Synthesis, characterization, thermal degradation, docking, DFT calculation, and biological activity of dimethyltin(IV) complex with homopiperazine

Abstract

AbstractThe dimethyltin(IV) complex with 1,4‐dizacycloheptane (homopiperazine) was synthesized. The complex is of 1:1 stoichiometry. The complex was characterized by elemental analysis, spectroscopic techniques as infrared (IR) and nuclear magnetic resonance (NMR), and thermal measurements. Homopiperazine coordinates to dimethyltin(IV) by the two nitrogen atoms. The complex decomposes in two steps. The kinetic parameters of thermal decomposition process have been calculated using Coats–Redfern and Horowitz–Metzger methods. The high values of the energy of activation of the complexes reveal the high stability of the complex due to their covalent bond character. The two decomposition steps are endothermic. Density Functional Theory (DFT) calculations have been carried out to investigate the equilibrium geometry of homopiperazine and its complex. The calculated total energies, energies of highest occupied molecular orbital (HOMO), energies of lowest unoccupied molecular orbital (LUMO), and dipole moments are reported. Antibacterial, antifungal, and anticancer activities of homopiperazine and its dimethyltin(IV) complex were tested. The molecular docking studies were performed to find the possible binding modes to the most active sites of the receptor of breast cancer oxidoreductase and those of Escherichia coli.