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Estudio computacional de las interacciones moleculares entre el ácido itacónico y compuestos antimaláricos: un paso importante para el diseño racional de sistemas de liberación controlada de fármacos
| dc.contributor.author | Sanchez, L. | spa |
| dc.contributor.author | Rangel, N. | spa |
| dc.contributor.author | Flores, V. | spa |
| dc.contributor.author | Flores, M. | spa |
| dc.contributor.author | Jimenez, F. | spa |
| dc.contributor.author | Márquez, E. | spa |
| dc.contributor.author | Cortes, Eliceo | spa |
| dc.date.accessioned | 2019-09-25T21:37:00Z | |
| dc.date.available | 2019-09-25T21:37:00Z | |
| dc.date.issued | 2019-02-16 | |
| dc.identifier.uri | http://hdl.handle.net/11323/5300 | spa |
| dc.description.abstract | Las interacciones moleculares entre cuatro antimaláricos: cloroquina, primaquina, quinina y amodiaquina, con un dímero del ácido itacónico, fueron estudiadas a través de la teoría del funcional de la densidad usando B3LYP/++6-31G(d,p) y el modelo CPCM para el solvente. Cloroquina, primaquina y quinina presentan interacción apreciable con el dímero del ácido itacónico, con energías de interacción en el rango de -17 hasta -6,7 kcal/mol, de naturaleza exotérmica, a través de un proceso de fisisorción. El valor positivo de la energía de interacción para la amodiaquina sugiere una menor probabilidad de que este sea adsorbido por un dímero de ácido itacónico. Los cálculos NBO y la aplicación de la teoría de perturbación de segundo orden indican transferencia de carga desde los compuestos cloroquina y primaquina. Adicionalmente, los resultados sugieren que las interacciones principales son de naturaleza polar, donde los enlaces de hidrógenos juegan un rol principal. Los resultados encontrados a través del método CPCM indican que los complejos entre el dímero de ácido itacónico con cloroquina y primaquina son bastante estables en disolución acuosa; además presentan valores adecuados de LogP y momento dipolar, indicando alta la interacción con el solvente que permitiría el hinchamiento y la liberación controlada de estos fármacos. | spa |
| dc.description.abstract | The molecular interactions between four widely used antimalaric i.e, chloroquine, primaquine, quinine and amodiaquine, with an itaconic acid dimer as a hydrogel model, have been studied by the mean of the Density Functional Theory calculation in both, vacuum and water environment, using B3LYP/++6-31G(d,p) basis set and PCM model of solvent. Chloroquine, primaquine, and quinine show a suitable interaction with the itaconic acid dimer, with binding energy into the range of -17 to -6.7 kcal/ mol. These values of binding energies suggest the formation of stable and exothermic complexes in the range of physisorption energy. By contrast, the positive value of binding energy for amodiaquine indicates a little chance to be absorbed into the hydrogel polymer. The NBO calculation and the second order perturbation theory indicate a strong charge-transference from chloroquine and primaquine to itaconic acid dimer. In addition, these results suppose the interactions are mainly polar in nature where the hydrogen bond plays a pivotal role in complex stabilization. On the other hand, the CPCM calculations suggest the chloroquine and primaquine complex are stables, with suitable values of both, LogP and dipole momentum implying the swelling of these complex in water and the eventual drugs controlled-delivery from the polymeric matrix. | spa |
| dc.language.iso | spa | |
| dc.publisher | Afinidad IQS | spa |
| dc.rights.uri | http://creativecommons.org/publicdomain/zero/1.0/ | spa |
| dc.subject | DFT | spa |
| dc.subject | Hidrogel | spa |
| dc.subject | Antimaláricos | spa |
| dc.subject | Liberación controlada de fármacos | spa |
| dc.subject | Energía de interacción | spa |
| dc.subject | Hydrogel | spa |
| dc.subject | Antimalarial | spa |
| dc.subject | Controlled drugs delivery | spa |
| dc.subject | Binding energy | spa |
| dc.title | Estudio computacional de las interacciones moleculares entre el ácido itacónico y compuestos antimaláricos: un paso importante para el diseño racional de sistemas de liberación controlada de fármacos | spa |
| dc.type | Artículo de revista | spa |
| dc.rights.accessrights | info:eu-repo/semantics/openAccess | spa |
| dc.identifier.instname | Corporación Universidad de la Costa | spa |
| dc.identifier.reponame | REDICUC - Repositorio CUC | spa |
| dc.identifier.repourl | https://repositorio.cuc.edu.co/ | spa |
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| dc.title.translated | Computational Study Of Itaconic Acid-Antimalarial Compounds Molecular Interactions: An Important Key For Rational Design Of Controlled Drugs-Delivery Systems | spa |
| dc.title.translated | Estudi computacional de les interaccions moleculars entre l'àcid itacònic i compostos antimalàrics: un pas important per al disseny racional de sistemes d'alliberament controlat de fàrmacs | spa |
| dc.type.coar | http://purl.org/coar/resource_type/c_6501 | spa |
| dc.type.content | Text | spa |
| dc.type.driver | info:eu-repo/semantics/article | spa |
| dc.type.redcol | http://purl.org/redcol/resource_type/ART | spa |
| dc.type.version | info:eu-repo/semantics/acceptedVersion | spa |
| dc.type.coarversion | http://purl.org/coar/version/c_ab4af688f83e57aa | spa |
| dc.rights.coar | http://purl.org/coar/access_right/c_abf2 | spa |
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