A Comparative Density Functional Theory Study of BMSF-BENZ Chemisorption on Zn12O12, Al12P12 Nanocages

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dc.authoridAl-SAWAFF, ZAID/0000-0001-8789-4905
dc.authoridSENTURK DALGIC, SERAP/0000-0003-2541-9214
dc.authorwosidAl-SAWAFF, ZAID/G-7867-2019
dc.contributor.authorAl-Sawaff, Zaid H.
dc.contributor.authorDalgic, Serap Senturk
dc.contributor.authorNajim, Zaheda A.
dc.contributor.authorOthman, Shatha S.
dc.contributor.authorKandemirli, Fatma
dc.date.accessioned2024-06-12T10:59:53Z
dc.date.available2024-06-12T10:59:53Z
dc.date.issued2022
dc.departmentTrakya Üniversitesien_US
dc.description.abstractThe present study aims to investigate the potential and capability of Zinc-Oxide nanocage and aluminum phosphide nanocage to detect and adsorb ((4-Bromo-7-methoxy-1-(2-methoxyethyl)-5-{[3-(methylsulfonyl) phenyl]methyl}-2-[4-(propane-2-))yl) phenyl]-1H-1,3-benzothiazole) molecular. For this purpose, we selected seven stable locations for BMSF-BENZ to be adsorbed on the surface of these nanocages. All considered configurations are optimized using DFT theory at the 6-31G** basis set and B3LYP level of theory. Then from optimized structures, the Quantum theory of atom in the molecule (QTAIM), Reduced density gradient (RDG) Analysis, and Molecular Orbital Analysis (MO) were performed. The results showed that the reaction of BMSF-BENZ with the nanocages was highly exothermic, indicating the high chemical adsorption of the new complexes. The adsorption energies on the ZnO nanocage were higher than those of AlP for all the investigated active atoms in the drug complex, where the adsorption energies were (-28.20, -37.86, -27.36, -23.59, -30.30, -42.55, and -32.49) Kcal/mol, and (-17.03, -28.30, -15.45, -16.70, -18.22, -18.35, and -18.64) Kcal/mol for ZnO and Al-P nanocages respectively. Topology analyses such as QTAIM and NCl/RDG indicate that the interactions between the BMSF-BENZ drug and the surface of the ZnO nanocage are more substantial than those of the AlP nanocage. The results of the obtained charge, the total density of states (TDOS), and molecular orbital-boundary analysis confirm a characteristic orbital hybridization upon adsorption of BMSF-BENZ, indicating the potential application of AlP as a biochemical adsorbent for BMSF-BENZ. Nevertheless, ZnO nanocage could be a candidate for drug delivery applications.en_US
dc.identifier.doi10.15330/pcss.23.1.120-133
dc.identifier.endpage133en_US
dc.identifier.issn1729-4428
dc.identifier.issn2309-8589
dc.identifier.issue1en_US
dc.identifier.scopus2-s2.0-85129680630en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.startpage120en_US
dc.identifier.urihttps://doi.org/10.15330/pcss.23.1.120-133
dc.identifier.urihttps://hdl.handle.net/20.500.14551/20595
dc.identifier.volume23en_US
dc.identifier.wosWOS:000782647600017en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherVasyl Stefanyk Precarpathian Natl Univen_US
dc.relation.ispartofPhysics And Chemistry Of Solid Stateen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectDrug Adsorptionen_US
dc.subjectBMSF-BENZen_US
dc.subjectNanocagesen_US
dc.subjectDrug Delivery Systemen_US
dc.subjectDensity Functional Theoryen_US
dc.subjectThermodynamic Propertiesen_US
dc.subjectElectron-Densityen_US
dc.subjectLiquid-Crystalsen_US
dc.subjectNano-Cageen_US
dc.subjectDften_US
dc.subjectFullereneen_US
dc.subjectNanoparticlesen_US
dc.subjectAbsorptionen_US
dc.subjectSo2en_US
dc.subjectAdsorptionen_US
dc.subjectAdsorbenten_US
dc.titleA Comparative Density Functional Theory Study of BMSF-BENZ Chemisorption on Zn12O12, Al12P12 Nanocagesen_US
dc.typeArticleen_US

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