Synthesis, characterization, crystal structure, electrochemical and photoluminescence properties, DFT and molecular docking studies, and antimicrobial activities of two mononuclear nickel (II) complexes with Pyrazole-derived ligands

Amin, Mina A.; Diker, Halide; ŞAHİN, ONUR; Varlıklı, Canan; Soliman, Ahmed A.

doi:10.1016/j.molstruc.2025.142763

Synthesis, characterization, crystal structure, electrochemical and photoluminescence properties, DFT and molecular docking studies, and antimicrobial activities of two mononuclear nickel (II) complexes with Pyrazole-derived ligands

Yazarlar (5)

Mina A. Amin
Faculty Of Science, Mısır

Dr. Öğr. Üyesi Halide Diker Ege Üniversitesi, Türkiye

Prof. Dr. Onur ŞAHİN Sinop Üniversitesi, Türkiye

Prof. Dr. Canan Varlıklı Izmir Yüksek Teknoloji Enstitüsü, Türkiye

Ahmed A. Soliman
Faculty Of Science, Mısır

Makale Türü	Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
Dergi Adı	Journal of Molecular Structure (Q2)
Dergi ISSN	0022-2860 Dergi Bilgileri (2025)
Dergi Tarandığı Indeksler	SCI-Expanded
Makale Dili	İngilizce	Basım Tarihi	10-2025
Cilt / Sayı / Sayfa	1342 / 1 / 142763–0	DOI	10.1016/j.molstruc.2025.142763
Makale Linki	https://doi.org/10.1016/j.molstruc.2025.142763
UAK Araştırma Alanları	Yoğun Madde Fiziği

Özet

Two octahedral nickel complexes; [Ni(fdtp)2(DMF)2] (1) and [Ni(dcdtp)2(DMF)2] (2), based on 4-((3-fluorophenyl)diazenyl)-3-(trifluoromethyl)-1H-pyrazol-5-ol (fdtp) and 4-((2,4-dichlorophenyl)diazenyl)-3-(trifluoromethyl)-1H-pyrazol-5-ol (dcdtp) were synthesized. The complexes were characterized spectroscopically (FTIR, UV–Vis, Photoluminescence), Mass spectrometry, elemental analyses, electrochemically, thermally, and through Single-crystal X-ray investigations. The formation of the complexes was confirmed by the existence of Ni–O and Ni–N vibrations at bonds were observed as weak bands at 526–497 and 470–438 cm^–1. According to the thermogravimetric analyses, the complexes were thermally stable and had relatively high activation energies (585.81 and 730.07 kJ mol^–1 for 1, and 2, respectively). Cyclic voltammograms showed that the anodic potential region of 1 and 2 exhibited two irreversible oxidation peaks at 1.34 V &1.55 V and 1.41 V & 1.63 V, respectively, attributed to metal-localized oxidation. The complexes showed enhanced antibacterial activities compared to free ligands and comparable to the standard. The inhibition zones exhibited via 1 were about 21.7, 19.3, and 26.7 mm versus Escherichia coli (E. coli), Staphylococcus aureus (S. Aureus), and Bacillus Subtits (B. Subtits), respectively. Docking studies supported the antibacterial investigations; the binding energies of the complexes were -8.81 and -9.69 kcal/mol for 1 and 2 respectively, against E. coli (PDB ID: 6F86).

Anahtar Kelimeler

Antibacterial activities | DFT | Docking | Nickel(II) complexes | Pyrazole-based ligand

Science Direct

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
Web of Science	1
Scopus	1

Synthesis, characterization, crystal structure, electrochemical and photoluminescence properties, DFT and molecular docking studies, and antimicrobial activities of two mononuclear nickel (II) complexes with Pyrazole-derived ligands

Dergi Adı	Journal of Molecular Structure
Kısa Adı	J MOL STRUCT
Yayıncı	ELSEVIER
Açık Erişim	Hayır
ISSN	0022-2860
E-ISSN	1872-8014
Wos Quartile	Q2
Scopus Quartile	Q2
Tarandığı Indeksler	SCIE , Scopus
WoS Kategoriler	CHEMISTRY, PHYSICAL
Scopus Kategoriler	ANALYTICAL CHEMISTRY \| INORGANIC CHEMISTRY \| ORGANIC CHEMISTRY \| SPECTROSCOPY

Synthesis, characterization, crystal structure, electrochemical and photoluminescence properties, DFT and molecular docking studies, and antimicrobial activities of two mononuclear nickel (II) complexes with Pyrazole-derived ligands

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