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Predicting the Adsorption of Amoxicillin and Ibuprofen on Chitosan and Graphene Oxide Materials: A Density Functional Theory Study

dc.contributor.authorAnchique, Leonardo
dc.contributor.otherJ. Alcázar, Jackson
dc.contributor.otherRamos-Hernandez, Andrea
dc.contributor.otherMéndez-López, Maximiliano
dc.contributor.otherR. Mora, José
dc.contributor.otherRangel, Norma
dc.contributor.otherPaz, José Luis
dc.contributor.otherMárquez, Edgar
dc.date.accessioned2022-12-19T02:43:15Z
dc.date.available2022-12-19T02:43:15Z
dc.date.issued2021-05-13
dc.date.submitted2021-04-21
dc.identifier.citationAnchique L, Alcázar JJ, Ramos-Hernandez A, Méndez-López M, Mora JR, Rangel N, Paz JL, Márquez E. Predicting the Adsorption of Amoxicillin and Ibuprofen on Chitosan and Graphene Oxide Materials: A Density Functional Theory Study. Polymers (Basel). 2021 May 17;13(10):1620. doi: 10.3390/polym13101620. PMID: 34067695; PMCID: PMC8156938.spa
dc.identifier.urihttps://hdl.handle.net/20.500.12834/1146
dc.description.abstractThe occurrence, persistence, and accumulation of antibiotics and non-steroidal antiinflammatory drugs (NSAIDs) represent a new environmental problem due to their harmful effects on human and aquatic life. A suitable absorbent for a particular type of pollutant does not necessarily absorb other types of compounds, so knowing the compatibility between a particular pollutant and a potential absorbent before experimentation seems to be fundamental. In this work, the molecular interactions between some pharmaceuticals (amoxicillin, ibuprofen, and tetracycline derivatives) with two potential absorbers, chitosan and graphene oxide models (pyrene, GO-1, and coronene, GO-2), were studied using the ωB97X-D/6-311G(2d,p) level of theory. The energetic interaction order found was amoxicillin/chitosan > amoxicillin/GO-1 > amoxicillin/GO-2 > ibuprofen/chitosan > ibuprofen/GO-2 > ibuprofen/GO-1, the negative sign for the interaction energy in all complex formations confirms good compatibility, while the size of Eint between 24–34 kcal/mol indicates physisorption processes. Moreover, the free energies of complex formation were negative, confirming the spontaneity of the processes. The larger interaction of amoxicillin Gos, compared to ibuprofen Gos, is consistent with previously reported experimental results, demonstrating the exceptional predictability of these methods. The second-order perturbation theory analysis shows that the amoxicillin complexes are mainly driven by hydrogen bonds, while van der Waals interactions with chitosan and hydrophobic interactions with graphene oxides are modelled for the ibuprofen complexes. Energy decomposition analysis (EDA) shows that electrostatic energy is a major contributor to the stabilization energy in all cases. The results obtained in this work promote the use of graphene oxides and chitosan as potential adsorbents for the removal of these emerging pollutants from water.spa
dc.format.mimetypeapplication/pdfspa
dc.language.isoengspa
dc.rights.urihttp://creativecommons.org/licenses/by-nc/4.0/*
dc.sourcepolymersspa
dc.titlePredicting the Adsorption of Amoxicillin and Ibuprofen on Chitosan and Graphene Oxide Materials: A Density Functional Theory Studyspa
dc.title.alternativePredicting the Adsorption of Amoxicillin and Ibuprofen on Chitosan and Graphene Oxide Materials: A Density Functional Theory Studyspa
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dc.audiencePúblico generalspa
dc.identifier.doi10.3390/polym13101620
dc.identifier.instnameUniversidad del Atlánticospa
dc.identifier.reponameRepositorio Universidad del Atlánticospa
dc.rights.ccAttribution-NonCommercial 4.0 International*
dc.subject.keywordsemergent pollutants; pharmaceuticals; absorption; density functional theory; natural bond orbitalspa
dc.type.driverinfo:eu-repo/semantics/articlespa
dc.type.hasVersioninfo:eu-repo/semantics/publishedVersionspa
dc.type.spaArtículospa
dc.publisher.placeBarranquillaspa
dc.rights.accessRightsinfo:eu-repo/semantics/openAccessspa
dc.publisher.disciplineQuímicaspa
dc.publisher.sedeSede Nortespa


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