ArticlePolymers2021
Predicting the Adsorption of Amoxicillin and Ibuprofen on Chitosan and Graphene Oxide Materials: A Density Functional Theory Study.
Article in Polymers, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Versatile Graphene Oxide and Its Organo-Modified Analogs for the Removal of Pharmaceutical Compounds.Materials (Basel, Switzerland) · 2026Article
- Removal of ciprofloxacin from water by graphene oxide-like carbon nanosheets derived from onion peel.Scientific reports · 2025Article
- Review
- Molecular Modeling of Vasodilatory Activity: Unveiling Novel Candidates Through Density Functional Theory, QSAR, and Molecular Dynamics.International journal of molecular sciences · 2024Article
- Influence of β-Cyclodextrin Methylation on Host-Guest Complex Stability: A Theoretical Study of Intra- and Intermolecular Interactions as Well as Host Dimer Formation.Molecules (Basel, Switzerland) · 2023Article
- [Surface-enhanced Raman detection of deoxynivalenol allenol in agricultural products].Se pu = Chinese journal of chromatography · 2022Article
- Green decoration of graphene oxide Nano sheets with gelatin and gum Arabic for targeted delivery of doxorubicin.Biotechnology reports (Amsterdam, Netherlands) · 2022Article
Corrections and comments
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Authors and funding
8 authors.
Funding
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Abstract
The 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 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 E
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Registered trials
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