首页> 外文期刊>International Journal of Pharmaceutics >Molecular modeling of gel nanoparticles with cyclosporine A for oral drug delivery.
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Molecular modeling of gel nanoparticles with cyclosporine A for oral drug delivery.

机译:用于口服药物递送的具有环孢菌素A的凝胶纳米颗粒的分子建模。

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Structure and behavior of amphiphilogel nanoparticles as a drug carriers for cyclosporine A (CsA) have been studied by the molecular modeling using empirical force field. Five atomistic models of a gel-based emulsions (GEM) with various gel compositions have been investigated in order to find a system most similar to a sixth atomistic model of self-microemulsifying drug delivery system (SMEDDS) taken as an exemplar of CsA delivery system. Structural parameters and energy characteristics (i.e. non-bond interaction energy between CsA and whole remaining components of a gel nanoparticle, CsA/gel nanoparticle intermolecular non-bond interaction energy, CsA-gel molecule pair interaction energy, volume fraction, concentration profiles and number of pervaded water molecules) of these six models in a waterless form and in a water containing form have been studied in dependence on the composition. The Flory-Huggins theory as implemented in the Accelrys Materials Studio 4.2 modeling environment was used to study the pair interactions of cyclosporine A with various types of surfactants. Structural parameters and energy characteristics of all systems have been compared and one composition was selected as a very promising for further experimental study.
机译:通过使用经验力场的分子模型研究了作为环孢菌素A(CsA)药物载体的两性霉素纳米颗粒的结构和行为。为了找到与自微乳化药物输送系统(SMEDDS)的第六个原子模型最相似的系统,该系统已研究了具有各种凝胶成分的五个基于凝胶的乳剂(GEM)的原子模型。 。结构参数和能量特征(即,CsA与凝胶纳米颗粒的其余全部组分之间的非键相互作用能,CsA /凝胶纳米颗粒的分子间非键相互作用能,CsA-凝胶分子对相互作用能,体积分数,浓度分布和数量)已经根据组成对这六个模型的无水形式和含水形式的渗透水分子进行了研究。在Accelrys Materials Studio 4.2建模环境中实施的Flory-Huggins理论用于研究环孢霉素A与各种类型的表面活性剂的成对相互作用。比较了所有系统的结构参数和能量特性,并选择了一种成分作为进一步的实验研究很有希望。

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