Yazar "Al Zahrani, S." seçeneğine göre listele

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    Öğe
    Metal-doped fullerenes as promising drug carriers of hydroxycarbamide anticancer: Insights from density functional theory
    (Elsevier, 2023) Salem-Bekhit, M. M.; Al Zahrani, S.; Alhabib, N. A.; Maaliw III, R. R.; Da'i, M.; Mirzaei, M.
    Assessing an idea of metal-doped fullerenes (MF) as promising drug carriers of hydroxycarbamide; also known as hydroxyurea, (Hyd) anticancer was done in this work by performing density functional theory (DFT) calculations. A model of carbon fullerene was doped by each of iron (Fe), nickel (Ni), and zinc (Zn) transition metal atoms to provide enhanced FeF, NiF, and ZnF doped fullerenes for working towards the Hyd anticancer regarding the drug delivery issues. The model were optimized and their evaluated features indicated a possibility of occurrence of MF -> Hyd@MF mechanism through the involving O...M and H...C interactions from the Hyd side to the MF side. The longest recovery time duration was supposed to be found for the Hyd@ZnF complex because of the largest strength and the highest conductance rate variation was supposed to be found for the Hyd@NiF complex because of the smallest energy gap. However, all the complex models were in a reasonable level of formations and electronic variations to be monitored for approaching a sensing or detecting function. In this regard, the enhanced models of FeF, NiF, and ZnF doped fullerenes were found suitable to work as promising carriers of Hyd anticancer regarding the drug delivery issues by the formation of interacting Hyd@FeF, Hyd@NiF, and Hyd@ZnF complexes in meaningful levels of structural and electronic features.
  • [ X ]
    Öğe
    The drug delivery of methimazole through the sensing function assessments of BeO fullerene-like particles: DFT study
    (Elsevier, 2023) Salem-Bekhit, M. M.; Da'i, M.; Rakhmatullaeva, M. M.; Mirzaei, M.; Al Zahrani, S.; Alhabib, N. A.
    Due to importance of developing insights into the related issues of drug delivery processes, the beryllium oxide fullerene-like particles were investigated in this work the in the original BeO form and a zinc-enhanced ZnBeO form to work for the sensing function of methimazole (MET) drug. Optimizing the geometries of molecular models and obtaining their structural and electronic features were done under performing density functional theory (DFT) calculations. To show the impacts of zinc-enhancement, singular and complex states of molecular models were analyzed based on the performed calculated results for the BeO and ZnBeO particles to detect and adsorb the MET counterpart. Formations of two MBeO complexes and one MZnBeO complex were obtained by the optimizations, in which the features of ZnBeO particle were found better for the formation of MZnBeO complex remarkably more suitable than the features of original BeO particle for the formation of MBeO complexes. In this regard, based on the adsorption strengths and the corresponding electronic-based frontier molecular orbital features, the models were characterized and to measure the recovery time and conductance rate features for the BeO and ZnBeO particles towards the sensing function of MET counterpart in order to approach a successful drug delivery process.