Araştırma Çıktıları

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    Determination of SWCNT biosensor for bisphosphonate-2X(X = Mg2+, Ca2+, Sr2+) delivery in bone cell through electromagnetic and thermodynamic analysis using QM/MC methods
    (2024.01.01) Mollaamin, F.; Monajjemi, M.
    Purpose- Bisphosphonate (BP) medications can be applied to prohibit the damage of bone density and the remedy of bone illnesses such as osteoporosis. As the metal chelating of phosphonate groups are nearby large with six O atoms possessing the high negative charge, these compounds are active toward producing the chelated complexes through drug design method. BP agents have attracted much attention for the clinical treatment of some skeletal diseases depicted by enhancing of osteoclast-mediated bone resorption. Design/methodology/approach- In this work, it has been accomplished the CAM-B3LYP/6-311+G(d, p)/LANL2DZ to estimate the susceptibility of SWCNT for adsorbing alendronate, ibandronate, neridronate and pamidronate chelated to two metal cations of 2Mg(2+), 2Ca(2+), 2Sr(2+) through nuclear magnetic resonance and thermodynamic parameters. Therefore, the data has explained that the feasibility of using SWCNT and BP agents becomes the norm in metal chelating of drug delivery system which has been selected through alendronate -> 2X, ibandronate -> 2X, neridronate -> 2X and pamidronate -> 2X (X = Mg2+/Ca2+/Sr2+) complexes. Findings- The thermodynamic results have exhibited that the substitution of 2Ca(2+) cation by 2Sr(2+) cation in the structure of bioactive glasses can be efficient for treating vertebral complex fractures. However, it has been observed the most fluctuation in the Gibbs free energy for BPs -> 2Sr(2+) at 300 K. Furthermore, Monte Carlo simulation has resulted by increasing the dielectric constant in the aqueous medium can enhance the stability and efficiency of BP drugs for preventing the loss of bone density and treating the osteoporosis. Originality/value- According to this research, by incorporation of chelated 2Mg(2+), 2Ca(2+) and 2Sr(2+) cations to BP drugs adsorbed onto (5, 5) armchair SWCNT, the network compaction would increase owing to the larger atomic radius of Sr2+ cation rather than Ca2+ and Mg2+, respectively.
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    In Situ Drug Delivery Investigation through Characterization and Application of Carbon-Based Nanomaterials: A Promising Approach for Treating Viral Diseases
    (2024.01.01) Mollaamin, F.; Monajjemi, M.
    Background: This study focuses on a medication targeting the primary protease of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), aiming to inhibit in vitro viral replication across diverse experiments. At the onset of the coronavirus disease of 2019 (COVID-19) pandemic, only general therapy was available ; however, an emergency application license has recently been granted for an oral antiviral in the U.S. Nirmatrelvir, an antiviral drug developed by Pfizer, operates as an orally effective 3 Cysteine-like protease inhibitor. Methods: This work evaluates the inhibitory potential of nirmatrelvir against the coronavirus when delivered using carbon nanomaterials. The direct electron transfer principle, elucidated through the quantum mechanics method of density functional theory (DFT), guides the drug delivery process. The evaluation involves the Becke, 3-parameter, Lee-Yang-Parr (B3LYP)/6-311+G (d,p) theoretical method to assess the affinity of carbon nanomaterials for nirmatrelvir using nuclear quadrupole resonance, nuclear magnetic resonance, thermodynamic specifications, and frontier molecular orbital theory. Results: Theoretical calculations demonstrated that carbon nanotubes effectively capture nirmatrelvir, as indicated by nuclear quadrupole resonance, nuclear magnetic resonance, thermodynamic specifications, and frontier molecular orbital theory using the B3LYP/6-311+G (d,p) method. This study suggests that combining carbon nanotube (CNT) and nirmatrelvir may offer a viable formula for drug delivery, supported by quantum mechanics computations and physicochemical properties of nuclear quadrupole resonance (NQR), nuclear magnetic resonance (NMR), infrared (IR), and ultraviolet/visible (UV-VIS) approaches. Conclusions: In this work, network pharmacology, metabolite analysis, and molecular simulation were employed to elucidate the biochemical basis of the health-promoting effects of nirmatrelvir in drug delivery with CNT. This research article explores the efficacy of the drug, metabolites, and potential interactions of some medicinal plants with coronavirus-induced pathogenesis.