Abstract
Comprehensive and detailed density functional theory (DFT) computations are done herein at the M05-2X/6-31G(d) level of theory to scrutinize the interactions of Fe3+ ions with computationally designed deferiprone (DFP)-based novel complexing drugs. The thermodynamic properties of metal-deferiprone complexes were determined in water as solvent. The theoretical binding energy trend indicated that [Fe(DrugC)3] has the highest interaction 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)) levels. The determined value of E(2) (donor-acceptor interaction energy) for the [Fe(DrugC)3] complex was found to be greater than those of the other complexes. The understudy novel chelators were made to interact with graphidyne based nanosheet to understand their adsorption behavior. Interestingly, ?---CH interaction of the complexes with the nanosheet were found around (2.41-3.12A), which endorsed their good behavior. The quantum theory of atoms in molecules (QTAIM) analysis was used to establish the type of efficient interactions and bonding characteristics in water. On the basis of 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.
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