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Assessing the drug delivery of ibuprofen by the assistance of metal-doped graphenes: Insights from density functional theory
(Elsevier Science Sa, 2023) Esfahani, Sahar; Akbari, Jafar; Soleimani-Amiri, Somayeh; Mirzaei, Mahmoud; Gol, Ali Ghasemi
Quantum chemical density functional theory (DFT) calculations were performed to examine features of metal -doped graphene (MG) models for adsorbing the popular ibuprofen (IBU) drug substance towards approaching the drug delivery features. The M-doped atoms were titanium (Ti), chromium (Cr), iron (Fe), nickel (Ni), and zinc (Zn) with even number of electrons not to make a perturbation to the paired electronic systems of MG models. The models were optimized in singular and bimolecular states yielding the highest adsorption strength (-77.768 kal/mol) for TiG-IBU model and the lowest adsorption strength (-7.990 kal/mol) for ZnG-IBU model. Further analyses of molecular orbital features indicated a very high reactivity for the singular ZnG model preventing it from participating in a strong adsorption process. On the other hand, a medium reactivity was found for TiG model. Benefits of MG-based diagnosis process were also observed to make useful the models for employing in the smart drug delivery process of IBU drug substance.