On the interactions of diols and DMPC monolayers

The interactions of lipid molecules with various solvent molecules is of utmost importance in the formulation of various drug delivery and personal care formulations. In this manuscript, a series of all-atom molecular dynamics simulations were used to investigate how the structural and interfacial properties of a DMPC (1,2-dimyristoyl-sn-glycero-3-phosphocholine) monolayer change when interacting with a range of diols that have varying carbon chain lengths and patterns of hydroxylation. In comparison to water, we find that all of the diols studied result in a more disordered and thinner monolayer. Additionally, we find that the shorter diols with the hydroxyl groups on neighbouring carbons (1,2ethanediol and 1,2-propanediol) are able to penetrate deeper into the head group region of the lipid monolayers and as a result significantly disorder and thin the monolayers. Like water, we find that the diols also form hydrogen-bonded networks that connect the DMPC head groups in neighbouring molecules. Interestingly, we find that the number of butanediol molecules that form these solventmediated interactions between the DMPC head groups is directly affected by the distribution of the hydroxyl groups within the diol molecules. The results presented here provide a mechanistic description of how the chemistry of diol solvent molecules will affect the structural and interfacial properties of lipid structures in solution.(c) 2022 The Author(s). Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).

Automated summary

This study used molecular dynamics simulations to investigate the interactions between different diols with varying carbon chain lengths and hydroxylation patterns and a DMPC monolayer, finding that shorter diols can penetrate deeper into the lipid monolayer and disrupt its structure, while all diols studied formed hydrogen-bonded networks with DMPC head groups.