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    A facile platform of kidney failure detection through the creatinine biomarker adsorption by a zinc-doped nanocone along with computational assessments
    (Elsevier, 2024) Saadh, M. J.; Hsu, C. Y.; Mahmud, S. F.; Mumtaz, H.; Mohammed, S. K.; Bahair, H.; Aday, K.
    Assessing a facile detection platform of kidney failure through the creatinine biomarker adsorption by a zincdoped nanocone (ZnCone) was done in this work along with density functional theory (DFT) calculations. The singular models and bimolecular complexes were optimized by assigning the creatinine adsorbate and the ZnCone adsorbent. The Zn-doped atom managed the involving interactions with a reasonable strength of adsorption for the complex formations. Electronic molecular orbital features indicated them suitable for being detectable regarding the variations of electronic specifications. In the case of approaching recovery time and conductance rate, counteracts of complexes were strong enough to be attached to each other and the electronic variations were detectable. Finally, by the formation of strong complexes and the measurement of electronic features, the assessment of ZnCone revealed possibility of a successful platform for approaching the adsorption of creatinine biomarker regarding a facile detection of the kindly failure.
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    A molecular insight into the development of sensitive glucometers along with DFT investigation of glucose adsorption by a beryllium oxide particle
    (Elsevier, 2024) Saadh, M. J.; Addulrahman, T. S.; Narayanan, J.; Sivapriya, T.; Sridevi, R.; Mumtaz, H.; Soliyeva, M.
    A molecular insight into the sensitive glucometers along with examining the adsorption of glucose (GLU) with the assistance of a representative beryllium-oxide (BeO)-particle (BOP) was provided in this work. Quantum density functional theory (DFT) calculations were performed for optimizing the models and obtaining their required information. The results indicated the possibility of formations of six interacting configurations of GLU@BOP complexes, I- VI, with the existence of H & ctdot;O and O & ctdot;Be interactions from GLU to BOP, with a detected mode of non-classical hydrogen bond in two of the complexes. The results of interaction strengths and frontier molecular orbitals variations indicated possibilities of formations of reasonable complexes. The existence of non-covalent physical interactions helped approach a recovery time for employing the BOP in a re-adsorption process besides indicating different conductance levels. Consequently, the models of GLU@BOP complexes were found suitable for working in a sensitive adoption of GLU for developing sensitive glucometers.
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    Assessing the metronidazole adsorption by an iron-enhanced nanocone along with DFT calculations regarding the conjugated system formations for developing the drug delivery platforms
    (Elsevier, 2024) Hsu, C. Y.; Saadh, M. J.; Mutee, A. F.; Mumtaz, H.; Tillaeva, G. U.; Mirzaei, M.; Da'i, M.
    By the importance of developing novel drug delivery platforms, the current research work was done to assess the metronidazole (MET) adsorption by an iron -enhanced nanocone (FeCON) along with density functional theory (DFT) calculations regarding the MET@FeCON conjugated complex systems formations. Comparing the results by a pure nanocone (CON) model showed benefits of the iron -enhancement for approaching suitable MET@FeCON conjugated complex systems. A managing role of iron atom was also observed for the formation of complexes, in which the results were in a comparable mode for the formation of strong interactions inside the complexes. Variations of frontier molecular orbitals and their related features leaded to the evaluation of characteristic features and monitoring significant variations from the singular state to the complex state or even among the complexes. In this case, the models were also distinguishable for being monitored among the conjugations formations. As a result, the models were found suitable regarding the developments of drug delivery platforms in both terms of conjugations formations and electronic features detections.