Fabrication, structural elucidation of some new metal chelates based on N-(1H-Benzoimidazol-2-yl)-guanidine ligand: DNA interaction, pharmaceutical studies and molecular docking approach.

[Display omitted] • Synthesis of new N-(1H-Benzoimidazol-2-yl)-guanidine complexes and their structural elucidation. • Geometry optimization for structural verification utilizing DFT calculation. • DNA interaction and pharmaceutical applications of the prepared compounds. • Molecular docking studies for confirmation of pharmaceutical applications. New medicinally active chelates were prepared from Cu(II), VO(II), Ag(I) and Pd(II) ions with N-(1H-Benzoimidazol-2-yl)-guanidine, BIG ligand. The ligand performed as bi-dentate or Tri-dentate with various transition metals via (HN– &HN = and N =) groups. FT-IR &NMR spectra, CHN-analysis, magnetic moment, electronic spectra, TGA, molar conductance and were applied to characterize the studied compounds. Too stability coefficient for BIG chelates had been systematic in solution, besides pH-profile strength shows the more stability of studied chelates. Theoretical study was applied to abstract important features for BIG and its tested complexes. As well as, 3D-plans of MEP, HOMO-LUMO energies, natural nuclear charges, geometrical parameters were calculated over expressed chk-file through (LANL2DZ & 6-311G basis sets) of DFT, In-silico tests were performed using (2vf5& 3cku& 5IJT& 3gcw) proteins to estimate their physiological performance such as grade of connections, docking patterns and associated factors with biological systems. Special attention was demonstrated through the BIGPd chelate in its interaction with amino acid components and drug-like property. Also, the inhibitory performance was assessed through a scoring function. The bioactivity of the tested compounds was detected over contact with DNA that examined through several methods. In-vitro evaluation has been again agreed out through tested compounds beside various microorganisms, BIGPd and BIGAg exhibited high antimicrobial performance. Moreover, their cytotoxic performance has been studied vs. (HCT‐116, HepG-2, as wellMCF‐7) carcinoma strains, elevated inhibitory effect was noticeably verified through BIGPd as well BIGAg chelates. Additionally, antioxidant performance was scanned by DPPH estimation and the tested chelates displayed high acuteness with abduction free radicals. Lastly, such studied chelates may be reflected as favorable bioactive agents. [ABSTRACT FROM AUTHOR]