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Hirshfeld Surface Analysis for Investigation of Intermolecular Interaction of Molecular Crystals

International Journal of Organic Chemistry 2023年第2期13卷 57-85页

作者： Shintaro Suda Atsunobu Tateno daisuke nakane Takashiro Akitsu Department of Chemistry Faculty of Science Tokyo University of Science Tokyo Japan

Hirshfeld surface analysis has been widely used in recent years as a means to quantify and visualize various types of intermolecular interactions in molecular crystals. This review article introduces intermolecular interactions discussed with Hirshfeld surface analysis and 2D fingerprint plots. In addition, using CIF files obtained from our previous results, Hirshfeld surface analysis was newly performed, and the resulting 3DHirshfeld surfaces, 2D print plots, molecular structural features, and crystal structure relationships were described. Classification of their intermolecular interactions, statistical discussion focused on crystalline water and perspective on ligand-protein docking are also mentioned.

关键词： Chemical Crystallography Cambridge Structure Database CIF Hirshfeld Surface Analysis Schiff Base

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Coordination and Photoisomerization of Azobenzene-Amino Acid Schiff Base Copper(II) Complexes to Lysozyme

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Journal of Materials Science and Chemical Engineering 2023年第3期11卷 34-44页

作者： Yuto Kuroda Ryotaro Miyazaki Daiki Shimonishi daisuke nakane Takashiro Akitsu Department of Chemistry Faculty of Science Tokyo University of Science Tokyo Japan

In this study, we exhibited an amino acid (arginine and threonine) derivative Schiff base copper(II) complexes incorporating an azobenzene moiety as a photoresponsive site and conjugated it to egg white lysozyme, a well-known protein, to change ligand conformation under binding to lysozyme. Among several spectroscopic investigations, ESR clearly showed that the nitrogen atom of the amino acid residue of lysozyme was bound to the paramagnetic copper(II) ion of the complex, and UV light irradiation confirmed photoisomerization of the azobenzene moiety of the ligand to cis-form. The binding mode was considered by means of spectroscopic as well as computational methods, whereas complete crystallographic verification was still a preliminary stage.

关键词： Azobenzene Schiff Base Copper Amino Acid Lysozyme Artificial Metalloprotein

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Preliminary Investigation of Copper(II) Ion Binding or Complex Coordination in Lysozeme Molecules

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Journal of Materials Science and Chemical Engineering 2024年第4期12卷 98-103页

作者： Kou Takahashi Ryotaro Miyazaki daisuke nakane Temitayo O. Aiyelabola Takashiro Akitsu Department of Chemistry Faculty of Science Tokyo University of Science Tokyo Japan Department of Chemistry Faculty of Science Obafemi Awolowo University Ile-Ife Nigeria

Hydrophobic Val derivative Schiff base copper(II) complexes and dipeptide (AlaAla, GlyGly) derivative Schiff base copper(II) complexes were introduced into egg white lysozyme. X-ray crystal structure analysis revealed amino acid derivative Schiff base copper(II) complexes were obtained. Herein we discuss primarily on the binding mode of copper(II) of the complexes obtained with egg white lysozyme. The electron density of copper(II) ions was confirmed by X-ray crystal structure analysis. The Val derivative Schiff base copper(II) complex was weakly bound at Arg114 of egg white lysozyme. In other copper(II) complexes, binding of copper(II) ions with dissociated ligands to various residues was observed. The binding sites of copper(II) ions were compared with computational scientific predictions.

关键词： Copper Schiff Base Lysozyme Metal-Protein Binding Computational Methods

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