Synthesis, Crystal Structure, Theoretical Calculations, Antibacterial Activity, Electrochemical Behavior, and Molecular Docking of Ni(II) and Cu(II) Complexes with Pyridoxal-Semicarbazone
Violeta Jevtovic,
Njood Alshammari,
Salman Latif,
Abdulmohsen Khalaf Dhahi Alsukaibi,
Jamal Humaidi,
Tahani Y. A. Alanazi,
Fahad Abdulaziz,
Samah I. Matalka,
Nebojša Đ. Pantelić,
Milica Marković,
Aleksandra Rakić,
Dušan Dimić
Affiliations
Violeta Jevtovic
Department of Chemistry, College of Science, University of Hail, Ha’il 81451, Saudi Arabia
Njood Alshammari
Department of Chemistry, College of Science, University of Hail, Ha’il 81451, Saudi Arabia
Salman Latif
Department of Chemistry, College of Science, University of Hail, Ha’il 81451, Saudi Arabia
Abdulmohsen Khalaf Dhahi Alsukaibi
Department of Chemistry, College of Science, University of Hail, Ha’il 81451, Saudi Arabia
Jamal Humaidi
Department of Chemistry, College of Science, University of Hail, Ha’il 81451, Saudi Arabia
Tahani Y. A. Alanazi
Department of Chemistry, College of Science, University of Hail, Ha’il 81451, Saudi Arabia
Fahad Abdulaziz
Department of Chemistry, College of Science, University of Hail, Ha’il 81451, Saudi Arabia
Samah I. Matalka
Department of Chemistry, College of Science, University of Hail, Ha’il 81451, Saudi Arabia
Nebojša Đ. Pantelić
Department of Chemistry and Biochemistry, Faculty of Agriculture, University of Belgrade, Nemanjina 6, 11080 Belgrade, Serbia
Milica Marković
Faculty of Physical Chemistry, University of Belgrade, Studentski trg 12-16, 11000 Belgrade, Serbia
Aleksandra Rakić
Faculty of Physical Chemistry, University of Belgrade, Studentski trg 12-16, 11000 Belgrade, Serbia
Dušan Dimić
Faculty of Physical Chemistry, University of Belgrade, Studentski trg 12-16, 11000 Belgrade, Serbia
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.
