Effects of the structure of lipid-based agents in their complexation with a single stranded mRNA fragment: a computational study

Rissanou, Anastassia N.; Karatasos, K.

doi:10.1039/d2sm00403h

Soft Matter

2022

DOI: 10.1039/d2sm00403h

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Effects of the structure of lipid-based agents in their complexation with a single stranded mRNA fragment: a computational study

Anastassia N. Rissanou

K. Karatasos

Abstract: In this work we employed fully atomistic molecular dynamics simulations, aiming towards a better understanding of the mechanisms associated with the formation and the stability of lipid-based RNA nanoassemblies, in...

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2024

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Molecular Dynamics Simulation of Lipid Nanoparticles Encapsulating mRNA

Zhang,

Cheng,

Luo

et al. 2024

Molecules

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mRNA vaccines have shown great potential in responding to emerging infectious diseases, with their efficacy and stability largely dependent on the delivery vehicles—lipid nanoparticles (LNPs). This study aims to explore the mechanisms by which LNPs encapsulate mRNA, as well as the effects of different N/P ratios and acid types in nucleic acid solutions on the structure and properties of LNPs, using the ethanol solvent injection method as the encapsulation technique. Six systems were designed, based on the composition and proportions of the existing mRNA vaccine mRNA-1273, and molecular dynamics (MD) simulations were employed to investigate the self-assembly process of LNPs. Ethanol was used as a solvent instead of pure water to better mimic experimental conditions. The results indicate that lipid components self-assemble into nanoparticles under neutral conditions, with the ionizable lipid SM-102 predominantly concentrating in the core of the particles. Upon mixing with nucleic acids in acidic conditions, LNPs undergo disassembly, during which protonated SM-102 encapsulates mRNA through electrostatic interactions, forming stable hydrogen bonds. Cluster structure analysis revealed that the four lipid components of LNPs are distributed sequentially from the outside inwards as DMG-PEG 2000, DSPC, cholesterol, and protonated SM-102. Moreover, LNPs constructed under low pH or low N/P ratios using citric acid exhibited larger volumes and more uniform distribution. These findings provide a scientific basis for further designing and optimizing LNP components to enhance the efficacy of mRNA vaccine encapsulation.

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Molecular Dynamics Simulation of Lipid Nanoparticles Encapsulating mRNA

Zhang,

Cheng,

Luo

et al. 2024

Molecules

View full text Add to dashboard Cite

show abstract

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Effects of the structure of lipid-based agents in their complexation with a single stranded mRNA fragment: a computational study

Abstract: In this work we employed fully atomistic molecular dynamics simulations, aiming towards a better understanding of the mechanisms associated with the formation and the stability of lipid-based RNA nanoassemblies, in...

Cited by 1 publication

References 103 publications

Molecular Dynamics Simulation of Lipid Nanoparticles Encapsulating mRNA

Molecular Dynamics Simulation of Lipid Nanoparticles Encapsulating mRNA

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