Molecular insights into the sensing function of an oxidized graphene flake for the adsorption of Avigan antiviral drug

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dc.authoridMirzaei, M/0009-0004-4915-9482
dc.authoridYassen Qassem, Laith/0009-0001-1771-3096
dc.authorid, Al-Zahrawi University College/0009-0006-0211-3887
dc.contributor.authorPecho, Renzon Daniel Cosme
dc.contributor.authorHajali, Narjes
dc.contributor.authorTapia-Silguera, Ruben Dario
dc.contributor.authorYassen, Laith
dc.contributor.authorAlwan, Mariem
dc.contributor.authorJawad, Mahmood Jasem
dc.contributor.authorCastro-Cayllahua, Fidel
dc.date.accessioned2025-03-17T12:27:24Z
dc.date.available2025-03-17T12:27:24Z
dc.date.issued2023
dc.departmentTarsus Üniversitesi
dc.description.abstractThe Avigan antiviral drug adsorption by an oxidized form of a graphene flake; so called Ovalene, was investi-gated using density functional theory calculations to provide molecular insights into the sensing functions of targeted drug delivery issues. The features and stabilized models of Ovalene and Avigan and their three inter-acting Avigan@Ovalene complexes were obtained. Inter-molecular and intra-molecular communications were found among the models, in which the intra-molecular communications inside Avigan were observed as a pre-ventive factor for formations of strong complexes. Hence, the complex with a weaker intra-molecular interaction was placed at the highest adsorption strength level and that one with a stronger intra-molecular interaction was placed at the lowest level. Based on the results, Ovalene was found as an expected Avigan drug carrier with suitable recovery time and conductance rate to provide a sensing function. Consequently, Avigan@Ovalene complexes were proposed for further investigations regarding the targeted drug delivery issues.
dc.identifier.doi10.1016/j.comptc.2023.114240
dc.identifier.issn2210-271X
dc.identifier.issn1872-7999
dc.identifier.scopus2-s2.0-85165561863
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.comptc.2023.114240
dc.identifier.urihttps://hdl.handle.net/20.500.13099/2211
dc.identifier.volume1227
dc.identifier.wosWOS:001047641900001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofComputational and Theoretical Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250316
dc.subjectDFT
dc.subjectDrug adsorption
dc.subjectGraphene
dc.subjectNanostructure
dc.subjectSensor
dc.subjectSurface modification
dc.titleMolecular insights into the sensing function of an oxidized graphene flake for the adsorption of Avigan antiviral drug
dc.typeArticle

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