Registro completo de metadatos
| Campo DC | Valor | Lengua/Idioma |
|---|---|---|
| dc.provenance | CONICET | - |
| dc.creator | Díaz Compañy, Andres Carlos Daniel | - |
| dc.creator | Juan, Alfredo | - |
| dc.creator | Brizuela, Graciela Petra | - |
| dc.creator | Simonetti, Sandra Isabel | - |
| dc.date | 2018-11-06T17:45:52Z | - |
| dc.date | 2018-11-06T17:45:52Z | - |
| dc.date | 2017-04 | - |
| dc.date | 2018-10-22T18:02:44Z | - |
| dc.date.accessioned | 2019-04-29T15:30:20Z | - |
| dc.date.available | 2019-04-29T15:30:20Z | - |
| dc.date.issued | 2017-04 | - |
| dc.identifier | Díaz Compañy, Andres Carlos Daniel; Juan, Alfredo; Brizuela, Graciela Petra; Simonetti, Sandra Isabel; 5-fluorouracil adsorption on hydrated silica: density functional theory based-study; Springer; Adsorption; 23; 2-3; 4-2017; 321-325 | - |
| dc.identifier | 0929-5607 | - |
| dc.identifier | http://hdl.handle.net/11336/63773 | - |
| dc.identifier | 1572-8757 | - |
| dc.identifier | CONICET Digital | - |
| dc.identifier | CONICET | - |
| dc.identifier.uri | http://rodna.bn.gov.ar:8080/jspui/handle/bnmm/295329 | - |
| dc.description | Hydrated SiO2(111) has been projected as a competent support of an anticancer drug, 5-fluorouracil (5-FU). Theoretical calculations using the Vienna Ab-initio Simulation Package (VASP) were performed to study the drug-silica interactions that control the adsorption of 5-fluorouracil (5-FU) on an hydrated SiO2(111) surface. Only dispersive interactions are presented during the drug adsorption on the hydrophobic surface while cooperation exists between directional H-bonds and dispersion forces on hydrated silica. H-bonds become dominant for the hydrophilic surface driven interactions with important energetic consequences on adsorption. The density of states slightly shifted towards lower energy values showing a stabilization of the electron states of the 5-FU molecule on hydrated silica, and the electronic charge transfer mainly happens on the interface between polar groups of 5-FU and the nearest silanol groups, in agreement with the formation of the H-bonding interactions. The results reveal the remarkable influence of H-bonds in the adsorption mechanism on hydrated silica. | - |
| dc.description | Fil: Díaz Compañy, Andres Carlos Daniel. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas; Argentina | - |
| dc.description | Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina | - |
| dc.description | Fil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina | - |
| dc.description | Fil: Simonetti, Sandra Isabel. Universidad Tecnológica Nacional; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina | - |
| dc.format | application/pdf | - |
| dc.format | application/pdf | - |
| dc.format | application/pdf | - |
| dc.format | application/pdf | - |
| dc.format | application/pdf | - |
| dc.language | eng | - |
| dc.publisher | Springer | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007/s10450-016-9853-2 | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1007/s10450-016-9853-2 | - |
| dc.rights | info:eu-repo/semantics/restrictedAccess | - |
| dc.rights | https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ | - |
| dc.source | reponame:CONICET Digital (CONICET) | - |
| dc.source | instname:Consejo Nacional de Investigaciones Científicas y Técnicas | - |
| dc.source | instacron:CONICET | - |
| dc.source.uri | http://hdl.handle.net/11336/63773 | - |
| dc.subject | 5-FU | - |
| dc.subject | DFT | - |
| dc.subject | DRUG DELIVERY | - |
| dc.subject | HYDRATED SILICA | - |
| dc.title | 5-fluorouracil adsorption on hydrated silica: density functional theory based-study | - |
| dc.type | info:eu-repo/semantics/article | - |
| dc.type | info:eu-repo/semantics/publishedVersion | - |
| dc.type | info:ar-repo/semantics/articulo | - |
| Aparece en las colecciones: | CONICET | |
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