A DENSITY FUNCTIONAL THEORY (DFT) STUDY ON SILICON DOPED CARBON NANOTUBE Si-CNT AS A CARRIER FOR BMSF-BENZ DRUG USED FOR OSTEOPOROSIS DISEASE

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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.authorKandemirli, Fatma
dc.date.accessioned2024-06-12T10:54:54Z
dc.date.available2024-06-12T10:54:54Z
dc.date.issued2022
dc.departmentTrakya Üniversitesien_US
dc.description.abstractThis study aims to investigate the capability of Silicon-Doped Carbon Nanotube (Si-CNT) to detect and adsorb the BMSF-BENZ ((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 considered different configurations for adsorbing BMSF-BENZ drugs on the surface of the Si-CNT nanotube. All considered configurations are optimized using the density functional theory (DFT) at the 6-31G** basis set and B3LYP-B97D level of theory. Then from optimized structures, for each nanoparticle, we selected seven stable locations for the adsorption of BMSF-BENZ in (Br, N-8, N-9, N-58, O-35, O-41 and S) active atoms on the surface of the selected nanoparticle. The quantum theory of atoms in molecules (QTAIM), reduced density gradient (RDG) analysis, and molecular orbital (MO) analysis were also established. The calculated results indicate that the distance between nanotube and drug from the N8 site is lower than from all other locations sites for all investigated complexes, and adsorption of BMSF-BENZ from the N8 site is more favorable for the Si-CNT nanotube. The adsorption energy, hardness, softness, and fermi energy results reveal that the interaction of BMSF-BENZ with Si-CNT is a promising adsorbent for this drug as Adsorption energy Eads of BMSF-BENZ/Si-CNT complexes are (-13.08,-43.50,-17.90,-31.29,-25.57,-16.56, and-28.05) kcal/mol in the gas phase. As well, the appropriate and spontaneous interaction between the BMSF-BENZ drug and Si-CNT nanoparticle was confirmed by investigating the quantum chemical molecular descriptors and solvation Gibbs free of all atoms.en_US
dc.identifier.doi10.15446/mo.n64.99010
dc.identifier.endpage24en_US
dc.identifier.issn0121-4470
dc.identifier.issue65en_US
dc.identifier.scopus2-s2.0-85133830605en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage1en_US
dc.identifier.urihttps://doi.org/10.15446/mo.n64.99010
dc.identifier.urihttps://hdl.handle.net/20.500.14551/19209
dc.identifier.wosWOS:000830868400001en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherUniv Nacl Colombia, Fac Scien_US
dc.relation.ispartofMomento-Revista De Fisicaen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectBMSF-BENZen_US
dc.subjectDrug Adsorptionen_US
dc.subjectDrug Delivery Systemen_US
dc.subjectDensity Functional Theoryen_US
dc.subjectThermodynamic Propertiesen_US
dc.subjectGasen_US
dc.subjectDeliveryen_US
dc.subjectSensorsen_US
dc.titleA DENSITY FUNCTIONAL THEORY (DFT) STUDY ON SILICON DOPED CARBON NANOTUBE Si-CNT AS A CARRIER FOR BMSF-BENZ DRUG USED FOR OSTEOPOROSIS DISEASEen_US
dc.typeArticleen_US

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