在pH值为5和7的脂肪酸改性PAMAM树突体的结构性质的计算机模拟
Chen-Kun Tu1, Wei Mou1, Zhuang-Lin Shen2
1Kangda College, Nanjing Medical University, Lianyungang, China.
Journal of molecular graphics & modelling
|July 24, 2023
概括
脂肪酸移植修改了多胺胺 (PAMAM) 树突体,根据pH值和生成改变了它们的尺寸和结构. 这些改造的树枝状体显示出药物封装和降低毒性的潜力.
科学领域:
- 材料科学 材料科学 材料科学
- 纳米技术纳米技术
- 计算化学计算化学
背景情况:
- 聚胺胺 (PAMAM) 树突体是具有可调节性质的多功能宏分子.
- 树突菌体的疏水性修饰可以改变它们的自我组装和生物相互作用.
- 了解结构属性关系对于设计先进纳米材料至关重要.
研究的目的:
- 为了研究聚胺胺 (PAMAM) 树突体在与脂肪酸 (FTA) 链接接种后的结构变化.
- 探索树突生成,移植密度和pH对修改的树突结构的影响.
- 评估这些改性树枝体在药物输送和纳米医学中的潜在应用.
主要方法:
- 使用粗粒度分子动力学 (CGMD) 模拟.
- 对G3,G4和G5 PAMAM树状体进行了模拟.
- 脂肪酸链在pH值为7和5时以不同的长度和密度 (50%和100%) 接种.
主要成果:
- 登德里默的结构受到生成,聚合度和pH的显著影响.
- 脂肪酸移植通常会导致树突体大小的减少.
- 在低pH值 (5),内部氨基的质子化将FTA链导向到表面.
- 在中性pH (7) 时,FTA链内部聚合,导致链拥挤.
结论:
- 对PAMAM树状体的疏水性修饰改变了它们的结构性行为.
- 基于pH值的结构重组是理解修改的树枝状物质特性的关键.
- 这些发现为设计新型纳米颗粒的药物封装提供了洞察力,其毒性可能较低.
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