聚癸二酸甘油的给药机制:分子尺度上能量学的深入研究。

IF 4.5 2区 医学 Q2 MEDICINE, RESEARCH & EXPERIMENTAL
Molecular Pharmaceutics Pub Date : 2025-07-07 Epub Date: 2025-06-18 DOI:10.1021/acs.molpharmaceut.5c00102
Xavier Davoy, Julien Devémy, Pierre Fayon, Philip Chennell, Mehdi Sahihi, Sébastien Garruchet, Alain Dequidt, Patrice Hauret, Patrice Malfreyt
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引用次数: 0

摘要

通过分子模拟研究了聚甘油癸二酸酯(PGS)的给药机制。我们模拟了许多关键阶段,从活性药物成分(API)在散装PGS中的包封到它们通过PGS表面的吸附过程释放到水相。咖啡因、扑热息痛和布洛芬是研究的原料药。API释放的每个阶段都通过计算与吸收、吸附或缔合相关的自由能特性来表征。吸附自由能表明,由于材料中存在疏水和亲水区域,PGS材料能够容纳不同极性和水化性能的原料药。原料药在PGS表面的吸附自由能值仍然是有利的,而原料药与甘油、癸二酸和预聚物分子的结合自由能较弱,因此从能量的角度来看,这表明原料药可能释放到水中。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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.

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来源期刊
Molecular Pharmaceutics
Molecular Pharmaceutics 医学-药学
CiteScore
8.00
自引率
6.10%
发文量
391
审稿时长
2 months
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.
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