2026-05-20T03:35:53Z https://www.eurjchem.com/index.php/eurjchem/oai

oai:ojs.www.eurjchem.com:article/2776 2026-03-31T05:13:13Z eurjchem:ART driver

DFT structural analysis of salen-type Fe(II) complexes and their docking behavior toward laccase Kawaguchi, Takahiro Nakane, Daisuke Akitsu, Takashiro Hossain, Abul Monsur Showkot Qudratovna, Qobilova Malika Iron Laccase UV-vis spectroscopy Infrared spectroscopy Circular dichroism spectroscopy Density functional theory calculations 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. Atlanta Publishing House LLC 2026-03-31 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf https://www.eurjchem.com/index.php/eurjchem/article/view/2776 10.5155/eurjchem.17.1.69-78.2776 European Journal of Chemistry; Vol. 17 No. 1 (2026): March 2026; 69-78 2153-2257 2153-2249 eng https://www.eurjchem.com/index.php/eurjchem/article/view/2776/3006 Copyright (c) 2026 Takahiro Kawaguchi, Daisuke Nakane, Takashiro Akitsu, Abul Monsur Showkot Hossain, Qobilova Malika Qudratovna https://creativecommons.org/licenses/by-nc/4.0