Molecular dynamics simulation of siRNA loading into a nanoemulsion as a potential carrier

Nanoemulsions are used as drug delivery carriers for different types of systems. Nanoemulsions can enhance solubilization property of poorly water-soluble drugs and increase the drug loading. In this study, we used a nanoemulsion composed of benzalkonium chloride as surfactant, cyclohexane as oil phase, and ethanol as co-surfactant in water, to load small interfering RNA (siRNA) molecule. The system was investigated by three coarse-grained molecular dynamics simulations. The results showed that siRNA attached to benzalkonium chloride on the surface of the nanoemulsion and the oil beads were located in the hydrophobic core of the nanoemulsion, which made its size larger. The ethanol beads distributed throughout the system and did not enter to the hydrophilic shell of the nanoemulsion. The nanoemulsion structure was a compact prolate ellipsoid shape, before and after carrying the siRNA. The average value of radius of gyration of the nanoemulsion was 1.68 nm before and after joining siRNA and the average value of physical radius was 2.17 nm.