Molecular dynamics simulations on the interactions between nucleic acids and a phospholipid bilayer

被引:3
|
作者
Xu, Yao [1 ,2 ]
Huang, Shu-Wei [1 ,2 ]
Ding, Hong-Ming [3 ]
Ma, Yu-Qiang [1 ,2 ]
机构
[1] Nanjing Univ, Collaborat Innovat Ctr Adv Microstruct, Natl Lab Solid State Microstruct, Nanjing 210093, Peoples R China
[2] Nanjing Univ, Collaborat Innovat Ctr Adv Microstruct, Dept Phys, Nanjing 210093, Peoples R China
[3] Soochow Univ, Ctr Soft Condensed Matter Phys & Interdisciplinar, Sch Phys Sci & Technol, Suzhou 215006, Peoples R China
基金
中国国家自然科学基金;
关键词
RNA; DNA; lipid bilayer; molecular dynamics; interface interaction; divalent cation; 87.14.Cc; 87.14.G-; 87.15.ap; 87.16.D-; SINGLE-STRANDED RNA; MESSENGER-RNA; DELIVERY; ENCAPSULATION; VECTORS; ENABLES; MG2+;
D O I
10.1088/1674-1056/ad1178
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Recently, lipid nanoparticles (LNPs) have been extensively investigated as non-viral carriers of nucleic acid vaccines due to their high transport efficiency, safety, and straightforward production and scalability. However, the molecular mechanism underlying the interactions between nucleic acids and phospholipid bilayers within LNPs remains elusive. In this study, we employed the all-atom molecular dynamics simulation to investigate the interactions between single-stranded nucleic acids and a phospholipid bilayer. Our findings revealed that hydrophilic bases, specifically G in single-stranded RNA (ssRNA) and single-stranded DNA (ssDNA), displayed a higher propensity to form hydrogen bonds with phospholipid head groups. Notably, ssRNA exhibited stronger binding energy than ssDNA. Furthermore, divalent ions, particularly Ca2+, facilitated the binding of ssRNA to phospholipids due to their higher binding energy and lower dissociation rate from phospholipids. Overall, our study provides valuable insights into the molecular mechanisms underlying nucleic acid-phospholipid interactions, with potential implications for the nucleic acids in biotherapies, particularly in the context of lipid carriers.
引用
收藏
页数:10
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