Serial triphenylpropionic acid and N,N'-chelator mixed ligands Cu(II) complexes: Structure and biological properties

Abstract

Three distinct copper(II) complexes were synthesized using 3,3,3-Triphenylpropionic acid (TPPA) and varying N,N'-chelators, resulting in unique structural and biological properties. The complexes [Cu(TPPA)2(Bipy)(H2O)2·(H2O)] (1), [Cu(TPPA)2(Phen)(H2O)2·0.5(H2O)] (2), and [Cu(TPPA)2(MeBipy)·2(C2H3N)] (3) were thoroughly characterized using single-crystal X-ray diffraction, PXRD, FT-IR, and NMR techniques to confirm their distinct geometries and coordination environments (TPPA=3,3,3-Triphenylpropionic acid, Bipy=2,2′-Bipyridine, Phen=1,10-Phenanthroline, and MeBipy=5,5′-Dimethyl-2,2′-Dipyridyl). Hirshfeld surface analysis provided quantitative insights into the molecular interactions within the complexes, while molecular docking studies revealed a strong binding affinity to PI3K kinase, with calculated binding energies of −10.4, −10.5, and −11.7 kcal/mol for complexes 1, 2, and 3, respectively. DNA fluorescence spectroscopy demonstrated significant ct-DNA binding, with the quencher rate coefficients of 0.1278 for complex 1, 0.2664 for complex 2, and 0.2434 for complex 3. When compared to sodium penicillin, which exhibited an OD600 value of 0.06, complex 2 and complex 3 demonstrated moderate antibacterial activity against Staphylococcus aureus with OD600 values of 0.176 and 0.219, respectively. The IC50 values of complexes 1, 2, and 3 in HepG2 cancer cell inhibition assays were determined to be 0.588, 0.357, and 0.397 μM, respectively. These results demonstrate their superior cytotoxicity compared to Cisplatin and Carboplatin. The findings suggest that these complexes may offer promising avenues for further research and development in antimicrobial and anticancer therapies.