DNA and BSA Binding, Molecular Docking Interactions and ADMET Properties of New PEPPSI-Type Palladium Complexes

Five novel PEPPSI-type palladium(II) complexes, dichloro[1-isopropyl-3-(arylmethyl)-5,6-dimethylbenzimidazolin-2-ylidene]pyridine palladium(II), were synthesized and characterized through nuclear magnetic resonance and Fourier-transform infrared spectroscopy. The DNA- and BSA-binding analyses of PEPPSI-type palladium (II) complexes were performed with UV-Vis spectroscopy by means of the Benesi-Hildebrand method. The results indicated that complex 1b (arylmethyl = 3-methylbenzyl) exhibited the strongest binding constant against DNA, with a value of 5.5 × 103 M−1, while complex 1d (arylmethyl = 2-chlorobenzyl) exhibited the highest binding affinity for BSA, reaching 2.8 × 104 M−1. In addition, the binding characteristics of DNA and BSA were assessed through the implementation of molecular docking methodologies. These methodologies displayed results that were in accordance with the experimental results. The molecules were also assessed for their ADME properties, with a focus on determining their drug-likeness potential. The five complexes were found to be compatible with the Veber and Egan rules.