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.
Highlights
New biotechnological drugs, such as DNA, RNA and proteins, require the nanostructure delivery technologies which would pack a DNA or a protein, move through the membrane and release macromolecules inside the cell [1, 2]
The electronic structure of 1,4-DHP lipid molecule was investigated by ab initio quantum mechanics, and the supramolecular structure formed by 1,4-DHP lipid molecules was investigated by means of molecular dynamics simulation
The 1,4-DHP lipid structure was calculated by Restricted Hartree-Fock (RHF) ab initio quantum mechanics with the 6-31G* basis set, by using the program GAMESS [10,11,12,13], to obtain the charges for molecular dynamics using the RESP algorithm
Summary
New biotechnological drugs, such as DNA, RNA and proteins, require the nanostructure delivery technologies which would pack a DNA or a protein, move through the membrane and release macromolecules inside the cell [1, 2] Delivered in such a way, a drug targeted at tumors, acts directly in the proper place, and the toxic effect to the whole organism is substantially reduced. The cationic amphiphilic lipid type compound 1,1’-{[3,5-bis(dodecyloxycarbonyl)-4-phenyl-1,4-dihydr opyridin-2,6-diyl]dimethylene} bispyridinium dibromide (1,4-DHP lipid, charge q = +2) (Figure 1) has gene transfection activity [7,8]. This compound is more active than DOTAP and PEI 25 (liposomal and polymeric gene transfection agents). The electronic structure of 1,4-DHP lipid molecule was investigated by ab initio quantum mechanics, and the supramolecular structure formed by 1,4-DHP lipid molecules was investigated by means of molecular dynamics simulation
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