Computational assessments of sumanene-hydroxyurea conjugations for proposing a novel drug design and delivery platform

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dc.authoridMaaliw III, Renato Racelis/0000-0002-7310-2708
dc.contributor.authorSaadh, M. J.
dc.contributor.authorMirzaei, M.
dc.contributor.authorAhmed, H. H.
dc.contributor.authorTaher, W. M.
dc.contributor.authorAlwan, M.
dc.contributor.authorMeliyev, H.
dc.contributor.authorMaaliw III, R. R.
dc.date.accessioned2025-03-17T12:27:24Z
dc.date.available2025-03-17T12:27:24Z
dc.date.issued2023
dc.departmentTarsus Üniversitesi
dc.description.abstractSumanene-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.
dc.identifier.doi10.1016/j.chphi.2023.100365
dc.identifier.issn2667-0224
dc.identifier.scopus2-s2.0-85176252638
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.chphi.2023.100365
dc.identifier.urihttps://hdl.handle.net/20.500.13099/2229
dc.identifier.volume7
dc.identifier.wosWOS:001111941400001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofChemical Physics Impact
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WOS_20250316
dc.subjectDensity functional theory
dc.subjectDrug delivery
dc.subjectHydroxyurea
dc.subjectMolecular interaction
dc.subjectSumanene
dc.titleComputational assessments of sumanene-hydroxyurea conjugations for proposing a novel drug design and delivery platform
dc.typeArticle

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