Yazar "Ahmed, H. H." seçeneğine göre listele

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    An enhanced adsorption of paracetamol drug using the iron-encapsulated boron carbide nanocage: DFT outlook
    (Elsevier, 2024) Saadh, M. J.; Abdulraheem, M. N.; Ahmed, H. H.; Mohammed, S. J.; Alwan, M.; Ali, A. Y.; Karimov, D. A.
    By various importance of paracetamol (PMOL) drug adsorption from environmental issues to drug overdose abasement, the current work was done to recognize the capability of an iron-encapsulated boron carbide (FBC) nanocage for working as a suitable adsorbent. Density functional theory (DFT) calculations were performed to stabilize the structures for being analyzed regarding the structural and electronic features. Accordingly, the results indicated a higher strength of formation for the PMOL@FBC complex in comparison with the PMOL@BC complex. Additionally, the variations of molecular orbital features indicated a higher sensitivity of detection of PMOL substance by the assistance of FBC nanocage. As a final remark, this claim the iron-encapsulation yielded an enhanced boron carbide nanocage for better adsorbing the paracetamol drug was affirmed by both of structural and electronic analyses revealing the importance of iron-encapsulation for approaching a better result of PMOL drug adsorption by the assistance of FBC nanocage.
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    Öğe
    Computational assessments of sumanene-hydroxyurea conjugations for proposing a novel drug design and delivery platform
    (Elsevier, 2023) Saadh, M. J.; Mirzaei, M.; Ahmed, H. H.; Taher, W. M.; Alwan, M.; Meliyev, H.; Maaliw III, R. R.
    Sumanene-hydroxyurea (SUM-HYD) conjugations were assessed based on the density functional theory (DFT) computational assessments for proposing a novel drug design and delivery platform. The structural geometry optimizations and electronic molecular orbital features evaluations were done to assess the investigated systems. The results indicated the existence of a semi-cup-like structure for the SUM counterpart, in which the in-side and out-side of the surface structure were participated in interactions with the HYD counterpart to yield the SHi and SHo complexes of SUM-HYD conjugation. The existence of interactions were analyzed and the models were assessed based on the involving interactions and the finally obtained configurations revealed a better suitability of the SHo conjugation in comparison with the SHi conjugation. Additionally, the electronic molecular orbital features indicated a lower hardness for the SHi conjugation even in comparison with the singular HYD substance. Furthermore, the models were recognizable by the SUM sensing functions towards the HYD drug substance. Assessing the impacts of water and ethanol media on the Gibbs free energy of SUM-HYD conjugations indicated the stability of models in both media with a priority of water medium. As a result, the models were stabilized and their features indicated benefits of formations of such SUM-HYD conjugated systems for approaching a novel drug design and delivery platform.