Computational designing of deferiprone based novel drugs as efficient anti-parkinson agents
[ X ]
Tarih
2023
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Plapiqui
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Comprehensive 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.
Açıklama
Anahtar Kelimeler
Binding Energy, DFT, Nanosheet, NBO
Kaynak
Latin American Applied Research
WoS Q Değeri
Q4
Scopus Q Değeri
Q3
Cilt
53
Sayı
2
Künye
Hassan, 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.
