Adsorption of non-steroidal anti-inflammatory drugs (NSAIDs) on nanographene surface: Density functional theory study

Wazzan, Nuha

doi:10.1016/j.arabjc.2021.103002

Cited by 6 publications

(1 citation statement)

References 39 publications

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“…For this reason, it is necessary to evaluate the affinity of absorbents to specific materials in order to increase the probability of success in the experiment. To achieve this goal, several authors in the last decade have used in silico calculations as a fundamental tool for the prediction and selection of suitable materials for the absorption of specific new pollutants [41][42][43][44][45][46].…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2021

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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 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.

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Section: Introductionmentioning

confidence: 99%

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

et al. 2021

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Advanced adsorbents for ibuprofen removal from aquatic environments: a review

Osman,

Ayati,

Farghali

et al. 2023

Environ Chem Lett

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The presence of pharmaceuticals in ecosystems is a major health issue, calling for advanced methods to clean wastewater before effluents reach rivers. Here, we review advanced adsorption methods to remove ibuprofen, with a focus on ibuprofen occurrence and toxicity, adsorbents, kinetics, and adsorption isotherms. Adsorbents include carbon- and silica-based materials, metal–organic frameworks, clays, polymers, and bioadsorbents. Carbon-based adsorbents allow the highest adsorption of ibuprofen, from 10.8 to 408 mg/g for activated carbon and 2.5–1033 mg/g for biochar. Metal–organic frameworks appear promising due to their high surface areas and tunable properties and morphology. 95% of published reports reveal that adsorption kinetics follow the pseudo-second-order model, indicating that the adsorption is predominantly governed by chemical adsorption. 70% of published reports disclose that the Langmuir model describes the adsorption isotherm, suggesting that adsorption involves monolayer adsorption.

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Insight into the adsorptive removal of ibuprofen using porous carbonaceous materials: A review

et al. 2023

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Adsorption of non-steroidal anti-inflammatory drugs (NSAIDs) on nanographene surface: Density functional theory study

Cited by 6 publications

References 39 publications

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

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

Advanced adsorbents for ibuprofen removal from aquatic environments: a review

Insight into the adsorptive removal of ibuprofen using porous carbonaceous materials: A review

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