Xavier Davoy, Julien Devémy, Pierre Fayon, Philip Chennell, Mehdi Sahihi, Sébastien Garruchet, Alain Dequidt, Patrice Hauret, Patrice Malfreyt
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Drug Delivery Mechanisms of Poly(glycerol sebacate): An In-Depth Study of the Energetics at the Molecular Scale.
Molecular simulations were carried out to investigate the mechanisms of drug delivery from poly(glycerol sebacate) (PGS). We simulated a number of key stages, from the encapsulation of the active pharmaceutical ingredients (API) in bulk PGS to their release into the water phase through the adsorption processes on the PGS surface. Caffeine, paracetamol, and ibuprofen were the studied APIs. Each stage of the API release was characterized by the calculation of a free energy property related to absorption, adsorption, or association. The free energy of absorption showed that the PGS material is able to accommodate APIs of different polarities and hydration properties due to the presence of hydrophobic and hydrophilic regions in the material. The free energy values of adsorption of the APIs on the PGS surface remain favorable, whereas the free energies of binding between APIs and glycerol, sebacic acid, and prepolymer molecules are weaker, thus indicating a possible release of the APIs into water from an energy viewpoint.
期刊介绍:
Molecular Pharmaceutics publishes the results of original research that contributes significantly to the molecular mechanistic understanding of drug delivery and drug delivery systems. The journal encourages contributions describing research at the interface of drug discovery and drug development.
Scientific areas within the scope of the journal include physical and pharmaceutical chemistry, biochemistry and biophysics, molecular and cellular biology, and polymer and materials science as they relate to drug and drug delivery system efficacy. Mechanistic Drug Delivery and Drug Targeting research on modulating activity and efficacy of a drug or drug product is within the scope of Molecular Pharmaceutics. Theoretical and experimental peer-reviewed research articles, communications, reviews, and perspectives are welcomed.