Anandamide-ceramide interactions in a membrane environment: Molecular dynamic simulations data

Coralie Di Scala,Morgane Mazzarino,Nouara Yahi,Karine Varini,Nicolas Garmy,Jacques Fantini,Henri Chahinian

doi:10.1016/j.dib.2017.07.024

Abstract

Anandamide is a lipid neurotransmitter that interacts with various plasma membrane lipids. The data here consists of molecular dynamics simulations of anandamide, C18-ceramide and cholesterol performed in vacuo and within a hydrated palmitoyl-oleoyl-phosphatidylcholine (POPC)/cholesterol membrane. Several models of anandamide/cholesterol and anandamide/ceramide complexes are presented. The energy of interaction and the nature of the intermolecular forces involved in each of these complexes are detailed. The impact of water molecules hydrating the POPC/cholesterol membrane for the stability of the anandamide/cholesterol and anandamide/ceramide complexes is also analyzed. From a total number of 1920 water molecules stochatiscally merged with the lipid matrix, 48 were eventually redistributed around the polar head groups of the anandamide/ceramide complex, whereas only 15 reached with the anandamide/cholesterol complex. The interpretation of this dataset is presented in the accompanying article “Ceramide binding to anandamide increases its half-life and potentiates its cytotoxicity in human neuroblastoma cells” [1].

Highlights

Anandamide is a lipid neurotransmitter that interacts with various plasma membrane lipids
The calculation of the energy of interaction of anandamide/ceramide and anandamide/cholesterol complexes gives an estimation of the relative affinity of anandamide for each lipid in the membrane environment
The dataset presented here contains a series of snapshots of molecular dynamics studies of AEA interacting with either cholesterol or ceramide in a palmitoyl-oleoyl-phosphatidylcholine membrane containing dispersed cholesterol molecules and hydrated by several layers of water molecules

Summary

Introduction

Anandamide is a lipid neurotransmitter that interacts with various plasma membrane lipids. The data provides a series of molecular models of anandamide interacting with cholesterol and/or ceramide. The calculation of the energy of interaction of anandamide/ceramide and anandamide/cholesterol complexes gives an estimation of the relative affinity of anandamide for each lipid in the membrane environment.

Results

Conclusion