Yazar "Ghnim, Z. S." seçeneğine göre listele

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    Assessing the structural and electronic features of C24, B12C12 and Al12C12 fullerenes for the adsorption of methimazole to develop potential drug delivery systems
    (Elsevier, 2024) Ece, A.; Mirzaei, M.; Ghnim, Z. S.; Al-Hussainy, A. F.; Wabdan, A. K.; Saadh, M. J.; Mohany, M.
    The methimazole (MZOL) adsorption by each of representative C-24, B12C12, and Al12C12 fullerenes was investigated based on density functional theory (DFT) calculations in an attempt for developing drug delivery systems. The quantum chemical calculations suggested successful formations of MZOL & mldr;C-24, MZOL & mldr;B12C12, and MZOL & mldr;Al12C12 complexes. However, the MZOL drug substance was decomposed in the MZOL & mldr;C-24 system by shifting one hydrogen atom to the fullerene side whereas the original MZOL structure was remained unchanged in the MZOL & mldr;B12C12 and MZOL & mldr;Al12C12 complexes; the MZOL & mldr;B12C12 was the most stable system even in the water and 1-octanol phases. For the formation of complexes, the sulfur atom of MZOL had the significant role in the interactions and a complementary interaction assisted it. By the electronic molecular orbital features, the studied complexes were distinguishable and the role of fullerene was dominant for managing the whole complex system. These results might be used for a fullerene-based nano-carrier drug delivery system.
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    Öğe
    Density functional theory analyses of an iron-doped nanocage for the adsorption of allopurinol drug towards the development of novel carriers
    (Elsevier, 2024) Saadh, M. J.; Mirzaei, M.; Ghnim, Z. S.; Mosaddad, S. A.; Salem-Bekhit, M. M.
    An iron-doped nanocage (FeC22) was assessed in this work based on density functional theory (DFT) calculations to work as a carrier of allopurinol (ALP) drug during its adsorption. The structural and electronic specifications were evaluated to analyze the formation of ALP@FeC22 conjugation yielding A1, A2, and A3 configurations with different featured properties. The existences of O...Fe, N...Fe, and H...C interactions were found for the conjugation formation in a physical non-covalent mode, in which the collaboration of N...Fe and H...C interactions yielded the strongest A3 conjugation with -49.31 kcal/mol strength. Interactions details also confirmed the formation of such strong conjugation. The electronic specifications based on the dominant frontier molecular orbitals showed measurable variations of features from the parental nanocage to the conjugation and also among the configurations. Finally, the FeC22 nanocage was proposed as a possible carrier of ALP by the formation of ALP@FeC22 conjugation for a smart drug delivery platform.