Chen Xuexue, Wang Yaxin, Cheng Zhipeng, Wei Jie, Shi Yifeng, Qian Jun
Key Laboratory of Advanced Polymer Materials of Shanghai, School of Materials Science and Engineering, East China University of Science and Technology, Shanghai 200237, China.
Key Laboratory for Ultrafine Materials of Ministry of Education, School of Materials Science and Engineering, East China University of Science and Technology, Shanghai 200237, China.
ACS Omega. 2020 Apr 16;5(16):9408-9419. doi: 10.1021/acsomega.0c00491. eCollection 2020 Apr 28.
Acrylic pressure-sensitive adhesive (PSA) is widely used in transdermal drug delivery systems, while the diffusion behavior of drug molecules in PSA is of great importance. In this paper, PSAs with different cross-link densities were prepared by adjusting the ratio of cross-linkers. The effects of cross-link density and temperature on the diffusion of drugs in PSA were investigated by Fourier transform infrared attenuated total reflectance and molecular dynamics simulation. The consistency between the experimental and simulation results demonstrated that molecular dynamics simulation could be used to predict the diffusion behavior of drugs in PSA. The results showed that free volume and the wriggling of polymer chains are positively related to the diffusion coefficient of drug molecules, while hydrogen bonds hinder drug diffusion.
丙烯酸压敏胶（PSA）广泛应用于透皮给药系统，而药物分子在PSA中的扩散行为至关重要。本文通过调整交联剂比例制备了不同交联密度的PSA。采用傅里叶变换红外衰减全反射和分子动力学模拟研究了交联密度和温度对药物在PSA中扩散的影响。实验结果与模拟结果的一致性表明，分子动力学模拟可用于预测药物在PSA中的扩散行为。结果表明，自由体积和聚合物链的蠕动与药物分子的扩散系数呈正相关，而氢键则阻碍药物扩散。
