Synthesis, characterization, computational study, DNA binding and molecular docking studies of chromium (III) drug-based complexes

Chromium(III) drug-based metal complexes [Cr(CTZ)(NO3)(3)]*9H(2)O(1), [Cr(MCNZ)(NO3)(3)] (2), and [Cr(PNZ)(NO3)(2)]NO3*5H(2)O (3) were synthesized and characterized by FTIR, UV-Vis, mass spectroscopy and Thermogravimetric Analysis (TGA). The Cr(III):Ligand stoichiometric ratio is 1:1; with a monodentate imidazole ring bonding via a nitrogen atom active site. The geometric structure and spectroscopic properties of the complexes were investigated by using Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TD-DFT). The experimental and theoretical investigations indicated that the complexes have distorted octahedral symmetries. The simulated UV-Vis and IR spectra are in satisfactory agreement with the experimental ones. The main absorption bands are related to Ligand-to-Ligand Charge Transfer (LLCT) and/or Ligand-to-Metal Charge Transfer (LMCT) transitions. DNA binding using UV-Vis spectroscopy was applied to investigate the binding mode of these complexes. The complexes bind non-covalently as groove binders. Molecular docking score between the three complexes with Human Insulin Receptor (PDB code = 4OGA) gave high docking scores in the order: complex (2) > complex (3) > complex (1). (C) 2020 Elsevier B.V. All rights reserved.