在开始任何实验研究工作之前，建议进行数学计算并彻底检查方法。尽管使用了聚合物纳米载体，但对疾病部位的生物利用度和药物释放的调节仍然不足。人们设计了几种有效的方法来解决这个问题，包括创建可以对氧化还原电位、温度、pH 和光等刺激做出反应的聚合物纳米载体。本研究利用全原子分子动力学（AA-MD）和粗粒分子动力学（CG-MD）方法，阐明了壳聚糖-Eudragit生物响应纳米载体受pH影响的药物释放机制。目前工作的目的是研究使用壳聚糖-Eudragit 载体进行 PAX 递送的分子机制和原子相互作用。 Eudragit 聚合物能够溶解在溶剂蒸发过程中使用的各种有机溶剂中，这对于提高药物的溶解度至关重要。这项研究调查了使用壳聚糖-Eudragit 纳米载体来递送抗肿瘤药物，即紫杉醇 (PAX)。通过分析影响药物和纳米载体稳定性的几个重要因素，发现中性状态下的稳定性水平比酸性状态下更显着。此外，系统在中性状态下表现出更高的稳定性。使用的壳聚糖-Eudragit 纳米载体在碱性条件下表现出稳定的结构，但在酸性条件下会发生变形并释放其有效负载。事实证明，抗肿瘤药物和载体整合的计算机分析可以通过实验结果（来自以前的工作）在可接受的水平上进行量化和验证。© 2024。作者。

Before embarking on any experimental research endeavor, it is advisable to do a mathematical computation and thoroughly examine the methodology. Despite the use of polymeric nanocarriers, the regulation of bioavailability and drug release at the disease site remains insufficient. Several effective methods have been devised to address this issue, including the creation of polymeric nanocarriers that can react to stimuli such as redox potential, temperature, pH, and light. The present study has been utilized all-atom molecular dynamics (AA-MD) and coarse-grained molecular dynamics (CG-MD) methods and illustrated the drug release mechanism, which is influenced by pH, for Chitosan-Eudragit bioresponsive nanocarriers. The aim of current work is to study the molecular mechanism and atomistic interactions of PAX delivery using a Chitosan-Eudragit carrier. The ability of Eudragit polymers to dissolve in various organic solvents employed in the process of solvent evaporation is a crucial benefit in enhancing the solubility of pharmaceuticals. This study investigated the use of Chitosan-Eudragit nanocarriers for delivering an anti-tumor drug, namely Paclitaxel (PAX). Upon analyzing several significant factors affecting the stability of the drug and nanocarrier, it has been shown that the level of stability is more significant in the neutral state than the acidic state. Furthermore, the system exhibits higher stability in the neutral state. The used Chitosan-Eudragit nanocarriers exhibit a stable structure under alkaline conditions, but undergo deformation and release their payloads under acidic conditions. It was demonstrated that the in silico analysis of anti-tumor drugs and carriers' integration could be quantified and validated by experimental results (from previous works) at an acceptable level.© 2024. The Author(s).