Relationship between surface properties determined by inverse gas chromatography and ibuprofen release from hybrid materials based on fumed silica

Kołodziejek, Joanna; Główka, Eliza; Hyla, Kinga; Voelkel, Adam; Lulek, Janina; Milczewska, Kasylda

doi:10.1016/j.ijpharm.2012.11.010

Cited by 18 publications

(6 citation statements)

References 21 publications

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“…From Figure , right, it can be noticed that drug incorporation causes a CO bathochromic shift of 12 cm –1 with respect to the ibuprofen racemic crystal value. The same shift was recently measured also for ibuprofen interacting with Aerosil R 816 fumed silica . Another very recent work on ibuprofen confined in MCM-41 has found a CO bathochromic shift of 8 cm –1 .…”

Section: Resultssupporting

confidence: 80%

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Large-Scale B3LYP Simulations of Ibuprofen Adsorbed in MCM-41 Mesoporous Silica as Drug Delivery System

et al. 2014

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The atomistic details of the interaction between ibuprofen (one of the most common nonsteroidal anti-inflammatory drugs) and a realistic model of MCM-41 (one of the most studied mesoporous silica materials for drug delivery) were elucidated by quantum mechanical modeling inclusive of London forces. Calculations are based on periodic density functional theory adopting all-electron Gaussian-type basis functions of polarized double-ζ quality and the B3LYP hybrid functional. By docking the drug on different sites of the MCM-41 pore walls, we have sampled different local features of the potential energy surface of the drug–silica system, both for low and high loadings (one and seven drug molecules per unit cell, respectively). For all cases, ibuprofen adsorption in MCM-41 is exothermic (average ΔH = −99 kJ·mol–1) and exergonic (average ΔG = −33 kJ·mol–1), exclusively when London interactions are taken into account due to their dominant role in dictating all features of this system. The comparison between simulated IR and NMR spectra suggests that static disorder of the adsorbed ibuprofen due to surface sites heterogeneity can also be invoked together with the current interpretation based on a dynamic behavior of the adsorbed ibuprofen to interpret the spectral features. Analysis of H-bond patterns exhibited by the drug interacting with the MCM-41 surface silanol (SiOH) groups revealed the importance of cooperativity in the H-bond strength. The present work shows that large-scale all-electron full quantum mechanical simulations employing accurate hybrid functionals can soon become competitive over modeling studies based on molecular mechanics methods, both in terms of superior accuracy and absence of the problematic parametrization, due to organic/inorganic interface

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Section: Resultssupporting

confidence: 80%

“…The same shift was recently measured also for ibuprofen interacting with Aerosil R 816 fumed silica. 54 Another very recent work 16 on ibuprofen confined in MCM-41 has found a CO bathochromic shift of 8 cm −1 .…”

Section: Resultsmentioning

confidence: 95%

Large-Scale B3LYP Simulations of Ibuprofen Adsorbed in MCM-41 Mesoporous Silica as Drug Delivery System

et al. 2014

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“…Also, the biomedical and pharmaceutical researches are showing a growing interest toward that class of materials. Many works suggest the use of those materials in biomedical applications (Vallet-Regi et al, 2011;Shirosaki et al, 2012;Pandey & Mishra, 2013), such as the scaffold for tissue engineering (Russo et al, 2010;Terzaki et al, 2013;De Santis et al, 2013), as biosensors (Lu & Lin, 2011), as coating to improve the biological performance of implants (Catauro et al, 2013a), or as drug delivery systems (Goldberg & Gomez-Orellana, 2003;Catauro et al, 2007aCatauro et al, , 2008Catauro & Bollino, 2012;Chen et al, 2013;Coll et al, 2013;Kolodziejek et al, 2013). The development of that last issue is one of the major objectives of the pharmaceutical research in order to sustain or control the release of active agents.…”

