Propionic acid derivatives confined in mesoporous silica: monomers or dimers? The case of ibuprofen investigated by static and dynamic ab initio simulations

Piane, Massimo Delle; Corno, Marta; Ugliengo, Piero

doi:10.1007/s00214-016-1817-9

Cited by 7 publications

(3 citation statements)

References 49 publications

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“…Ugliengo et al [402] developed a periodic hybrid-DFT model of the hexagonal MCM-41 pores, (Figure 18), with pore diameter~30 Å , walls~10 Å thick, and silanol density~7 OHnm À2 . Such model was used to study the absorption of water, [403] drugs, [404] and dye molecules [405] in MCM-41. Accurate treatment of hydrogen-bond interactions between surface SiÀOH groups and the adsorbates, [402] and inclusion of dispersion [379] allowed for a realistic picture of the encapsulation of the ibuprofen drug.…”

Section: The Inner Surfaces Of Mesoporous Silica Materialsmentioning

confidence: 99%

Supramolecular Organization in Confined Nanospaces

Tabacchi

2018

ChemPhysChem

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Empty spaces are abhorred by nature, which immediately rushes in to fill the void. Humans have learnt pretty well how to make ordered empty nanocontainers, and to get useful products out of them. When such an order is imparted to molecules, new properties may appear, often yielding advanced applications. This review illustrates how the organized void space inherently present in various materials: zeolites, clathrates, mesoporous silica/organosilica, and metal organic frameworks (MOF), for example, can be exploited to create confined, organized, and self-assembled supramolecular structures of low dimensionality. Features of the confining matrices relevant to organization are presented with special focus on molecular-level aspects. Selected examples of confined supramolecular assemblies - from small molecules to quantum dots or luminescent species - are aimed to show the complexity and potential of this approach. Natural confinement (minerals) and hyperconfinement (high pressure) provide further opportunities to understand and master the atomistic-level interactions governing supramolecular organization under nanospace restrictions.

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Section: The Inner Surfaces Of Mesoporous Silica Materialsmentioning

confidence: 99%

Supramolecular Organization in Confined Nanospaces

Tabacchi

2018

ChemPhysChem

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“…It is interesting to mention that ab initio molecular dynamics simulations for ibuprofen confined in silica matrix 36 have also revealed that hydrogen bonds between drug and silica are continuously forming, breaking and reforming during simulations.…”

Section: Resultsmentioning

confidence: 99%

Molecular Dynamics Simulations of Nimodipine Confined in an Ordered Mesoporous Silica Matrix

Pajzderska

Wąsicki

2018

J. Phys. Chem. C

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The structural and dynamical properties of crystalline nimodipine and nimodipine confined in mesoporous SBA-15 have been studied by means of molecular dynamics simulations. As those have been motivated by nuclear magnetic resonance measurements the percentage of filling of the silica matrix was chosen to be comparable with the experimental value; i.e., only about 25% of the silica surface was covered by nimodipine. We find that nimodipine molecules connect to the silica surface by different types of hydrogen bonds, which are formed, broken and rebuilt continuously during the simulation. These interactions inhibit translational diffusion of nimodipine, but not the reorientational dynamics. Direct comparison of spin−lattice relaxation times T 1 extracted from the simulations with experimental ones shows a very good agreement for both systems. MD simulations indicate that the NMR data for the crystal can be perfectly explained in terms of the rotation of the five methyl groups present in the nimodipine molecule, while when confined in the silica matrix the molecules of nimodipine present additional degrees of reorientational freedom and that they must be taken into account in order to reproduce the NMR signal.

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“…In summary, our findings on interactions of EG- d 4 with APTES-decorated SBA-15 will help in the future to better understand the role of confinement in drug delivery systems as well as to understand heterogeneously catalyzed reactions in green solvents. Moreover, they can serve as an experimental database for molecular dynamics simulations of confined EG.…”

Section: Discussionmentioning

confidence: 99%

Influence of APTES-Decorated Mesoporous Silica on the Dynamics of Ethylene Glycol Molecules─Insights from Variable Temperature ²H Solid-State NMR

Haro Mares,

Brodrecht,

Wissel

et al. 2023

J. Phys. Chem. C

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Propionic acid derivatives confined in mesoporous silica: monomers or dimers? The case of ibuprofen investigated by static and dynamic ab initio simulations

Cited by 7 publications

References 49 publications

Supramolecular Organization in Confined Nanospaces

Supramolecular Organization in Confined Nanospaces

Molecular Dynamics Simulations of Nimodipine Confined in an Ordered Mesoporous Silica Matrix

Influence of APTES-Decorated Mesoporous Silica on the Dynamics of Ethylene Glycol Molecules─Insights from Variable Temperature ²H Solid-State NMR

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Propionic acid derivatives confined in mesoporous silica: monomers or dimers? The case of ibuprofen investigated by static and dynamic ab initio simulations

Cited by 7 publications

References 49 publications

Supramolecular Organization in Confined Nanospaces

Supramolecular Organization in Confined Nanospaces

Molecular Dynamics Simulations of Nimodipine Confined in an Ordered Mesoporous Silica Matrix

Influence of APTES-Decorated Mesoporous Silica on the Dynamics of Ethylene Glycol Molecules─Insights from Variable Temperature 2H Solid-State NMR

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Influence of APTES-Decorated Mesoporous Silica on the Dynamics of Ethylene Glycol Molecules─Insights from Variable Temperature ²H Solid-State NMR