树形分子内部亲疏水性对其与磷脂膜相互作用影响的动力学研究

Molecular dynamics study on the effect of interior hydrophilicity/hydrophobicity of dendrimers on their interaction with lipid membrane

利用粗粒化分子动力学方法研究了两类具有不同亲疏水核心的树形分子与磷脂双层膜的相互作用.研究发现,聚酰胺胺型树形分子能够与双层膜形成包裹结构.具有强疏水核心的聚丙烯亚胺型树形分子粘附到膜表面的同时,能够穿过磷脂膜,与磷脂膜形成胶束结构.研究表明,静电吸引作用能够将树形分子锚定到膜表面,而疏水作用能够促进膜与树形分子之间的进一步作用.研究结果有助于揭示树形分子与生物膜相互作用的物理机制,对该类分子合成及医学应用具有重要指导意义.

Coarse-grained molecular dynamics simulations were adopted to investigate the interaction between dendrimers with different hydrophobic cores and lipid membranes.The results show that the polyamidoamine dendrimer can be wrapped by lipid bilayer.In contrast,the polypropyleneimine dendrimer with a strong hydrophobic core can penetrate through the membrane,and lipid-dendrimer micelle structure forms.The results point out the electrostatic interaction between dendrimers and membranes helps the dendrimer anchor on the membrane,while the hydrophobic interaction between the dendrimer and lipid membrane drives further interactions.The results are helpful to elucidate the mechanism of interaction between dendrimers and lipid membranes at the molecular level,which is of great theoretical significance for dendrimer synthesis and medical application.