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| Campo DC | Valor | Lengua/Idioma |
|---|---|---|
| dc.provenance | Comisión de Investigaciones Científicas | - |
| dc.contributor | Díaz Compañy, Andrés Carlos Daniel | - |
| dc.contributor | Simonetti, Sandra | - |
| dc.contributor | Pronsato, E. | - |
| dc.contributor | Juan, A. | - |
| dc.creator | Díaz Compañy, Andrés Carlos Daniel | - |
| dc.creator | Simonetti, Sandra | - |
| dc.creator | Pronsato, E. | - |
| dc.creator | Juan, A. | - |
| dc.date | 2015-10-20 | - |
| dc.date.accessioned | 2019-04-29T16:11:22Z | - |
| dc.date.available | 2019-04-29T16:11:22Z | - |
| dc.date.issued | 2015-10-20 | - |
| dc.identifier | http://digital.cic.gba.gob.ar/handle/11746/8190 | - |
| dc.identifier | Recurso Completo | - |
| dc.identifier.uri | http://rodna.bn.gov.ar:8080/jspui/handle/bnmm/311274 | - |
| dc.description | Silica-based mesoporous materials have been recently proposed as an efficient support for the controlled release of a popular anticancer drug, 5-fluorouracil (5-FU). Although the relevance of this topic, the atomistic details about the specific surface-drug interactions and the energy of adsorption are almost unknown. In this work, theoretical calculations using the Vienna Ab-initio Simulation Package (VASP) applying Grimme’s—D2 correction were performed to elucidate the drug–silica interactions and the host properties that control 5-FU drug adsorption on -cristobalite (1 1 1) hydroxylated surface. This study shows that hydrogen bonding, electron exchange, and dispersion forces are mainly involved to perform the 5-FU adsorption onto silica. This phenomenon, revealed by favorable energies, results in optimum four adsorption geometries that can be adopted for 5-FU on the hydroxylated silica surface. Silanols are weakening in response to the molecule approach and establish H-bonds with polar groups of 5-FU drug. The final geometry of 5-FU adopted on hydroxylated silica surface is the results of H-bonding interactions which stabilize and fix the molecule to the surface and dispersion forces which approach it toward silica (1 1 1) plane. The level of hydroxylation of the SiO2 (1 1 1) surface is reflected by the elevated number of hydrogen bonds that play a significant role in the adsorption mechanisms. | - |
| dc.format | application/pdf | - |
| dc.format | 6 p. | - |
| dc.language | eng | - |
| dc.rights | info:eu-repo/semantics/openAccess | - |
| dc.rights | Atribución 4.0 Internacional | - |
| dc.source | reponame:CIC Digital (CICBA) | - |
| dc.source | instname:Comisión de Investigaciones Científicas de la Provincia de Buenos Aires | - |
| dc.source | instacron:CICBA | - |
| dc.source.uri | http://digital.cic.gba.gob.ar/handle/11746/8190 | - |
| dc.source.uri | Recurso Completo | - |
| dc.subject | Ciencias Químicas | - |
| dc.title | Density functional theory based-study of 5-fluorouracil adsorption on Betha-cristobalite (111) hydroxylated surface: the importance of H-bonding interactions | - |
| dc.type | info:eu-repo/semantics/article | - |
| dc.type | info:eu-repo/semantics/submittedVersion | - |
| dc.type | info:ar-repo/semantics/articulo | - |
| Aparece en las colecciones: | Comisión de Investigaciones Científicas de la Prov. de Buenos Aires | |
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