Yazar "Hsu, C. Y." seçeneğine göre listele

Listeleniyor 1 - 6 / 6
  • [ X ]
    Öğe
    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.
  • [ X ]
    Öğe
    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.
  • [ X ]
    Öğe
    Assessments of carbon and boron nitride graphdiyne nanosheets for exploring the amphetamine drug adsorbents/sensors along with density functional theory
    (Elsevier, 2023) Saadh, M. J.; Mohealdeen, S. M.; Hsu, C. Y.; Jumanazarov, U. A.; Maaliw III, R. R.; Mirzaei, M.; Da'i, M.
    By the importance of developing detection materials and devices, the current work was done to provide molecular insights into the exploration of amphetamine (AMP) adsorbents/sensors through the density functional theory (DFT) assessments of carbon (g-C) and boron nitride (g-BN) graphdiyne nanosheets. Since AMP could be very harmful in an overdose level, then its careful detection is very important for employing the appropriate emergency cares and activities. The optimization calculations were performed to stabilize the structures of singular models and their corresponding AMP@g-C and AMP@g-BN complex, in which a higher strength was found for the formation AMP@g-C complex. Bothe complexes were stable enough to be recognized based on their formations and also by monitoring the variations of frontier molecular orbital features. The results indicated that the formation of AMP@g-BN complex could be used for an immediately detection whereas the formations of AMP@g-C complex could be used for a timely detection. Both complexes were found reusable based on the formation of non-covalent interactions between the substances, in which the stabilities and molecular orbitals features proposed both of g-C and g-BN nanosheets as suitable adsorbent/sensor materials of AMP substance for developing novel detection materials and devices.
  • [ X ]
    Öğe
    Density functional theory analyses of pyrazinamide adsorption by the assistance of iron-decorated metallofullerenes for assessing the drug delivery insights
    (Elsevier, 2024) Saadh, M. J.; Hsu, C. Y.; Shaker, R. N.; Qassem, H. M. A.; Al-Shami, K. R.; Bahair, H.; Abdulwahab, H. M. H.
    The adsorption of pyrazinamide (PZA) drug by the assistance of FeC20, 20 , FeC19, 19 , and FeC18 18 iron-decorated metallofullerenes were analyzed using density functional theory (DFT) calculations regarding the drug delivery developmental issues. Formations of PZA@FeC20, 20 , PZA@FeC19, 19 , and PZA@FeC18 18 conjugated systems were analyzed by the structural and electronic features. Meaningful adsorption strengths were found for the models with a priority of PZA@FeC20 20 conjugation formation with an exterior iron atom of the metallofullerene. Three configurations were found for each conjugation mainly along with the existence of O...Fe ... Fe and O ... N interactions and a complementary H ... C interaction. Hence, the conjugated systems could show a suitable recovery time for providing the sensing function along with the changes of conductance rate levels. Indeed, the results indicated the formation of observable conjugated systems, in which the conjugations and configurations could be employed regarding a customization towards the drug delivery of PZA antibiotic in a smart mode.
  • [ X ]
    Öğe
    Density functional theory based analyses of beryllium oxide fullerene assisted adsorptions of ammonia, phosphine, and arsine toxic gases towards sensing and removal prospective applications
    (Elsevier, 2024) Hsu, C. Y.; Saadh, M. J.; Taki, A. G.; Mohammed, S. K.; Bahair, H.; Adthab, A. H.; Abduvalieva, D.
    The gas sensing and removal prospective was investigated in the current work to analyze a beryllium oxide (BeO) fullerene for the adsorptions of ammonia (NH3), phosphine (PH3), and arsine (AsH3) toxic gases along with applications density functional theory (DFT) calculations. The optimization of models yielded the formations of interacting BeO-NH3, BeO-PH3, and BeO-AsH3 complexes with the adsorption strengths of -25.96, -8.75, -29.09 kcal/mol, respectively. The models were analyzed further based on the nature of interactions, in which the beryllium atom showed a significant role of the existence of interactions through the formation of direct Be... N, Be...P, and Be...As interactions. Analyses of structural features indicated a priority of formation for the BeOAsH3 complex in comparison with the BeO-NH3 and BeO-PH3 complexes. The evaluated electronic features based on the frontier molecular orbitals and transferred charges also indicated a differential diagnosis of models along with a meaningful sensing activity of BeO for the gas substances. As a consequence, the successful formation of BeO-NH3, BeO-PH3, and BeO-AsH3 complexes and their featured properties were found useful for approaching the sensing and removal prospective applications.
  • [ X ]
    Öğe
    Exploring the naproxen adsorption at the surface of iron-decorated C24 fullerene-like nanocages for providing drug delivery insights along with DFT calculations
    (Elsevier Science Sa, 2024) Hsu, C. Y.; Saadh, M. J.; Ayesh, A. I.; El-Muraikhi, M. D.; Mirzaei, M.; Da'i, M.; Ghotekar, S.
    Due the importance of developing successful drug delivery platforms, the current research work done to assess the iron-decorated C24 fullerene-like nanocages for the adsorption of naproxen (NPX) drug along with density functional theory (DFT) calculations. NPX is among the important non-steroidal anti-inflammatory drugs (NSAIDs), in which its enhancement has been still under development. Accordingly, the focus of this work was on the customization of a carrier model for the NPX drug by investigating the electronic and structural features of interacting conjugated systems. To do this, three iron-decorated nanocages including FeC24, FeC23, and FeC22 models were prepared to assess the adsorption process to yield the NPX@FeC24, NPX@FeC23, and NPX@FeC22 conjugated systems. Different levels of electronic molecular orbital levels and adsorption strengths were achieved regarding the interaction of NPX and iron-decorated nanocages, in which the NPX@FeC22 model was at the highest level of strength and also electronic variations. Accordingly, suitable adsorption and detection of NPX drug were found by the assistance of iron-decorated nanocage models. Especially in the water solvent, the models of conjugations were found still stable by the advantage of iron-decorated conjugated systems. The results of this work could be proposed for further study of NPX drug delivery issues based on the iron-decorated fullerene-like nanocages.