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• W3170207866 abstract "Liposome-based drug delivery systems composed of DOPE stabilized with cholesteryl hemisuccinate (CHMS) have been proposed as a drug delivery mechanism with pH-triggered release as the anionic form (CHSa) is protonated (CHS) at reduced pH; PEGylation is known to decrease this pH sensitivity. In this manuscript, we set out to use molecular dynamics (MD) simulations with a model with all-atom resolution to provide insight into why incorporation of poly(ethyleneglycol) (PEG) into DOPE-CHMS liposomes reduces their pH sensitivity; we also address two additional questions: (1) How CHSa stabilizes DOPE bilayers into a lamellar conformation at a physiological pH of 7.4? and (2) how the change from CHSa to CHS at acidic pH triggers the destabilization of DOPE bilayers? We found that (A) CHSa stabilizes the DOPE lipid membrane by increasing the hydrophilicity of the bilayer surface, (B) when CHSa changes to CHS by pH reduction, DOPE bilayers are destabilized due to a reduction in bilayer hydrophilicity and a reduction in the area per lipid, and (C) PEG stabilizes DOPE bilayers into the lamellar phase, thus reducing the pH sensitivity of the liposomes by increasing the area per lipid through penetration into the bilayer, which is our main focus." @default.
• W3170207866 created "2021-06-22" @default.
• W3170207866 creator A5029642668 @default.
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• W3170207866 creator A5085408487 @default.
• W3170207866 date "2021-06-06" @default.
• W3170207866 modified "2023-10-12" @default.
• W3170207866 title "Mechanistic Insight into How PEGylation Reduces the Efficacy of pH-Sensitive Liposomes from Molecular Dynamics Simulations" @default.
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• W3170207866 doi "https://doi.org/10.1021/acs.molpharmaceut.1c00122" @default.
• W3170207866 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/8289284" @default.
• W3170207866 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34096310" @default.
• W3170207866 hasPublicationYear "2021" @default.
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