Interfacial Interactions of Phosphatidylglycerol with Oligonucleotide DNA Revealed by Molecular Dynamics Method

Abstract

An interaction of DNA with lipids is of great interest because of their functions. As fatty acids and lipids can specifically bind to nucleic acids forming a code sequence of the genomic DNA, it is important to study the interaction of the oligonucleotide DNA (dA)20•(dT)20 with phosphatidylglycerol by the molecular dynamics method. Molecular docking has shown that these components form a stable complex with 5.8 kcal/mole binding energy, wherein the lipid is located in the DNA minor groove. This configuration marks 354 atom groups separated by a distance less than 3.4 Ǻ. The van der Waals and hydrophobic interactions play the leading part in the DNA-phospholipid complex stabilization along with hydrogen bonds.