Exploring the biomedical potential and DNA interaction of some new mixed complexes incorporating 2-guanidinobenzimidazole and imidazole ligands supporting by DFT and molecular docking approaches

Abstract

Abstract Pd(II), VO(II), Cu(II), and Ag(I) interacted with Guanidinobenzimidazole (BIG) to form four mixed ligand metal chelates in the presence of Imidazole (I). The synthesized compounds were investigated employing CHN, mass spectra, FT-IR, NMR spectra, magnetic moment, electronic spectra, TGA, and molar conductance. The Ft-IR displayed that BIG interacts with selected metals as a bi-dentate ligand by NH and = N atoms, whereas imidazole coordinated through N2 atom. Relating to the values of conductance the studied Cu(II) and Ag(I) complexes are non-electrolytes. For Cu(II) and VO(II) mixed complexes the octahedral geometry and the Pd(II) & Ag(I) complexes were found to have a distorted square planar and tetrahedral geometry. Respectively, were verified by occupying the magnetic moments, theoretical studies and electronic spectra. The decomposition pathways for used ligands and their prepared complexes through TGA were estimated and thermodynamic factors (ΔH*, A, Ea, ΔG* and ΔS*) were calculated employing (Horowitz-Metzger & Coats-Redfern). To identify the ideal molecular geometry of the tested compounds, DFT simulations were completed. To supplement the proposed structures, we estimated the (HOMO & LUMO) molecular orbitals as well as the MEP. The prepared compounds were screened for their in vitro antimicrobial and antitumor efficacy against numerous pathogens through the disc diffusion technique and MTT assays, respectively. The DPPH technique was applied to estimate the antioxidant efficacy in vitro. The data display that the prepared complexes are extremely active than free ligands. Moreover, CT-DNA binding performance of tested chelates with CT-DNA was tested using electronic spectroscopy, viscosity study and Agarose-gel electrophoresis. MOE-docking was applied to estimate the interactions among the studied complexes and the possible binding sites of (PDB ID = 5IJT; 3t88; 3gcw; 3cku) receptors. Finally, the Pd(II) mixed complex displays the higher biological performance according to both (in vitro and computational analysis).