Fabrication, structural elucidation, theoretical, TD-DFT, vibrational calculation and molecular docking studies of some novel adenine imine chelates for biomedical applications

Abstract

Coordination compounds of Ag(I), Cu(II), Ni(II), Fe(III) and VO (II) ions were synthesized from the ligand 2-(((9H-purin-6-yl)imino)methyl)-4-bromophenol (ABS). Microanalysis, magnetic susceptibility, infrared spectroscopy, Ʌm calculation, and thermal analysis were utilized to inspect the structure of the investigated complexes. As per the data collected, the constitution of the 1:1 cation–adenine imine ligand was found for ABSVO, ABSNi, ABSCu, ABSAg and 1:2 for ABSFe complex. The structural formula for the examined compounds was refined using DFT simulations. The DFT/B3LYP approachwas used to calculate the energy gaps and other critical theoretical factors. Moreover, the experimental behavior of the described molecules towards Escherichia coli's glucosamine-6-phosphate synthase (PDB ID: 2vf5), Aspergillus flavus' urate oxidase (PDB ID: 3cku), and the breast cancer oxidoreductase receptor site was rationalized using molecular docking (PDB ID: 3HB5). The hydrogen bonding energies of docked specific receptors were estimated and examined. Furthermore, the inspected metal chelates were subjected toin vitroantibacterial, antifungal, antioxidant and cytotoxicity studies. ABSCu complex showed significant cell growth inhibition activity (IC50 = 5.04 ± 0.07 µg/mL), even higher than the standard anticancer drugs; cisplatin (IC50 = 5.71 ± 0.55 µg/mL) versus breast carcinoma cells.