Synthesize, structural inspection, stoichiometry in solution and DFT calculation of some novel mixed ligand complexes: DNA binding, biomedical applications and molecular docking approach

Abstract

Mixed ligand chelates of Pd(II), Cu(II), VO(II), and Ag(I) with (BIP = 4,6-dimethyl-N-(octahydro-2H-benzimidazol-2-ylidene)pyrimidin-2-amine) as a main ligand and (Phen = 1, 10-phenanthroline) as a second ligand were synthesized. The recently prepared chelates were investigated through CHN analysis, (NMR, Ft-IR, Mass, and UV–Vis) spectra, magnetic moments, molar conductance, TGA, Job s methods and DFT study. The (CHN and Mass) analysis, result expose the formation of structures (1 M: 1BIP: 1Phen) chelates. The two studied ligands are established to perform in as a neutral bi-dentate approach, concluded four N2 atoms for two ligands. The study of the molar conductance indicated the non-electrolytic features for (Cu(II) and VO(II)) chelates and the electrolytic features for (Ag(I) and Pd(II)) chelates. Thermo-dynamic and Kinetics factors for various thermal degradation phases were calculated. B3LYP/LANL2DZ/6–311 g(d,p) theoretical study has been applied for estimating the MEP, FMO analysis and quantum chemical reactivity descriptors of studied molecules. Practical and computational detail reveals that BIPPCu and BIPPVO complexes possess octahedral geometry around the metal center, BIPPAg complex shows a tetrahedral configuration, and BIPPPd complex has distorted square planar geometry. In vitro anti-microbial and anti-cancer for the studied structures were applied against various strains of microbes and cancer cell lines. The results revealed that all tested chelates showed a higher activity than the free BIP. The tested complexes have been studied to antioxidant potential using DPPH study. The binding of tested chelates with DNA was studied through applying electronic absorption, gel electrophoresis as well as viscosity study, in addition to the intercalating, minor groove and electrostatic approach of DNA interacting were recommended. The studied compounds explained dynamic satisfying performing. Also, the crystal structures of DNA (PDB ID: 454D), human coronavirus Nl63 nucleocapsid protein (PDB ID: 5EPW), breast cancer protein (PDB ID: 3HB5), and Escherichia coli (PDB ID: 2VF5) was performed by molecular docking simulation. Data of docking simulation suggestions are which tested compounds have biological behavior as well as have obvious benefit in the pharmaceutical business.