Transition metal complexes are an appealing target in the development of functional materials used frequently in industrial and therapeutic world. The quantum chemical investigations help to obtain a thorough comprehension of the interplay between complexes and biological materials. It necessitates sufficient modeling of chemical phenomena in the system, occasionally involving assistance of classical or semi-empirical computational techniques. Identification of the factors influencing complexes and their optimization is essential for electronic structure calculations and the relevant biochemical potential. The present study aims at correlating analytical studies with the theoretical behavior involving identification of structural features and bonding interactions of the three 4H-1-benzopyrans and their spectrophotometrically analyzed palladium complexes using DFT calculations to get acquainted with pharmacological profile of the complexes. FMO studies indicated a higher Egap for ligand in all the cases than their respective Pd(II) complexes. Furthermore, according to the other chemical descriptors, interaction between the ligands and respective complexes, cause chromogenic ligand’s chemical hardness to decrease indicating that the formed complexes have lower kinetic stability and more chemical reactivity. Efficiency of the studied ligands further was analyzed by molecular docking against the target proteins, of which 2O0U, a transferase exhibited mutual interactions with all the examined ligands.

KEY WORDS: Palladium(II), 4H-1-benzopyran complexes, DFT, MEP, Molecular docking

Bull. Chem. Soc. Ethiop. 2024, 38(5), 1311-1327.                                                         

DOI: https://dx.doi.org/10.4314/bcse.v38i5.10