Yazar "Mirzaei, Mahmoud" seçeneğine göre listele

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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.
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    [Cell@Al2O3(HEPiPY)]DCA: A Cellulose Supported Ionic Liquid Catalyst for Synthesis of 11 b,12-dihydro-6H,13Hbenzo[5,6][1,3]oxazino[3,4-a]quinazoline-6,13-dione along with in silico assessments
    (Wiley-V C H Verlag Gmbh, 2024) Shinde, Vikas B.; Mhaldar, Pradeep M.; Patil, Mayuri V.; Mirzaei, Mahmoud; Pore, Dattaprasad M.
    In present study we have designed and synthesized novel cellulose supported ionic liquid catalyst (CSILC), [Cell@Al2O3(HEPiPY)]DCA and explored its catalytic efficiency for synthesis of novel 11b,12-dihydro-6H,13Hbenzo[5,6][1,3]oxazino[3,4-a]quinazoline-6,13-diones by performing the one pot reaction of 2-(2-hydroxyaryl)-2,3- dihydroquinazolin-4(1H)-one and 1,1-carbonyl diimidazole (CDI). The catalyst was characterized by diverse analytical techniques viz. Fourier-Transform Infrared Spectroscopy (FT-IR), Scanning Electron Microscopy (SEM), Energy Dispersive X-ray Analysis (EDX) and Thermo Gravimetric Analysis (TGA). The biological activities of synthesized novel derivatives were evaluated along with in silico assessments against the vascular endothelial growth factor receptor-2 (VEGFR-2) target, in which the results were considerable. The catalyst exhibited remarkable reusability up to six consecutive runs without considerable loss in the catalytic activity.
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    Characterization of Zerumbone Loaded Chitosan-Folic Acid Nanoparticles and Its Cytotoxic Activity Against MCF-7 Cells
    (AMG Transcend Association, 2024) Trisakti, Intan; Da'i, Muhammad; Wikantyasning, Erindyah Retno; Mirzaei, Mahmoud
    Zerumbone has the potential to be developed as an anticancer because it has a variety of effects on the proliferation, angiogenesis, and apoptosis of different cancer cell lines. Because of the well-known folate-receptor mediated endocytosis, folic acid-chitosan conjugated nanoparticles demonstrated much greater cell uptake capacity. Zerumbone will be described after being formed into a nanoparticle system using a chitosan carrier conjugated with folic acid, compared to zerumbone-loaded chitosan nanoparticles. Employing the MTT assay method, nanoparticles were prepared by ionic gelation and characterized based on particle size, polydispersity index, zeta potential, entrapment efficiency, drug loading, release test, and cytotoxic test MCF7 cells. The synthesized nanoparticles had a zeta potential of-37.06, a PDI value of 0.32, and an average particle size of 195.13 nm. The percentage of nanoparticles released in 24 hours was 10.35%, while the %EE values were 74.96 % and %DL 15.23 %. The IC50 value of zerumbone chitosan-folic acid nanoparticles was 14.270 µg/ml. Zerumbone chitosan-folic acid nanoparticles were successfully synthesized using the ionic gelation method, well characterized, and showed cytotoxicity toward MCF7 cells. © 2024 by the authors.
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    Insights into the antioxidant and anticancer properties of novel biologically synthesized NiO/Ni2O3 nanoparticles using Sargassum tenerrimum
    (Springer, 2024) Barwant, Mukul; Karande, Vanita; Basnet, Parita; Kumar, Deepak; Sargazi, Saman; Mirzaei, Mahmoud; Jabir, Majid S.
    Presently, the utilization of nanomaterials has evolved as an appealing alternative for ever-changing healthcare obstacles due to their distinctive features and multifunctional applications. This work aimed to fabricate and analyze novel NiO/Ni2O3 nanoparticles (NPs) using Sargassum tentorium extracts and investigate their antioxidant and anticancer potentials. Diverse analytical instrumental tools were applied to explore NiO/Ni2O3 NPs, including UV-vis diffuse reflectance spectroscopy (UVDRS), Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), high-resolution scanning electron microscopy (HRTEM), and energy-dispersive X-ray (EDX) analyses. HRTEM images revealed mostly quasi-spherical and wire-shaped NPs with average 97 and 87 nm sizes for NiO/Ni2O3 NPs. Afterward, the biological properties of the biologically manufactured NiO/Ni2O3 NPs were explored. This work assessed the anticancer potential of as-fabricated NiO/Ni2O3 NPs utilizing the MTT assay. The experiment assessed cell viability at doses ranging from 7.81 to 500 mu g/mL during a 24 h period for the breast cancer cell line (MCF-7). The study outcomes demonstrate a concentration-dependent effect of fabricated NiO/Ni2O3 NPs on MCF-7 cells. The inhibition of MCF-7 cells increases with the concentration of NiO/Ni2O3 NPs, achieving an IC50 value of 883.4 mu g/mL in 24 h. Furthermore, the antioxidant potency of NiO/Ni2O3 NPs was examined via a free radical scavenging ABTS and DPPH assay. At a concentration of 50 mu g/mL, NiO/Ni2O3 NPs also exhibited 74.71% ABTS scavenging and 71.62% DPPH scavenging inhibition, respectively. In conclusion, NiO/Ni2O3 NPs manufactured via Sargassum tenerrimum extracts could be promising candidates for further biomedical applications.
