a pyridoxal-hydrazone ligand

“…It is noteworthy that, in all complexes, the ligand is in zwitterionic form with the protonation of the N1 nitrogen pyridine ring and deprotonation of the O2 atom, as reported in the literature for other similar metal complexes with pyridoxal ligands ( Jevtovic et al, 2023 ; Jevtovic et al, 2022 ). The value found between 123.7 (7) and 125.3 (2)° for the bond angle C3–N1–C4 indicates the presence of a proton on the N1 atom, as this angle has been observed for deprotonated forms of similar ligands with the value of about 118° ( Jevtovic et al, 2022 ).…”