European Journal of Chemistry

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

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COVERMAR2026
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Published: Mar 31, 2026
DOI: https://doi.org/10.5155/eurjchem.17.1.69-78.2776
Keywords:
Iron, Laccase, UV-vis spectroscopy, Infrared spectroscopy, Circular dichroism spectroscopy, Density functional theory calculations
Section
Research Article
Issue
Vol. 17 No. 1 (2026): March 2026
Dates
Received 2026-01-13
Accepted 2026-03-03
Published 2026-03-31
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Takahiro Kawaguchi
Department of Chemistry, Faculty of Science, Tokyo University of Science, Tokyo, 162-8601, Japan
https://orcid.org/0009-0008-3380-8088
Daisuke Nakane
Department of Chemistry, Faculty of Science, Tokyo University of Science, Tokyo, 162-8601, Japan
https://orcid.org/0000-0001-9566-0674
Takashiro Akitsu
Department of Chemistry, Faculty of Science, Tokyo University of Science, Tokyo, 162-8601, Japan
https://orcid.org/0000-0003-4410-4912
Abul Monsur Showkot Hossain
Faculty of Chemistry, Termez State University, Barkamol Avlod Str. 43, Termez 190111, Uzbekistan
https://orcid.org/0000-0002-2339-3391
Qobilova Malika Qudratovna
Faculty of Chemistry, Termez State University, Barkamol Avlod Str. 43, Termez 190111, Uzbekistan
https://orcid.org/0009-0003-5705-3293

Abstract

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.


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Kawaguchi, T.; Nakane, D.; Akitsu, T.; Hossain, A. M. S.; Qudratovna, Q. M. DFT Structural Analysis of Salen-Type Fe(II) Complexes and Their Docking Behavior Toward Laccase. Eur. J. Chem. 2026, 17, 69-78.

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