Section: Introductionmentioning

confidence: 99%

Synthesis of zirconia/polyethylene glycol hybrid materials by sol–gel processing and connections between structure and release kinetic of indomethacin

et al. 2013

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Controlled and local drug delivery systems of anti-inflammatory agents are attracting an increasing attention because of their extended therapeutic effect and reduced side effects. In this work, the sol-gel process was used to synthesize zirconia/polyethylene glycol (ZrO2/PEG) hybrid materials containing indomethacin for controlled drug delivery. Different percentages of PEG were introduced in the synthesis to modulate the release kinetic and an exhaustive chemical characterization of all samples was performed to detect the relationship between their structure and release ability. Fourier transform spectroscopy and solid-state NMR show that the Zr-OH groups of the inorganic matrix bond both the ethereal oxygen atoms of the polymer and the carboxylic groups of the drug. X-ray diffraction analysis ascertains the amorphous nature of those materials. Scanning electron microscopy detects the nanostructure and the homogeneous morphology of the synthesized materials. The bioactivity was demonstrated by the formation of a hydroxyapatite layer on the surface of the samples, after soaking in a simulated body fluid. The release kinetics study, performed by HPLC UV-Vis spectroscopy, proves that the release ability depends on PEG and the drug amount and also demonstrates the indomethacin integrity after the synthetic treatment.

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“…The lack of information and the different gaps encountered in this research area guided the objective of our study for accurate determination of the surface properties of graphene and carbon materials, which are required to obtain real guidance for the design and manufacturing of graphene-based biomaterials, medical instruments, structural composites, electronics, and renewable energy devices [ 20 ]. The present work is thus devoted to determination of the thermal surface properties, the London dispersive and polar acid-base surface energies, and the Lewis acid-base parameters of graphene and carbon materials as a function of the temperature by using the IGC technique [ 28 , 29 , 30 , 31 , 32 , 33 , 34 , 35 , 36 , 37 , 38 , 39 , 40 , 41 , 42 , 43 , 44 , 45 , 46 , 47 , 48 , 49 , 50 , 51 , 52 , 53 , 54 , 55 , 56 , 57 , 58 , 59 , 60 , 61 , 62 , 63 , 64 , 65 , 66 , 67 , 68 , 69 , 70 , 71 , 72 , 73 ] at infinite dilution and applyi...…”

Section: Introductionmentioning

confidence: 99%

Thermal Surface Properties, London Dispersive and Polar Surface Energy of Graphene and Carbon Materials Using Inverse Gas Chromatography at Infinite Dilution

Hamieh

2024

Molecules

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The thermal surface properties of graphenes and carbon materials are of crucial importance in the chemistry of materials, chemical engineering, and many industrial processes. Background: The determination of these surface properties is carried out using inverse gas chromatography at infinite dilution, which leads to the retention volume of organic solvents adsorbed on solid surfaces. This experimental and fundamental parameter actually reflects the surface thermodynamic interactions between injected probes and solid substrates. Methods: The London dispersion equation and the Hamieh thermal model are used to quantify the London dispersive and polar surface energy of graphenes and carbon fibers as well their Lewis acid-base constants by introducing the coupling amphoteric constant of materials. Results: The London dispersive and polar acid-base surface energies, the free energy of adsorption, the polar enthalpy and entropy, and the Lewis acid-base constants of graphenes and carbon materials are determined. Conclusions: It is shown that graphene exhibited the highest values of London dispersive surface energy, polar surface energy, and Lewis acid-base constants. The highest characteristics of graphene justify its great potentiality and uses in many industrial applications.

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Relationship between surface properties determined by inverse gas chromatography and ibuprofen release from hybrid materials based on fumed silica

Cited by 18 publications

References 21 publications

Large-Scale B3LYP Simulations of Ibuprofen Adsorbed in MCM-41 Mesoporous Silica as Drug Delivery System

Large-Scale B3LYP Simulations of Ibuprofen Adsorbed in MCM-41 Mesoporous Silica as Drug Delivery System

Synthesis of zirconia/polyethylene glycol hybrid materials by sol–gel processing and connections between structure and release kinetic of indomethacin

Thermal Surface Properties, London Dispersive and Polar Surface Energy of Graphene and Carbon Materials Using Inverse Gas Chromatography at Infinite Dilution

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