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- MakaleYalnız künye2026Nicotinamide complexes of metal(II) furan-2-carboxylates: synthesis, determination of crystal structures, Hirshfeld surface analysis, and in vitro and in silico evaluation of inhibitory properties on CA I, CA II, AChE, BChE, and GR enzymes
Nar, Merve; Senturk, Murat; Kaya, Afşin Ahmet; Öztürkkan, Füreya Elif; Kaya, Elif Çelenk; Şahin, Ertan
In this study, nicotinamide complexes of Cu2⁺, Co2⁺, and Zn2⁺ furan-2-carboxylates were synthesized, and the crystal structures of the complexes were characterized by single crystal X-ray diffraction. The chemical composition and functional groups of the complexes were confirmed using elemental analysis, Fourier transform infrared spectroscopy (FT-IR), ultraviolet–visible region (UV–Vis) spectroscopy, and mass spectrometry (MS). Hirshfeld surface analysis detailed the intermolecular interactions present in the crystal structures of the complexes. The complexes feature a central six-coordinate ion (Cu2⁺, Co2⁺, or Zn2⁺) located on an inversion center, which is bonded to two N atoms from nicotinamide and four O atoms from water molecules. There is a furan 2-carboxylate anion that is not coordinated with metal atoms but links to complex structures via hydrogen bonds. Within the scope of biochemical studies, the inhibitory effects of the synthesized complexes on acetylcholinesterase (AChE), butyrylcholinesterase (BChE), carbonic anhydrase I and II (hCA I, hCA II), and glutathione reductase (GR) enzymes were investigated by spectrophotometric methods. It was determined that the complexes, especially Complex 2, exhibited strong enzyme inhibition properties. Molecular docking analyses revealed the binding tendencies and binding energies of the complexes to the active sites of the enzymes. Complex 2 has a high binding affinity with AChE, BChE, hCA I, hCA II, and GR enzymes, and these bindings were supported by hydrogen bonds and π-π interactions. ADMET predictions showed that the complexes have toxicologically safe profiles despite their pharmacokinetic limitations, such as low gastrointestinal absorption and inability to cross the blood–brain barrier. It was determined that the risks of hepatotoxicity, carcinogenicity, immunotoxicity, and mutagenicity were low. As a result, these metal complexes are evaluated as potential therapeutic agents in the treatment of diseases such as Alzheimer’s disease, glaucoma, epilepsy, malaria, and cancer. The data obtained in this study emphasize the biological activities and pharmacological potential of the complexes, and it is recommended that they be supported by future in vivo studies.
- MakaleAçık Erişim2017Synthesis, spectroscopic characterization, X-ray structure and DFT calculations of Ni(II)bis(3,4 dimethoxybenzoate)bis(nicotinamide) dihydrate
Kaya, Elif Çelenk; Kaya, Afşin Ahmet; Demircioǧlu, Zeynep; Büyükgüngör, Orhan
A single crystal of Ni(II)bis(3,4 dimethoxybenzoate)bis(nicotinamide) dihydrate, formulated as C30H34N4NiO12 (I), was characterized in the solid state by infra-red (IR), ultra-violet (UV) and single crystal X-ray diffraction analysis at 296 K as mononuclear with a distorted octahedral stereochemistry. The complex consists of a six-coordinate Nickel atom in a distorted octahedral environment constructed from two N atoms and four O atoms and crystallizes in the monoclinic space group C 2/c with a=27.7680(16) Å, b=8.5748(3) Å, c=17.8018(9) Å, α=90°, β=108.154(4)°, γ=90°, Z=4. The molecular structure and geometry was also optimized using the B3LYP density functional theory method employing the 6-31G(d) basis set. The molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis, nonlinear optical properties (NLO) and natural bond analysis (NBO), Mulliken population analyis, natural population analysis (NPA) and Fukui function analysis were also described.
- MakaleYalnız künye2015Synthesis, X-Ray Structural, Characterization, NLO, MEP, NBO, and HOMO-LUMO Analysis Using DFT Study of Co(II)bis(3,4 dimethoxybenzoate)bis(nicotinamide) Dihydrate
Kaya, Elif Çelenk; Demircioʇlu, Zeynep; Kaya, Afşin Ahmet; Büyükgüngör, Orhan
A suitable single crystal of Co(II)bis(3,4 dimethoxybenzoate)bis(nicotinamide) dihydrate, formulated as C30H38N4O14Co,(I). According to experimental data, the complex can be characterized in the solid state as mononuclear, with a distorted octahedral stereochemistry. The distorted octahedral stereochemistry adopted by the complex was further confirmed by the x-ray structure analysis of current study, which consists of a six-coordinate Co atom in a distorted octahedral environment constructed from two N atoms and four O atoms. The title compound which has been characterized by IR, UV, and single crystal X-ray diffraction analysis at 296 K crystallizes in the monoclinic space group C 2/c with a = 27.9402(15) Å, b = 8.6005(3)Å, c = 14.7921(9)Å, α = 90°, β = 108.849(4)°, and γ = 90°, Z = 4. The molecular structure and geometry have also been optimized using B3LYP density functional theory method employing the 6-31G (d) basis set. The molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis, nonlinear optical properties (NLO), and natural bond analysis (NBO) for the title molecule are also described from the computational process.
- MakaleYayıncıda açık erişim2014Synthesis, X-ray structural characterization, NLO, MEP, NBO and HOMO-LUMO analysis using DFT study of Zn(II)bis(3,4 dimethoxybenzoate)bis(nicotinamide) dihydrate
Kaya, Afşin Ahmet; Demircioǧlu, Zeynep; Kaya, Elif Çelenk; Büyükgüngör, Orhan
A single crystal of Zn(II)bis(3,4 dimethoxybenzoate)bis(nicotinamide) dihydrate, formulated as C30H38N4O 14Zn, (I) has been obtained. According to experimental data, the complex can be characterized in the solid state as mononuclear, with a distorted octahedral stereochemistry. The distorted octahedral stereochemistry adopted by the complex was further confirmed by X-ray structure analysis of the current study, which consists of a six-coordinate Zn atom in a distorted octahedral environment constructed from two N atoms and four O atoms. The title compound crystallizes in the monoclinic space group C 2/c with a = 27.9248(18) Å, b = 8.5941(4) Å, c = 14.8344(11) Å, α = 90°, β = 108.651(5), γ = 90°, Z = 4. The molecular structure and geometry were also optimized using the B3LYP density functional theory method employing the 6-31G (d) basis set. Molecular electrostatic potential, frontier molecular orbital analysis, nonlinear optical properties and natural bond analysis for the title molecule are also described from the computational process.