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    Ab Initio Insight into the Interaction of Metal-Decorated Fluorinated Carbon Fullerenes with Anti-COVID Drugs
    (Mdpi, 2022) Katin, Konstantin P.; Kochaev, Alexey I.; Kaya, Savas; El-Hajjaji, Fadoua; Maslov, Mikhail M.
    We theoretically investigated the adsorption of two common anti-COVID drugs, favipiravir and chloroquine, on fluorinated C-60 fullerene, decorated with metal ions Cr3+, Fe2+, Fe3+, Ni2+. We focused on the effect of fluoridation on the interaction of fullerene with metal ions and drugs in an aqueous solution. We considered three model systems, C-60, C60F2 and C60F48, and represented pristine, low-fluorinated and high-fluorinated fullerenes, respectively. Adsorption energies, deformation of fullerene and drug molecules, frontier molecular orbitals and vibrational spectra were investigated in detail. We found that different drugs and different ions interacted differently with fluorinated fullerenes. Cr3+ and Fe2+ ions lead to the defluorination of low-fluorinated fullerenes. Favipiravir also leads to their defluorination with the formation of HF molecules. Therefore, fluorinated fullerenes are not suitable for the delivery of favipiravir and similar drugs molecules. In contrast, we found that fluorine enhances the adsorption of Ni2+ and Fe3+ ions on fullerene and their activity to chloroquine. Ni2+-decorated fluorinated fullerenes were found to be stable and suitable carriers for the loading of chloroquine. Clear shifts of infrared, ultraviolet and visible spectra can provide control over the loading of chloroquine on Ni2+-doped fluorinated fullerenes.
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    An effective and smart corrosion inhibitor in acidic environment: Experimental & theoretical studies
    (Korean Institute Chemical Engineers, 2023) Bouoidina, Asmae; Haldhar, Rajesh; Salim, Rajae; Ech-chihbi, Elhachmia; Ichou, Hamza; El-Hajjaji, Fadoua; Kim, Seong-Cheol
    The application of corrosion inhibitors is the best way to protect metals from degradation. Therefore, the P-anisidine molecule was investigated as a corrosion inhibitor for mild steel in a 1 M HCl medium. This study used different methods, such as electrochemical impedance spectroscopy, polarization potentiodynamic curves, scanning electron microscopy, and theoretical method. The addition of this molecule to the aggressive medium achieved inhibition of 81% at a concentration of 10(-3)M. The potentiodynamic polarization curves reveal a mixed type character (anodic and cathodic) and adsorb on the metal surface according to Langmuir adsorption isotherm. This adsorption was also proved by scanning electron microscopy proving the presence of a protective layer on the steel surface used. The theoretical results confirmed the experimental part and showed that P-anisidine adsorbed parallel onto the steel surface covering a large surface area.