Yazar "Mohany, M." 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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    Computational assessments of sensing functions of an oxygen-decorated silicon carbide nanocage for the adsorption of mesalazine drug
    (Elsevier, 2023) Saadh, M. J.; Harismah, K.; Ruiz-Balvin, M. C.; Dai, M.; Arias-Gonzales, J. L.; Cotrina-Aliaga, J. C.; Mohany, M.
    Density functional theory (DFT) based computational assessments were done on sensing functions of an oxygendecorated silicon carbide (O-SiC) nanocage particle for the adsorption of mesalazine (MLZ) drug. By the importance of MLZ for medication of inflammation diseases, this work was done to make a possible drug enhancement in the presence of the O-SiC nanocage particle. Interactions of MLZ and O-SiC yielded three complexes; C1, C2, and C3, with a significant role of the carboxyl group of MLZ for making the strongest complex (C2). All complexes were reasonable in strengths by their interaction energies -17.85, -9.47, and -9.21 kcal/ mol for C2, C1, and C3, respectively. Additionally, the molecular orbital electronic features showed variations of the models leading to a distinguishable conductance rate to yield sensing functions. As a consequence, the interacting MLZ@O-SiC models were assessed to approach a successful sensing function for employing in the further drug development processes.
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    Öğe
    Sensing functions of oxidized forms of carbon, silicon, and silicon-carbon nanocages towards the amantadine drug: DFT assessments
    (Elsevier Science Sa, 2024) Saadh, M. J.; Abdullaev, S. Shukhratovich; Falcon-Roque, J. M.; Cosme-Pecho, R. D.; Castillo-Acobo, R. Y.; Obaid, M.; Mohany, M.
    [No abstract available]
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    Öğe
    Sensing functions of oxidized forms of carbon, silicon, and silicon-carbon nanocages towards the amantadine drug: DFT assessments -2
    (Elsevier Science Sa, 2023) Saadh, M. J.; Abdullaev, S. Shukhratovich; Falcon-Roque, J. M.; Cosme-Pecho, R. D.; Castillo-Acobo, R. Y.; Obaid, M.; Mohany, M.
    The current work was done to assess the sensing functions of oxidized forms of carbon (OC), silicon (OSi), and silicon-carbon (OSiC) nanocages towards the amantadine (AMN) drug substance regarding the importance of providing further insights into the nano-based drug diagnosis and delivery. AMN is a known drug for its significant activity against the influenza infections and Parkinson's disease. The required features of this work were evaluated using density functional theory (DFT) calculations to for analyze the terms of recovery time and conductance rate. The formation of bimolecular AMN@nanocage complex models were confirmed though the existence of non-covalent physical interactions with the highest total strength for the AMN@OSi complex model in comparison with the AMN@OSiC and AMN@OC complex models. Indeed, the OSi model showed a significant role for participating in interactions with the AMN substance with the longest recovery time. Subsequently, the evaluated electronic features indicated measurable situations of frontier molecular orbitals for approaching the conductance rate issue, in which the AMN@OSiC complex was recorded with the highest conductance rate changes among the complex models. As a consequence, the investigated AMN@nanocage complex models were found suitable based on the features of recovery time and conductance rate to be involved in further investigations of smart and targeted drug delivery processes.