New Cu(II), Mn(II) and Mn(III) Schiff base complexes cause noncovalent interactions: X-ray crystallography survey, Hirshfeld surface analysis and molecular simulation investigation against SARS-CoV-2

Soraya Sepehrfar; Mehdi Salehi; Sakineh Parvarinezhad; Anita M Grześkiewicz; Maciej Kubicki

doi:10.1016/j.molstruc.2022.134857

New Cu(II), Mn(II) and Mn(III) Schiff base complexes cause noncovalent interactions: X-ray crystallography survey, Hirshfeld surface analysis and molecular simulation investigation against SARS-CoV-2

J Mol Struct. 2023 Apr 15:1278:134857. doi: 10.1016/j.molstruc.2022.134857. Epub 2023 Jan 4.

Authors

Soraya Sepehrfar¹, Mehdi Salehi¹, Sakineh Parvarinezhad¹, Anita M Grześkiewicz², Maciej Kubicki²

Affiliations

¹ Department of Chemistry, Semnan University, Semnan, Iran.
² Department of Chemistry, Adam Mickiewicz University, Uniwersytetu Poznańskiego 8, 61-614 Poznan, Poland.

Abstract

In this study, polynuclear Cu(II) complex (1), Mn(II) and Mn(III) complex (2) have been prepared with a Schiff base ligand derived from 2-Hydroxy-3-methoxybenzaldehyde with 2-amino-2-methyl-1-propanol. The compounds were characterized by elemental analysis, FT-IR, and UV-Vis spectroscopy. The molecular and crystal structures of (1-2) were determined by the single-crystal x-ray diffraction technique. It turned out that Cu(II) complex (1) forms an S₄ -symmetrical tetrameric cage structure, with square-planar coordinated Cu and bridging O atoms at the vertexes of the approximate cube. In the crystal structure of 1, there are large channels along the c-axis, between the tetramers; the solvent- DMSO molecules, occupies these channels. In turn, the complex (2) creates a centrosymmetric trimeric structure, with three octahedrally coordinated Mn ions bridged by O atoms from ligand molecules and acetate ions. The electrochemical behavior studies of the complexes in DMSO displayed the electronic effects of the groups on the redox potential. The redox behavior of Schiff base (1) and (2) complexes included quasi -reversible and irreversible voltammograms, respectively. Intermolecular interactions in the solid states were studied by Hirshfeld surface analysis. These studies provide a comprehensive description of these inter-contact exchanges using an attractive graphical representation using Hirshfeld surfaces and fingerprint plots, along with enrichment ratios. Furthermore, assessment of the inhibitory effect against coronavirus (main protease SARS-CoV-2) was performed by a molecular docking study for both complexes (1 and 2). Both complexes showed a good affinity for CoV-2 for PDB protein ID: 6M03 and 6Y2F.

Keywords: Electrochemical properties; Hirshfeld surface; X-ray crystallography; molecular docking; polynuclear Cu(II) complex; polynuclear Mn(II) and Mn(III) complex.