A comprehensive study on synthesis and crystal structures of Cu(II) and Ni(II) complexes: In vitro and in silico evaluation of biomolecular interactions, antiproliferative activities and molecular docking

Özbağcı, Duygu İnci; Erdağı, Sevinç İlkar; Aydın, İpek; Aydın, Rahmiye; Zorlu, Yunus; Arı, Ferda

doi:10.1016/j.molstruc.2024.138244

Journal of Molecular Structure

2024

DOI: 10.1016/j.molstruc.2024.138244

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A comprehensive study on synthesis and crystal structures of Cu(II) and Ni(II) complexes: In vitro and in silico evaluation of biomolecular interactions, antiproliferative activities and molecular docking

Duygu İnci Özbağcı,

Sevinç İlkar Erdağı,

İpek Aydın

et al.

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2024

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Novel Ni(II) Complexes as Minor Groove Binders: Crystal Structures, Biomolecular Interactions, Molecular Docking, and Biological Activities

Özbağcı

2024

Applied Organom Chemis

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A novel ternary Ni(II) complexes, [Ni(5Clsal‐phe)(phen)(H2O)] (1) and [Ni(5Clsal‐phe)(bpy)(H2O)]CH3OH (2), (Schiff base derived from the condensation of L‐phenylalanine and 5‐chlorosalicylaldehyde, phen: 1,10‐phenanthroline, bpy: 2,2′‐bipyridine) has been synthesized. The structure of the complexes was clarified by CHN analysis, FTIR, electronic absorption spectroscopy, ESI‐MS, and X‐ray single crystal diffraction methods. In biological activity studies, the interactions of the complexes with calf thymus DNA (CT‐DNA) were examined using fluorescence spectroscopy. The results show that the complexes could bind to CT‐DNA via a minor groove mode. The interactions of the complexes with bovine serum albumin (BSA) were investigated using electronic absorption and fluorescence spectroscopy techniques, and the BSA quenching mechanism was found. The radical scavenging activity of the complexes was investigated in comparison with hederacolchiside, taxifoline, hederasaponin, arachidonoyl dopamine, and silychristin used as standard. Molecular docking simulations were employed to investigate the interactions between the complexes and biomolecules such as DNA and BSA. The results revealed that the complexes insert into DNA via the minor groove and bind to BSA at subdomains I and IIA. These interactions are facilitated by conventional hydrogen bonds, van der Waals forces, alkyl, and π‐alkyl interactions.

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Novel Ni(II) Complexes as Minor Groove Binders: Crystal Structures, Biomolecular Interactions, Molecular Docking, and Biological Activities

Özbağcı

2024

Applied Organom Chemis

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A comprehensive study on synthesis and crystal structures of Cu(II) and Ni(II) complexes: In vitro and in silico evaluation of biomolecular interactions, antiproliferative activities and molecular docking

Cited by 1 publication

References 87 publications

Novel Ni(II) Complexes as Minor Groove Binders: Crystal Structures, Biomolecular Interactions, Molecular Docking, and Biological Activities

Novel Ni(II) Complexes as Minor Groove Binders: Crystal Structures, Biomolecular Interactions, Molecular Docking, and Biological Activities

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