Nickel(II)-Thiosemicarbazone Supramolecular Synthons in the Assembly of π-Stacked Infinite Columns: Synthesis, Spectral, Structural, Computational and Docking Studies

Abstract

The complexes with the new Ni(II) ion, coordinated through O,N,N,O-donor atoms from the dibasic isothiosemicarbazone ligand, which has recently attracted special attention among a wide range of biologically active substances, were synthesized, and their structures were explained using the XRD, FT-IR, and UV-Vis spectroscopy as well as theoretical calculation methods. The single-crystal X-ray diffraction studies confirmed the formation of in the form of a distorted square-planar coordination. These complexes are mainly stabilized by pi & sdot;& sdot;& sdot;pi stacking interactions in their crystal structures. Also, the electronic properties (frontier molecular orbitals, molecular electrostatic potential, charge analyses, and Fukui functions) of complexes were determined for optimized structures by theoretical calculation methods. Topological studies were carried out with the Multiwfn program to determine the basic binding sites and weak interactions of the complexes. In the last part of the study, molecular docking studies were performed to investigate whether the synthesized complexes could be used as lung and breast cancer agents. The obtained results show that these two newly synthesized complexes can be evaluated as anticancer agents.