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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

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dc.contributor.authorÖZDEMİR, MÜCAHİT
dc.contributor.authorYALÇIN, BAHATTİN
dc.contributor.authorsÖztürkkan F. E., ÖZDEMİR M., Akbaba G. B., Sertçelik M., YALÇIN B., ŞAHİN E.
dc.date.accessioned2023-02-20T12:38:46Z
dc.date.available2023-02-20T12:38:46Z
dc.date.issued2023-01-01
dc.description.abstract© 2023 John Wiley & Sons, Ltd.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.
dc.identifier.citationÖztürkkan F. E., ÖZDEMİR M., Akbaba G. B., Sertçelik M., YALÇIN B., ŞAHİN E., "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", Applied Organometallic Chemistry, 2023
dc.identifier.doi10.1002/aoc.7021
dc.identifier.issn0268-2605
dc.identifier.urihttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85147201496&origin=inward
dc.identifier.urihttps://hdl.handle.net/11424/286631
dc.language.isoeng
dc.relation.ispartofApplied Organometallic Chemistry
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectKimya
dc.subjectİnorganik Kimya
dc.subjectTemel Bilimler
dc.subjectChemistry
dc.subjectInorganic Chemistry
dc.subjectNatural Sciences
dc.subjectTemel Bilimler (SCI)
dc.subjectKİMYA, İNORGANİK VE NÜKLEER
dc.subjectNatural Sciences (SCI)
dc.subjectCHEMISTRY
dc.subjectCHEMISTRY, INORGANIC & NUCLEAR
dc.subjectGenel Kimya
dc.subjectFizik Bilimleri
dc.subjectİnorganik kimya
dc.subjectGeneral Chemistry
dc.subjectPhysical Sciences
dc.subjectADMET
dc.subjectarylcarboxylate
dc.subjectBSA
dc.subjectmolecular docking
dc.subjectSARS CoV-2
dc.titlePyridine 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
dc.typearticle
dspace.entity.typePublication
local.avesis.id5ac8745a-5e01-4ab4-a880-c49477018dee
local.indexed.atSCOPUS
relation.isAuthorOfPublication8ce578f0-69d2-471b-ae61-0d2526613f8f
relation.isAuthorOfPublication6405e2ff-5dd8-487d-a639-ac5fcc0832bc
relation.isAuthorOfPublication.latestForDiscovery8ce578f0-69d2-471b-ae61-0d2526613f8f

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