On the diffusion of ketoprofen and ibuprofen in water: An experimental and theoretical approach

Mendes, Felisberto S.; Cruz, Carlos E.M.; Nascimento, Rafaela C.; Ramalho, J. P. Prates; Martins, Luís F. G.

doi:10.1016/j.jct.2022.106955

Cited by 6 publications

(3 citation statements)

References 50 publications

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“…Typical values of

for nanoscopic objects are found in the range

m 2 /s. For instance, at 25 °C, one has

m 2 /s for amino acids [ 49 , 50 , 51 , 52 , 53 ], and

m 2 /s for ibuprofen [ 54 ], aspirin [ 55 ], and paracetamol [ 56 ], respectively. The value of

is expected to be dependent on temperature, T .…”

Section: Methodsmentioning

confidence: 99%

Interplay of Hydropathy and Heterogeneous Diffusion in the Molecular Transport within Lamellar Lipid Mesophases

Bosch

Assenza

2023

Pharmaceutics

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Lipid mesophases are being intensively studied as potential candidates for drug-delivery purposes. Extensive experimental characterization has unveiled a wide palette of release features depending on the nature of the host lipids and of the guest molecule, as well as on the environmental conditions. However, only a few simulation works have addressed the matter, which hampers a solid rationalization of the richness of outcomes observed in experiments. Particularly, to date, there are no theoretical works addressing the impact of hydropathy on the transport of a molecule within lipid mesophases, despite the significant fraction of hydrophobic molecules among currently-available drugs. Similarly, the high heterogeneity of water mobility in the nanoscopic channels within lipid mesophases has also been neglected. To fill this gap, we introduce here a minimal model to account for these features in a lamellar geometry, and systematically study the role played by hydropathy and water–mobility heterogeneity by Brownian-dynamics simulations. We unveil a fine interplay between the presence of free-energy barriers, the affinity of the drug for the lipids, and the reduced mobility of water in determining the net molecular transport. More in general, our work is an instance of how multiscale simulations can be fruitfully employed to assist experiments in release systems based on lipid mesophases.

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“…Typical values of

for nanoscopic objects are found in the range

m 2 /s. For instance, at 25 °C, one has

m 2 /s for amino acids [ 49 , 50 , 51 , 52 , 53 ], and

m 2 /s for ibuprofen [ 54 ], aspirin [ 55 ], and paracetamol [ 56 ], respectively. The value of

is expected to be dependent on temperature, T .…”

Section: Methodsmentioning

confidence: 99%

Interplay of Hydropathy and Heterogeneous Diffusion in the Molecular Transport within Lamellar Lipid Mesophases

Bosch

Assenza

2023

Pharmaceutics

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“…Typical values of D wat for nanoscopic objects are found in the range 10 −10 − 10 −9 m 2 /s. For instance, at 25 • C one has D wat = 0.7 − 0.9 • 10 −9 m 2 /s for amino acids [49][50][51][52][53], and D wat = 0.5, 0.7, 0.8 • 10 −9 m 2 /s for ibuprofen [54], aspirin [55] and paracetamol [56], respectively. The value of D wat is expected to be dependent on temperature, T. When small temperature differences are considered (such as estimation of D wat at physiological temperature starting from room-temperature measurements), a simple yet effective approach to estimate the effect of T is to assume a Stokes-Einstein relation…”

Section: Modelmentioning

confidence: 99%

“…Experimental values of D wat and log P were taken from Refs. [42,54,[69][70][71][72][73][74][75][76][77]. 1, and can provide a reference for researchers interested in studying the release of these drugs from lipidic mesophases.…”

mentioning

confidence: 99%

Interplay of Hydropathy and Heterogeneous Diffusion in the Molecular Transport Within Lamellar Lipid Mesophases

Bosch¹,

Assenza²

2022

Preprint

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Lipid mesophases are being intensively studied as potential candidates for drug-delivery purposes. Extensive experimental characterization has unveiled a wide palette of release features depending on the nature of the host lipids and of the guest molecule, as well as on the environmental conditions. However, only few simulation works have addressed the matter, which hampers a solid rationalization of the richness of outcomes observed in experiments. Particularly, to date there are no theoretical works addressing the impact of hydropathy on the transport of a molecule within lipid mesophases, despite the significant fraction of hydrophobic molecules among currently-available drugs. Similarly, the high heterogeneity of water mobility in the nanoscopic channels within lipid mesophases has also been neglected. To fill this gap, we introduce here a minimal model to account for these features in a lamellar geometry, and systematically study the role played by hydropathy and water-mobility heterogeneity by Brownian-dynamics simulations. We unveil a fine interplay between the presence of free-energy barriers, the affinity of the drug for the lipids, and the reduced mobility of water in determining the net molecular transport. More in general, our work is an instance of how multiscale simulations can be fruitfully employed to assist experiments in release systems based on lipid mesophases.

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Preparation of Chladophora‐Based Biochar and Its Adsorption Properties for Antibiotics

Liu,

Shang,

Zhao

et al. 2024

ChemistrySelect

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The biochar prepared by Chladophora (CB) was used to adsorb the ibuprofen and ofloxacin in sewage. SEM showed that CB preserved the natural tubular structure and increased its specific surface area. According to the BET results, the specific surface area of CB was 296.831 m2 g‐1. The adsorption of ibuprofen and ofloxacin on biochar conformed to the pseudo second‐order kinetic model, indicating that their adsorption rate was controlled by the chemical adsorption mechanism. According to the adsorption isotherms study, the adsorption of ibuprofen on CB met the Dubin‐Radushkevich model, while it fitted well with the Freundlich model for ofloxacin adsorption, making their adsorption onto biochar relating to non‐uniform surface and adsorption layer, respectively. The pore filling and electrostatic interaction were considered the main mechanism for the adsorption of pharmaceuticals and personal care products on CB, whereas the π‐π electron donor acceptor (EDA) interaction and hydrogen bond would also partially contribute to the adsorption process.

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On the diffusion of ketoprofen and ibuprofen in water: An experimental and theoretical approach

Cited by 6 publications

References 50 publications

Interplay of Hydropathy and Heterogeneous Diffusion in the Molecular Transport within Lamellar Lipid Mesophases

Interplay of Hydropathy and Heterogeneous Diffusion in the Molecular Transport within Lamellar Lipid Mesophases

Interplay of Hydropathy and Heterogeneous Diffusion in the Molecular Transport Within Lamellar Lipid Mesophases

Preparation of Chladophora‐Based Biochar and Its Adsorption Properties for Antibiotics

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