dc.creatorSimonetti, Sandra Isabel
dc.creatorDíaz Compañy, Andres Carlos Daniel
dc.creatorBrizuela, Graciela Petra
dc.creatorJuan, Alfredo
dc.date.accessioned2018-10-10T21:07:08Z
dc.date.accessioned2018-11-06T13:39:00Z
dc.date.available2018-10-10T21:07:08Z
dc.date.available2018-11-06T13:39:00Z
dc.date.created2018-10-10T21:07:08Z
dc.date.issued2016-12
dc.identifierSimonetti, Sandra Isabel; Díaz Compañy, Andres Carlos Daniel; Brizuela, Graciela Petra; Juan, Alfredo; β-Cristobalite (001) surface as 4-formaminoantipyrine adsorbent: First principle study of the effect on adsorption of surface modification; Elsevier Science; Colloids and Surfaces B: Biointerfaces; 148; 12-2016; 287-292
dc.identifier0927-7765
dc.identifierhttp://hdl.handle.net/11336/62153
dc.identifierCONICET Digital
dc.identifierCONICET
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1877765
dc.description.abstractSilica based materials find applications as excipients and particularly as drug delivery agents for pharmaceutical drugs. Their performance can be crucially affected by surface treatments, as it can modify the adsorption (and release) of these formulations. The role of surface modification on the features of 4-formaminoantipyrine (FAA) adsorbed on β-cristobalite (001) surface is studied by means of simulations based on the Density Functional Theory (DFT). Starting from the results of FAA in interaction with a dehydroxylated surface; a fully hydroxylated surface and a functionalized surface with benzalkonium chloride (BC) surfactant have been added to study the configurational landscape. Calculations suggest that the trend for FAA preferential adsorption on silica surfaces is: dehydroxylated > hydroxylated > BC-functionalized. The potential for hydrogen bonding causes the main contribution to the bonding while dispersion forces present an additional contribution independently of whether the drug is hydrogen-bonded or BC-bonded to the surface. Adsorption takes mainly place through nitrogen atoms in the heterocyclic ring, the carbonyl and amine functional groups. Associated mode's shifts and concurrent changes in bond length are also observed showing accordance between electronic and geometrical structure results. BC surfactant reduces the number of formed H-bonds and lowers the attractive molecule-surface interaction being it useful to prevent particle agglomeration and could favor drug release in therapies that requires faster but controlled delivery.
dc.languageeng
dc.publisherElsevier Science
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1016/j.colsurfb.2016.09.006
dc.relationinfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0927776516306488
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.rightsinfo:eu-repo/semantics/restrictedAccess
dc.subjectADSORPTION
dc.subjectDFT
dc.subjectDISPERSION FORCE
dc.subjectFAA
dc.subjectFUNCTIONALIZATION
dc.subjectH-BOND
dc.subjectSILICA
dc.titleβ-Cristobalite (001) surface as 4-formaminoantipyrine adsorbent: First principle study of the effect on adsorption of surface modification
dc.typeArtículos de revistas
dc.typeArtículos de revistas
dc.typeArtículos de revistas


Este ítem pertenece a la siguiente institución