Ag(I), In (III), and Sn (II) chelates of azo mesalamine drug: Characterization, DFT studies, molecular docking and biological evaluation

Abstract

A new set of Ag(I), In (III) and Sn (II) chelates based on azo dye ligand of 5‐aminosalicylic acid (H2L) were prepared. The structures of this novel chelates have already been confirmed by elemental analysis, thermo‐gravimetric analysis, molar conductance, X‐ray diffraction (XRD), UV–Vis, Fourier‐transform infrared spectroscopy (FT‐IR), and mass spectra. The lower conductivity values showed the non‐electrolytic nature. The kinetic and thermodynamic parameters were determined through using Coats–Redfern model, also, potential application; the antibacterial activity of the target compounds was tested by examining their effect on the development of various strains of bacteria. Utilizing UV–visible absorption measurements, we investigated the interaction between calf thymus DNA and the evaluated compounds. According to the findings, the intercalative binding approach, the chelates interact with DNA by assessing the binding constants. Additionally, the in vitro antimicrobial properties of the ligand and its metal chelates were evaluated. The theoretical density functional theory (DFT) simulations for the azo dye ligand (H2L) were completed by using B3LYP/6‐311G++ (d,p) basis functions, and the B3LYP/LanL2DZ for Ag(I), In (III), and Sn (II) chelatesshows that the uninuclear Ag(I) and Sn(II) chelates under consideration have a tetrahedral geometry. Although the experimental data are in agreement with the octahedral shape for binuclear In (III) chelate. Molecular docking simulations were carried out using molecular operating environment (MOE) software for the ligand and its chelates. Docking simulation results indicated that the Ag(I) chelate was more potent and exhibited a higher affinity for the (3QKK) protein than the In (III) and Sn (II) chelates. This is in agreements with the biological evaluations under studies.