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

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, ?(m) calculation, and thermal analysis were utilized to inspect the structure of the investi-gated 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 approach was 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 to in vitro antibacterial, antifungal, antioxidant and cytotoxicity studies. ABSCu complex showed signif-icant cell growth inhibition activity (IC50 = 5.04 +/- 0.07 lg/mL), even higher than the standard anticancer drugs; cisplatin (IC50 = 5.71 +/- 0.55 lg/mL) versus breast carcinoma cells. (C) 2022 Published by Elsevier B.V.

Automated summary

Coordination compounds of Ag(I), Cu(II), Ni(II), Fe(III), and VO(II) ions were synthesized and their structures were investigated. The ligand formed specific structures with the ions. The structures of the compounds were optimized using density functional theory, and critical theoretical factors were calculated. Furthermore, the biological activities of the compounds were studied using molecular docking and in vitro experiments.