TITLE:
1,4-DHP-lipid parameters and rod like micellae
AUTHORS:
Inta Liepina, Cezary Czaplewski, Adam Liwo, Gunars Duburs
KEYWORDS:
Lipid; Gene Transfection; Rod-Like Structure; Worm-Like Micellae; Tubular Micellae; Molecular Dynamics
JOURNAL NAME:
Journal of Biophysical Chemistry,
Vol.2 No.4,
November
9,
2011
ABSTRACT: The cationic amphiphilic lipid type compound 1,1’-{[3,5-bis(dodecyloxycarbonyl)-4-phenyl-1,4- dihydropyridin-2,6-diyl]dimethylene} bispyridinium dibromide (1,4-DHP lipid) (charge +2), is a gene transfection agent. The electronic structure of 1,4-DHP lipid molecule was investigated by ab initio quantum mechanics, the charges were derived, and the supramolecular structure formed by 1,4-DHP lipid molecules in water was investigated by means of molecular dynamics simulation, f99 force field, version AMBER 8.0. During the molecular dynamics simulations of 10 ns of MD 1,4-DHP lipid formed a worm-like micellae, which was preserved during the time course of 300 ns of MD simulations. Result was confirmed with the electron microscopy showing extended, rod-like structures as one of the 1,4-DHP lipid supramolecular structures, which are expected to be formed at high 1,4-DHP lipid concentrations.