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    Insights into the promising heterogeneous catalysis of eco-friendly synthesized spinel CuFe2O4 nanoparticles for Biginelli reaction
    (Springer, 2024) Sanap, Dnyaneshwar; Avhad, Lata; Ahire, Satish; Mirzaei, Mahmoud; Kumar, Deepak; Ghotekar, Suresh; Gaikwad, Nitin D.
    Spinel copper ferrite magnetic nanoparticles (CuFe2O4 MNPs) are one of the prominent spinel ferrites due to their magnetic properties. As a result of the current investigation, the magnetic spinel copper ferrite nanoparticles (CuFe2O4 MNPs) were successfully fabricated via a green synthesis approach using freshly prepared Yogurt of cow milk as a capping agent by sol-gel auto-combustion route and its catalytic effect towards synthesizing ethyl 1,2,3,4-tetrahydro-2-oxo-4-aryl pyrimidine-5-carboxylate (DHPMs) scaffold was explored. Further, the phase formation, crystallinity, particle size, grain morphology, and the property of magnetism of bio-fabricated spinel CuFe2O4 NPs were explored by XRD, FESEM, EDX, FTIR, UVDRS, and VSM analysis. Furthermore, one-pot synthesis of DHPMs scaffold via multicomponent (MCR) Biginelli reaction was examined using biosynthesized spinel CuFe2O4 magnetic heterogeneous catalyst (C1 and C2 nanocrystalline phase). To achieve the high yields (90-98%) of DHPMs scaffold synthesis with an extensive range of aromatic carbaldehyde using minimum loading of heterogeneous catalysts within minimum reaction time and easy catalyst recovery by a peripheral magnet were examined. Therefore, this protocol presents an extensive scope for Biginelli reaction using magnetically separable heterogeneous catalyst synthesis via a green approach.
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    Screening and identification of potential target of 1′-acetoxychavicol acetate (ACA) in acquired lapatinib-resistant breast cancer
    (Elsevier Ltd, 2024) Wulandari, Febri; Fauzi, Ahmad; Da'i, Muhammad; Mirzaei, Mahmoud; Maryati; Harismah, Kun
    1′-Acetoxychavicol acetate (ACA) eliminates breast cancer cells via the HER2/MAPK/ERK1/2 and PI3K/AKT pathways, and it also directly influences endocrine resistance by both enhancing pro-apoptotic signals and suppressing pro-survival molecules. This study utilized bioinformatics to assess ACA target genes for lapatinib-resistant breast cancer. We identified differentially expressed genes (DEGs) using GSE16179 microarray data. DEGs from ACA-treated and lapatinib-resistant cells were analyses using Panther DB, Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses, and protein-protein interaction (PPI) network analysis. Genomic mutations, expression levels, prognostic significance, and ROC analysis were examined in selected genes. We used AutoDock Vina to conduct ACA molecular docking with potential target genes. In the PPI network analysis, BCL2, CXCR2, and CDC42 were the three highest-scoring genes. Genetic modification analysis identified PLAU and SSTR3 as the genes most frequently altered in breast cancer samples. The RTK-Ras pathway is likely to be affected by changes in BCL2, CXCR2, CDC42, SSTR3, PLAU, ICAM1, IGF1R, and MET genes. Patients with breast cancer who had lower levels of BCL2, SSTR3, PLAU, ICAM1, IGF1R, and MET had worse overall survival compared to other groups. ACA exhibited moderate binding affinity to BCL2, SSTR3, PLAU, ICAM1, IGF1R, and MET. Overall, ACA might counteract breast cancer resistance to lapatinib by targeting BCL2, SSTR3, PLAU, ICAM1, IGF1R, and MET. Further in vitro studies involving gene silencing could provide more detailed insights into the mechanism by which ACA combats lapatinib resistance. © 2024
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    Structural and electronic assessments of Thiamazole adsorption on the transition metal doped fullerenes as a potential smart drug delivery platform
    (Elsevier, 2024) Saadh, Mohamed J.; Ayesh, Ahmad I.; El-Muraikhi, Maitha D.; Dhiaa, Shahad M.; Shomurotova, Shirin; Ahmadi, Temer S.; Mirzaei, Mahmoud
    Adsorption of Thiamazole (TZOL, a medication to treat hyperthyroidism) on the transition metal (TM) doped fullerenes (MF) is investigated to gain insight into the potential development of a smart drug delivery platform. In this computational study, molecular models of adsorbed TZOL on TM-doped and undoped fullerenes were optimized and their structural and electronic features were evaluated using density functional theory (DFT) and the quantum theory of atoms in molecules (QTAIM). The TM-doped models were created by substituting a carbon atom of the original fullerene (F) with a metal atom of the first row of transition metals, yielding ten different MF models. TZOL adsorbate (TZOL@MF) showed stronger interaction through its sulphur group binding to the doped metal in comparison to the original carbon fullerene, i.e. TZOL@F. Our calculations indicate that the most stable conjugate system was TZOL on the vanadium-doped fullerene (TZOL@VF) with a free energy of -37.78 kcal/mol followed by Mn-doped fullerene (-36.86 kcal/mol) while that of all undoped fullerene is -9.18 kcal/ mol. The impact of water on the stability of TZOL@MFs was investigated and results show that aqueous phases are even more stable than the gaseous phase, again, with TZOL@VF being the most stable of the conjugate adsorbate/adsorbent pair. Frontier molecular orbital analysis showed significant changes of electronic environment from the MF adsorbent to the TZOL@MF conjugated models. HOMO and LUMO levels and their gap energy detected the variations of electronic environment upon adsorption of TZOL, making this system a potential drug delivery platform capable of detection of loaded and released drug molecules.