DFT structural analysis of salen-type Fe(II) complexes and their docking behavior toward laccase

In this study, we report the molecular design of chiral Schiff base Fe(II) complexes with and without azobenzene moieties, their structural optimization using density functional theory (DFT), and their interaction with laccase. The UV-vis and polarized IR spectra of the complexes were simulated using time-dependent density functional theory (TD-DFT), demonstrating that irradiation with linearly polarized ultraviolet light can induce specific supramolecular arrangements within the chiral laccase matrix. This study highlights the importance of computational chemistry in predicting the structure of metal complexes, protein binding behavior, and light absorption properties, thereby enabling the evaluation of expected functionalities prior to experimental investigation.