Interaction of sodium dodecyl sulfate and cetyl trimethyl ammonium bromide surfactants with amantadine drug in aqueous solution: Conductometric and molecular dynamics studies

Abstract

In the present work, the interaction of sodium dodecyl sulfate and cetyl trimethyl ammonium bromide surfactants with amantadine drug in aqueous solutions was studied using conductometric measurements and molecular dynamic simulation. Conductometric data were used to determine the critical micelle concentration (CMC) values of surfactants on various amantadine aqueous solutions at T= (300.2, 310.2 and 320.2) K and 0.1 MPa. The effect of amantadine concentration (m = 0.0005, 0.0010, 0.0015 and 0.002 mol.kg−1) on CMC of sodium dodecyl sulfate and cetyl trimethyl ammonium bromide surfactants was investigated. It was observed the CMC value of sodium dodecyl sulfate surfactant increases with increasing of amantadine concentration whereas the CMC values of cetyl trimethyl ammonium bromide surfactant decrease with increasing of amantadine concentration at the same temperature. Then, the thermodynamic properties such as standard Gibbs free energy, enthalpy, and entropy for micellization in aqueous solutions were determined. In addition, molecular dynamic simulation was carried out to understand the interaction sodium dodecyl sulfate and cetyl trimethyl ammonium bromide surfactants with amantadine at the molecular level and microscopic interactions. The root-mean-square deviations and electrostatic, hydrogen binding and hydrophobic interactions were determined by MD simulations. It was seen, the electrostatic and hydrogen bonding interactions play a crucial role in sodium dodecyl sulfate and amantadine aqueous system. The obtained results showed the simulation and experimental data are in agreement with each other.