Abstract
Structural, electronic and spectral data such as intramolecular hydrogen bonding interaction, HOMO, LUMO energies, reactivity indices, molecular electrostatic potential maps, aromaticity indices, 1HNMR and 13CNMR of ciclopirox derivatives 1-7 as antifungal agents and efficient compounds for treatment and prevention of age-related macular degeneration were calculated using B3LYP/6-311+G(d, p) method and interpreted in detail. Their antioxidant properties were also investigated by three mechanisms. The results show that the antioxidant activity of ciclopirox derivatives 1-7 is higher than phenol as the reference molecule. Finally, the interaction of ciclopirox 3 with metals cations Mn+ was investigated by DFT calculations. The calculated cation affinity for 3 increases as Cu+<Fe2+< Cu2+<Fe3+. Cation affinity is strongly dependent on the charge-to-size ratio of the Mn+.
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