Assessing the structural and electronic features of C24, B12C12 and Al12C12 fullerenes for the adsorption of methimazole to develop potential drug delivery systems

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dc.authoridEce, Abdulilah/0000-0002-3087-5145
dc.contributor.authorEce, A.
dc.contributor.authorMirzaei, M.
dc.contributor.authorGhnim, Z. S.
dc.contributor.authorAl-Hussainy, A. F.
dc.contributor.authorWabdan, A. K.
dc.contributor.authorSaadh, M. J.
dc.contributor.authorMohany, M.
dc.date.accessioned2025-03-17T12:27:24Z
dc.date.available2025-03-17T12:27:24Z
dc.date.issued2024
dc.departmentTarsus Üniversitesi
dc.description.abstractThe methimazole (MZOL) adsorption by each of representative C-24, B12C12, and Al12C12 fullerenes was investigated based on density functional theory (DFT) calculations in an attempt for developing drug delivery systems. The quantum chemical calculations suggested successful formations of MZOL & mldr;C-24, MZOL & mldr;B12C12, and MZOL & mldr;Al12C12 complexes. However, the MZOL drug substance was decomposed in the MZOL & mldr;C-24 system by shifting one hydrogen atom to the fullerene side whereas the original MZOL structure was remained unchanged in the MZOL & mldr;B12C12 and MZOL & mldr;Al12C12 complexes; the MZOL & mldr;B12C12 was the most stable system even in the water and 1-octanol phases. For the formation of complexes, the sulfur atom of MZOL had the significant role in the interactions and a complementary interaction assisted it. By the electronic molecular orbital features, the studied complexes were distinguishable and the role of fullerene was dominant for managing the whole complex system. These results might be used for a fullerene-based nano-carrier drug delivery system.
dc.description.sponsorshipKing Saud University, Riyadh, Saudi Arabia [RSPD2024R758]
dc.description.sponsorshipThe authors extend their appreciation to the Researchers Supporting Project (RSPD2024R758) , King Saud University, Riyadh, Saudi Arabia.
dc.identifier.doi10.1016/j.comptc.2024.114884
dc.identifier.issn2210-271X
dc.identifier.issn1872-7999
dc.identifier.scopus2-s2.0-85204526952
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.comptc.2024.114884
dc.identifier.urihttps://hdl.handle.net/20.500.13099/2207
dc.identifier.volume1241
dc.identifier.wosWOS:001324354200001
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.subjectControllable drug delivery
dc.subjectDFT
dc.subjectInteraction
dc.subjectMolecular adsorption
dc.subjectNano-carrier
dc.titleAssessing the structural and electronic features of C24, B12C12 and Al12C12 fullerenes for the adsorption of methimazole to develop potential drug delivery systems
dc.typeArticle

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