Department of Medicinal Chemistry, School of Pharmacy, Mashhad University of Medical Sciences , Mashhad , Iran.
Biotechnology Research Center, Pharmaceutical Technology Institute, Mashhad University of Medical Sciences , Mashhad , Iran.
J Biomol Struct Dyn. 2019 Oct;37(16):4215-4221. doi: 10.1080/07391102.2018.1541762. Epub 2019 Jan 10.
Formulating a hydrophobic drug that is water-soluble is a pharmaceutical challenge. One way is to incorporate the drug in an amphiphilic micelle composed from an aggregation of block copolymers. Design of a good nano-micelle requires many trial-and-error attempts. In this article, we developed a computational model based on a coarse-grained molecular dynamic (MD) simulation and correlated outputs with previous studies. A good correlation shows that this model reliably simulates poly-lactic acid-poly-ethylene glycol (PLA-PEG) and poly-caprolactone (PCL)-PEG aggregation in water with and without the presence of doxorubicin. Communicated by Ramaswamy H. Sarma.
将疏水性药物制成水溶性药物是一项制药挑战。一种方法是将药物包裹在由嵌段共聚物聚集而成的两亲性胶束中。设计良好的纳米胶束需要多次反复尝试。在本文中，我们开发了一种基于粗粒化分子动力学（MD）模拟的计算模型，并将输出结果与先前的研究进行了关联。良好的相关性表明，该模型能够可靠地模拟聚乳酸-聚乙二醇（PLA-PEG）和聚己内酯（PCL）-PEG 在水以及有无阿霉素存在的情况下的聚集。由 Ramaswamy H. Sarma 传达。
