Assembling of lipid molecules into bilayers provides the basic structure of all cellular membranes. Cellular membrane protects the cell interior from the outside environment beyond the cell.  Modulation of the structure and stability of lipid bilayers, due to binding and permeation of small amphiphilic drug-like molecules, is crucial for many biological processes. In this work, we have performed an all-atom molecular dynamics simulation study to investigate how the bilayer properties of hydrated N-palmitoyl sphingomyelin (PSM) bilayer are affected in the presence of small molecules such as dimethyl sulfoxide (DMSO), acetone and ethanol.  For ethanol containing systems, analysis of area per lipid (APL), partial electron density profiles, deuterium order parameters and H-bond analysis reveal that the stability of PSM bilayer decreases with increasing concentration of ethanol. In contrast, DMSO and acetone molecules demonstrate two different modes of action based on their concentrations.  The free energy barriers required to cross the lipid bilayer for these molecules are also analyzed.

Effects of small amphiphilic molecules on the structure and stability of Sphingomyelin bilayer: A molecular dynamics study

2019 Spring National Meeting

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