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Theoretical study of the adsorption process of antimalarial drugs into acrylamide-base hydrogel model using dft methods: the first approach to the rational design of a controlled drug delivery system

dc.contributor.authorMárquez, Edgarspa
dc.contributor.authorMora, José R.spa
dc.contributor.authorPuello, Esneyderspa
dc.contributor.authorRangel, Normaspa
dc.contributor.authorDe Moya, Aldemarspa
dc.contributor.authorTrilleras, Jorgespa
dc.contributor.authorCortes, Eliceospa
dc.date.accessioned2019-09-25T21:39:31Z
dc.date.available2019-09-25T21:39:31Z
dc.date.issued2019-06-12
dc.identifier.urihttp://hdl.handle.net/11323/5301spa
dc.description.abstractThe interaction between three widely used antimalarial drugs chloroquine, primaquine and amodiaquine with acrylamide dimer and trimer as a hydrogel model, were studied by means of density functional theory calculation in both vacuum and water environments, using the functional wb97xd with 6-31++G(d,p) basis set and polarizable continuum model (C-PCM) of solvent. According to binding energy, around −3.15 to −11.91 kJ/mol, the interaction between antimalarial compounds and hydrogel model are exothermic in nature. The extent of interaction found is primaquine > amodiaquine > chloroquine. The natural bond orbital (NBO) calculation and application of second-order perturbation theory show strong charge transfer between the antimalarial and hydrogel model. In addition, the results suggest these interactions are polar in nature, where hydrogen bonds play a principal role in stabilization of the complex. Comparing with the gas-phase, the complexes in the water environment are also stable, with suitable values of Log P (Partition coefficient), and dipolar momentum. Consequently, these results encourage to test acrylamide hydrogels as antimalarial delivery systems.spa
dc.language.isoeng
dc.publisherMDPIspa
dc.relation.ispartofhttps://www.raco.cat/index.php/afinidad/article/view/359062spa
dc.rights.urihttp://creativecommons.org/publicdomain/zero/1.0/spa
dc.subjectPlasmodium falciparumspa
dc.subjectHydrogen bondspa
dc.subjectHydrogelspa
dc.subjectComputational modelingspa
dc.subjectBinding energyspa
dc.subjectDrug-delivery systemspa
dc.titleTheoretical study of the adsorption process of antimalarial drugs into acrylamide-base hydrogel model using dft methods: the first approach to the rational design of a controlled drug delivery systemspa
dc.typeArtículo de revistaspa
dc.rights.accessrightsinfo:eu-repo/semantics/openAccessspa
dc.identifier.instnameCorporación Universidad de la Costaspa
dc.identifier.reponameREDICUC - Repositorio CUCspa
dc.identifier.repourlhttps://repositorio.cuc.edu.co/spa
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