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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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    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.
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    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.