Computational assessments of sensing functions of an oxygen-decorated silicon carbide nanocage for the adsorption of mesalazine drug

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dc.authoridAkhavan-Sigari, Reza/0000-0001-6118-1704
dc.authoridMirzaei, M/0009-0004-4915-9482
dc.contributor.authorSaadh, M. J.
dc.contributor.authorHarismah, K.
dc.contributor.authorRuiz-Balvin, M. C.
dc.contributor.authorDai, M.
dc.contributor.authorArias-Gonzales, J. L.
dc.contributor.authorCotrina-Aliaga, J. C.
dc.contributor.authorMohany, M.
dc.date.accessioned2025-03-17T12:27:24Z
dc.date.available2025-03-17T12:27:24Z
dc.date.issued2023
dc.departmentTarsus Üniversitesi
dc.description.abstractDensity functional theory (DFT) based computational assessments were done on sensing functions of an oxygendecorated silicon carbide (O-SiC) nanocage particle for the adsorption of mesalazine (MLZ) drug. By the importance of MLZ for medication of inflammation diseases, this work was done to make a possible drug enhancement in the presence of the O-SiC nanocage particle. Interactions of MLZ and O-SiC yielded three complexes; C1, C2, and C3, with a significant role of the carboxyl group of MLZ for making the strongest complex (C2). All complexes were reasonable in strengths by their interaction energies -17.85, -9.47, and -9.21 kcal/ mol for C2, C1, and C3, respectively. Additionally, the molecular orbital electronic features showed variations of the models leading to a distinguishable conductance rate to yield sensing functions. As a consequence, the interacting MLZ@O-SiC models were assessed to approach a successful sensing function for employing in the further drug development processes.
dc.description.sponsorshipKing Saud University, Riyadh, Saudi Arabia [RSPD2023R758]
dc.description.sponsorshipThe authors extend their appreciation to the Researchers Supporting Project (RSPD2023R758) , King Saud University, Riyadh, Saudi Arabia.
dc.identifier.doi10.1016/j.comptc.2023.114125
dc.identifier.issn2210-271X
dc.identifier.issn1872-7999
dc.identifier.scopus2-s2.0-85152679641
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.comptc.2023.114125
dc.identifier.urihttps://hdl.handle.net/20.500.13099/2212
dc.identifier.volume1224
dc.identifier.wosWOS:000986648100001
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.subjectAdsorption
dc.subjectDrug delivery
dc.subjectInteraction
dc.subjectNanostructure
dc.subjectSensor
dc.titleComputational assessments of sensing functions of an oxygen-decorated silicon carbide nanocage for the adsorption of mesalazine drug
dc.typeArticle

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