Nanostructured polyelectrolyte complexes (nano PECs) based on biopolymers are an important technological strategy to target drugs to the action and/or absorption site in a more effective way. In this work, computational studies were performed to predict the ionization, spatial arrangement and interaction energies of chitosan (CS), hyaluronic acid (HA), and hypromellose phthalate (HP), for the design of nano PEC carriers for methotrexate (MTX). The optimal pH range (5.0–5.5) for preparing nano PECs was selected by experimental and computational methodologies, favoring the polymers interactions. CS, HA, HP and MTX addition order was also rationalized, maximizing their interactions and MTX entrapment. Spherical nano-sized particles (256–575 nm, by dynamic light scattering measurement) with positive surface charge (+25.5 to +29.2 mV) were successfully prepared. The MTX association efficiency ranged from 20 to 32 %. XRD analyses evidenced the formation of a new material with an organized structure, in relation to raw polymers.

基于生物聚合物的纳米结构聚电解质复合物（nano PECs）是一项重要的技术策略，旨在以更有效的方式将药物靶向至作用和/或吸收部位。在这项工作中，进行了计算研究以预测壳聚糖（CS），透明质酸（HA）和羟丙甲纤维素邻苯二甲酸酯（HP）的电离，空间排列和相互作用能，以设计甲氨蝶呤（MTX）的纳米PEC载体。通过实验和计算方法选择了制备纳米PEC的最佳pH范围（5.0-5.5），有利于聚合物之间的相互作用。CS，HA，HP和MTX的添加顺序也得到了合理化，从而最大程度地提高了它们的相互作用和MTX的捕获。具有正表面电荷（+25.5至+29）的球形纳米大小的粒子（通过动态光散射测量为256至575 nm）。2 mV）已成功制备。MTX关联效率为20％到32％。XRD分析证明，相对于原料聚合物，具有组织结构的新材料的形成。