A. Mickiewicz University, Faculty of Physics, Uniwersytetu Poznanskiego 2, Poznan, Poland.
Institute Laue Langevin, 71 Avenue des Martyrs, Grenoble, France.
J Pharm Sci. 2023 Sep;112(9):2444-2452. doi: 10.1016/j.xphs.2023.03.013. Epub 2023 Mar 24.
Amorphous solid dispersions (ASDs) are one of the promising strategies to improve the solubility and dissolution rate of poorly soluble compounds. In this study, Molecular Dynamics simulations were used to investigate the interactions between three selected stilbenoids with important biological activity (resveratrol, pinostilbene and pterostilbene) and poly(vinylpyrrolidone). The analysis of the pair distribution functions and hydrogen bond distributions reveals a significant weakening of the hydrogen bond network of the stilbenoids in ASDs compared to the pure (no polymer) amorphous systems. This is accompanied by an increase in the mobility of the stilbenoid molecules in the ASDs, both in the translational dynamics determined from the molecular mean square displacements, and in the molecular reorientations followed by analysing several torsional distributions.
无定形固体分散体（ASD）是提高难溶性化合物溶解度和溶解速率的一种很有前途的策略。在这项研究中，使用分子动力学模拟研究了三种具有重要生物活性的芪类化合物（白藜芦醇、紫檀芪和 pterostilbene）与聚维酮之间的相互作用。对配对分布函数和氢键分布的分析表明，与纯（无聚合物）无定形体系相比，ASD 中芪类化合物的氢键网络显著减弱。这伴随着 ASD 中芪类化合物分子的流动性增加，这可以从分子均方位移确定的平移动力学以及通过分析几个扭转分布来跟踪分子重排得到证实。
