Sensing functions of oxidized forms of carbon, silicon, and silicon-carbon nanocages towards the amantadine drug: DFT assessments -2

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dc.authoridAbdullaev, Sherzod/0000-0002-2454-6708
dc.authoridMirzaei, M/0009-0004-4915-9482
dc.authoridFALCON ROQUE, JESUS MARINO/0000-0002-1750-1923
dc.contributor.authorSaadh, M. J.
dc.contributor.authorAbdullaev, S. Shukhratovich
dc.contributor.authorFalcon-Roque, J. M.
dc.contributor.authorCosme-Pecho, R. D.
dc.contributor.authorCastillo-Acobo, R. Y.
dc.contributor.authorObaid, M.
dc.contributor.authorMohany, M.
dc.date.accessioned2025-03-17T12:27:20Z
dc.date.available2025-03-17T12:27:20Z
dc.date.issued2023
dc.departmentTarsus Üniversitesi
dc.description.abstractThe current work was done to assess the sensing functions of oxidized forms of carbon (OC), silicon (OSi), and silicon-carbon (OSiC) nanocages towards the amantadine (AMN) drug substance regarding the importance of providing further insights into the nano-based drug diagnosis and delivery. AMN is a known drug for its significant activity against the influenza infections and Parkinson's disease. The required features of this work were evaluated using density functional theory (DFT) calculations to for analyze the terms of recovery time and conductance rate. The formation of bimolecular AMN@nanocage complex models were confirmed though the existence of non-covalent physical interactions with the highest total strength for the AMN@OSi complex model in comparison with the AMN@OSiC and AMN@OC complex models. Indeed, the OSi model showed a significant role for participating in interactions with the AMN substance with the longest recovery time. Subsequently, the evaluated electronic features indicated measurable situations of frontier molecular orbitals for approaching the conductance rate issue, in which the AMN@OSiC complex was recorded with the highest conductance rate changes among the complex models. As a consequence, the investigated AMN@nanocage complex models were found suitable based on the features of recovery time and conductance rate to be involved in further investigations of smart and targeted drug delivery processes.
dc.description.sponsorshipKing Saud University, Riyadh, Saudi Arabia [RSPD2023R758]
dc.description.sponsorshipData availability Data will be made available on request. Acknowledgments The authors extend their appreciation to the Researchers Supporting Project (RSPD2023R758) , King Saud University, Riyadh, Saudi Arabia.
dc.identifier.doi10.1016/j.diamond.2023.110137
dc.identifier.issn0925-9635
dc.identifier.issn1879-0062
dc.identifier.scopus2-s2.0-85163866641
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.diamond.2023.110137
dc.identifier.urihttps://hdl.handle.net/20.500.13099/2202
dc.identifier.volume137
dc.identifier.wosWOS:001025292600001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Science Sa
dc.relation.ispartofDiamond and Related Materials
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250316
dc.subjectAdsorption
dc.subjectAmantadine
dc.subjectDrug delivery
dc.subjectInteraction
dc.subjectNanocage
dc.subjectSensor
dc.titleSensing functions of oxidized forms of carbon, silicon, and silicon-carbon nanocages towards the amantadine drug: DFT assessments -2
dc.typeArticle

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