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

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dc.contributor.authorAnchique, Leonardo
dc.contributor.authorAlcazar, Jackson J.
dc.contributor.authorRamos-Hernandez, Andrea
dc.contributor.authorMendez-Lopez, Maximiliano
dc.contributor.authorMora, Jose R.
dc.contributor.authorRangel, Norma
dc.contributor.authorLuis Paz, Jose
dc.contributor.authorMarquez, Edgar
dc.date.accessioned2025-01-20T22:21:12Z
dc.date.available2025-01-20T22:21:12Z
dc.date.issued2021
dc.description.abstractThe occurrence, persistence, and accumulation of antibiotics and non-steroidal anti-inflammatory 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 omega B97X-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 E-int 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.
dc.fuente.origenWOS
dc.identifier.doi10.3390/polym13101620
dc.identifier.eissn2073-4360
dc.identifier.urihttps://doi.org/10.3390/polym13101620
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/94644
dc.identifier.wosidWOS:000655143000001
dc.issue.numero10
dc.language.isoen
dc.revistaPolymers
dc.rightsacceso restringido
dc.subjectemergent pollutants
dc.subjectpharmaceuticals
dc.subjectabsorption
dc.subjectdensity functional theory
dc.subjectnatural bond orbital
dc.subject.ods06 Clean Water and Sanitation
dc.subject.ods03 Good Health and Well-being
dc.subject.odspa06 Agua limpia y saneamiento
dc.subject.odspa03 Salud y bienestar
dc.titlePredicting the Adsorption of Amoxicillin and Ibuprofen on Chitosan and Graphene Oxide Materials: A Density Functional Theory Study
dc.typeartículo
dc.volumen13
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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