Computational designing of deferiprone based novel drugs as efficient anti-parkinson agents

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dc.contributor.authorHassan, A.U.
dc.contributor.authorNkungli, N.K.
dc.contributor.authorGüleryüz, Cihat
dc.date.accessioned2023-03-09T07:06:48Z
dc.date.available2023-03-09T07:06:48Z
dc.date.issued2023en_US
dc.departmentMeslek Yüksekokulları, Sağlık Hizmetleri Meslek Yüksekokulu, Optisyenlik Programıen_US
dc.description.abstractComprehensive and detailed density functional theory (DFT) computations are done herein at the M05-2X/6-31G(d) level of theory to scru-tinize the interactions of Fe3+ ions with computation-ally designed deferiprone (DFP)-based novel com-plexing drugs. The thermodynamic properties of metal-deferiprone complexes were determined in wa-ter as solvent. The theoretical binding energy trend indicated that [Fe(DrugC)3] has the highest interac-tion affinity. Natural bond orbital (NBO) analysis was used to estimate and assess atomic natural charges, the charge transfer between metal ions with ligands (oxygen atoms), and the interaction energy (E(2)) lev-els. The determined value of E(2) (donor-acceptor in-teraction energy) for the [Fe(DrugC)3] complex was greater than those of the other complexes. The under-study novel chelators were made to interact with graphidyne based nanosheet to understand their ad-sorption behavior. Interestingly, π-CH interaction of the complexes with the nanosheet were found around (2.41-3.12A), which endorsed their good be-havior. The quantum theory of atoms in molecules (QTAIM) analysis was used to establish the type of ef-ficient interactions and bonding characteristics in wa-ter. Based on the QTAIM results, [Fe(DrugC)3] was found to have the strongest M-O bond. The M-O bonds in the compounds were non-covalent, whereas they were electrostatic or partially covalent in all other complexes.en_US
dc.identifier.citationHassan, A. U., Nkungli, N. K., & Guleryuz, C. (2023). Computational designing of deferiprone based novel drugs as efficient anti-parkinson agents. Latin American Applied Research-An international journal, 53(2), 157-162.en_US
dc.identifier.endpage162en_US
dc.identifier.issn0327-0793
dc.identifier.issue2en_US
dc.identifier.scopus2-s2.0-85148662797
dc.identifier.scopusqualityQ3
dc.identifier.startpage157en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12939/3436
dc.identifier.volume53en_US
dc.identifier.wosWOS:001158089000012
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorGüleryüz, Cihat
dc.language.isoen
dc.publisherPlapiquien_US
dc.relation.ispartofLatin American Applied Research
dc.relation.isversionof10.52292/j.laar.2023.986en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectBinding Energyen_US
dc.subjectDFTen_US
dc.subjectNanosheeten_US
dc.subjectNBOen_US
dc.titleComputational designing of deferiprone based novel drugs as efficient anti-parkinson agents
dc.typeArticle

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