Hydrogen Bonding Principle-Based Molecular Design of a Polymer Excipient and Impacts on Hydrophobic Drug Properties: Molecular Simulation and Experiment,Biomacromolecules

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Hydrogen Bonding Principle-Based Molecular Design of a Polymer Excipient and Impacts on Hydrophobic Drug Properties: Molecular Simulation and Experiment
Biomacromolecules ( IF 5.5 ) Pub Date : 2023-03-03 , DOI: 10.1021/acs.biomac.2c01473
Sidian Zhang ₁ , Tao Wang ₂ , Jiajia Xue ₁ , Haiyan Xu ₂ , Sizhu Wu ₁

Affiliation

Although some commercial excipients for improving the solubility of highly crystalline drugs are widely used, they still cannot cover all types of hydrophobic drugs. In this regard, with phenytoin as the target drug, related molecular structures of polymer excipients were designed. The optimal repeating units of NiPAm and HEAm were screened out through quantum mechanical simulation and Monte Carlo simulation methods, and the copolymerization ratio was also determined. Using molecular dynamics simulation technology, it was confirmed that the dispersibility and intermolecular hydrogen bonds of phenytoin in the designed copolymer were better than those in the commercial PVP materials. At the same time, the designed copolymers and solid dispersions were also prepared during the experiment, and the improvement of their solubility was confirmed, which is in accordance with the simulation predictions. The new ideas and simulation technology may be used for drug modification and development.

中文翻译：

基于氢键原理的聚合物赋形剂分子设计及其对疏水性药物性质的影响：分子模拟和实验

尽管一些用于提高高结晶药物溶解度的商业赋形剂被广泛使用，但它们仍然不能涵盖所有类型的疏水性药物。对此，以苯妥英钠为靶点药物，设计了高分子赋形剂的相关分子结构。通过量子力学模拟和蒙特卡罗模拟方法筛选出NiPAm和HEAm的最佳重复单元，并确定了共聚比。利用分子动力学模拟技术，证实所设计的共聚物中苯妥英的分散性和分子间氢键优于商用PVP材料。同时，在实验过程中还制备了所设计的共聚物和固体分散体，证实了其溶解度的提高，这与模拟预测一致。新的思路和模拟技术可用于药物改造和开发。

更新日期：2023-03-03

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