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7849853 
Journal Article 
Characterization of the binding affinity between some anti-Parkinson agents and Mn2+, Fe3+& nbsp; and Zn2+& nbsp; metal ions: A DFT insight 
Kaviani, S; Shahab, S; Sheikhi, M; Khaleghian, M; Al Saud, S 
2021 
Yes 
Inorganic Chemistry Communications
ISSN: 1387-7003 
128 
WOS:000649670400006 
In the current work, density functional theory calculations were carried out to evaluate the potential ability of apomorphine, dopamine, hinokitiol and deferiprone chelating agents to coordinate Mn2+, Fe3+ and Zn2+ metal ions with a 1:1 ratio in water solution. The binding energy values reveal that Zn2+/chelating agent complexes are more stable compared to Mn2+/chelating agent and Fe3+/chelating agent complexes. In order to evaluate the parameters that describe the affinity between the metal ions and chelating agents, the metal ion/chelating agent interactions were analyzed by CDA, NBO, QTAIM, FMO analyses. Interestingly, it was found that the Fe-O interactions in all complexes and Mn-O interactions in [Mn-DFP]+ complex are mainly electrostatic, whereas other interactions have a covalent character. Moreover, TD-DFT studies showed n -> pi* and pi -> pi* transitions in the absorption spectra of the complexes. 
Chelating agent; DFT; Metal ion; Parkinson’ s disease; Binding affinity