Crystal Structure, DFT and Molecular Docking Studies of tris[N-(2-Furylmethyl)-3-Methoxy Salicylidenaminato]Cobalt(III)

Abstract

A tris[N-(2-fv4rylmethyl)-3-methoxy-salicylidenaminato]cobalt(III) complex is synthesized and characterized by the single crystal X-ray diffraction analysis. The complex crystallizes in the monoclinic space group P2₁/n with a = 10.8547(4) Å, b = 9.5515(3) Å, c = 34.2590(10) Å, β = 95.246(4)°, V = 3537.0(2) ų, Z = 4. The cationic part of the complex is comprised of a dianionic N₂O₂-type Schiff base ligand occupying six equatorial positions of an octahedron around the Co(III) ion. Quantum mechanical studies of the complex at the density functional theory (DFT) level with the B3LYP functionals and the LANL2DZ basis set have been reported. The experimental structure and the calculated geometric structure of the complex have been compared. The DFT optimized structures of the complexes agree well with the corresponding X-ray structures. The value of the energy separation between the HOMO and the LUMO is 3.3136 eV. Molecular docking studies of the investigated complex have also been reported that identified the interaction of the Co(III) complex with DNA. The relative binding energy of the docked compound-(B-DNA) is found to be −6.4 kcal/mol. The complex binds at the active site of 1BNA proteins by weak non-covalent interactions, with most prominent of which being conventional π-anion, π-alkyl, CH ⋯ O, and CH ⋯ N.