Crystal structure of diaquabis(4-tert-butylbenzoato-κO)bis(nicotinamide-κN1)cobalt(II) dihydrate

Two mononuclear [Co(3‐BrBA)2(NA)2(H2O)2] (1) and [Ni(3‐BrBA)2(3‐CNPY)2(H2O)2] (2) (3‐BrBA = 3‐bromobenzoate, NA = pyridine‐3‐carboxylic acid, and 3‐CNPy = 3‐cyanopyridine) were synthesized and characterized by single crystal X‐ray diffraction, elemental analysis, and FT‐IR spectroscopy. In both complexes, the metal atom is coordinated by two oxygen atoms of two carboxylate anions, two nitrogen atoms of two pyridine rings, and two oxygen atoms of two water molecules in the distorted octahedral environment. Intermolecular interactions were examined with the help of the 3D Hirshfeld surfaces and 2D fingerprint plots. With the help of density functional theory (DFT) studies, besides verifying the experimentally obtained structural properties, the electronic energies, polarizability, dipole moments, ionization potentials, electron affinities, electronegativity, chemical hardness, global softness, electrophilic indexes, HOMO‐LUMO orbitals, and band gaps were also calculated. In vitro cytotoxic activity of the complexes on primary peripheral blood mononuclear cells were evaluated using the MTT assay. Fluorescence quenching techniques and molecular docking studies were used to investigate the interaction between bovine serum albumin (BSA) and the complexes. The molecular docking study has been used to explain the interaction of complexes with spike proteins of beta variant (B.1.351), gamma variant (P.1), delta variant (B.1.617.2), kappa variant (B.1.617.1), and omicron variant (B.1.1.529) of coronavirus. Additionally, the pharmacokinetic and toxicological properties of the complexes have been computed using the SwissADME and ProTox‐II online databases, respectively.

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“…The bond lengths determined for this structure (Table 2) are consistent with the literature. [ 39,40 ]…”

Section: Resultsmentioning

confidence: 99%

Pyridine derivatives complexes of Co(II) and Ni(II) 3‐bromobenzoates: Crystal structure, in silico anti‐SARS‐CoV‐2 potential, serum albumin binding properties and cytotoxicity

Öztürkkan¹,

Özdemir²,

Akbaba³

et al. 2023

Applied Organom Chemis

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Bimetallic Mixed-Ligand Cobalt(II), Nickel(II), and Copper(II) Complexes [MHg(C6H6N2O)2(SCN)4]: Synthesis and Crystal Structure

Cherkasova

Pervukhina

Куратьева

et al. 2019

Russ. J. Inorg. Chem.

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Exploring the properties of uranyl nicotinate: Synthesis, characterization, and thermal analysis

de Assis Pires,

de Carvalho,

Denck Colman

2024

JSCS

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This study reports the successful synthesis and characterization of a uranyl nicotinate compound, UO2(C6H4NO2)2?0.25H2O. The compound was synthesized using a Metal 1:2 Ligand ratio and water as the solvent. The average yield of the compound was found to be 67%. Thermogravimetric analysis revealed multiple stages of mass loss, including dehydration, nitrogen decomposition, and UO22+ reduction. Fourier-transform infrared spectroscopy confirmed the coordination of the carboxylate group in the compound. Field emission gun scanning electron microscope analysis showed particles with a regular oval shape. Energy-dispersive X-ray spectroscopy provided semi-quantitative data on the elemental composition of the compound. The major elements identified were uranium, carbon, oxygen, and nitrogen. These results contribute to understanding the compound's synthesis, thermal behavior, molecular composition, particle morphology, and elemental composition. Further research can build upon these findings to explore potential applications and develop new compounds with tailored properties

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Crystal structure of diaquabis(4-tert-butylbenzoato-κO)bis(nicotinamide-κN¹)cobalt(II) dihydrate

Cited by 3 publications

References 17 publications

Pyridine derivatives complexes of Co(II) and Ni(II) 3‐bromobenzoates: Crystal structure, in silico anti‐SARS‐CoV‐2 potential, serum albumin binding properties and cytotoxicity

Pyridine derivatives complexes of Co(II) and Ni(II) 3‐bromobenzoates: Crystal structure, in silico anti‐SARS‐CoV‐2 potential, serum albumin binding properties and cytotoxicity

Bimetallic Mixed-Ligand Cobalt(II), Nickel(II), and Copper(II) Complexes [MHg(C6H6N2O)2(SCN)4]: Synthesis and Crystal Structure

Exploring the properties of uranyl nicotinate: Synthesis, characterization, and thermal analysis

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