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

Abstract

Abstract: 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.

Key words: dendrimer, lipid membrane, molecular dynamics, electrostatic interaction, hydrophobic interaction

CLC Number:

O469
Q615

XIE Li-qiang, LIANG Sheng-de, ZHU Kai-li. Molecular dynamics study on the effect of interior hydrophilicity/hydrophobicity of dendrimers on their interaction with lipid membrane[J]. Journal of Lanzhou University of Technology, 2023, 49(2): 165-172.

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