Replacing microemulsion formulations experimental solubility studies with in-silico methods comprising molecular dynamics and docking experiments

Usually, formulating hydrophobic drugs in microemulsions starts with screening the solubility of the active pharmaceutical ingredients in different oils and thereby selecting the best candidate according to its solubilising power. We hypothesise that in-silico methods such as molecular dynamics to simulate the oils domains together with docking of the investigated drug(s) on these simulated domains can offer extremely valuable tools saving researches long experimentation time in the laboratories and incalculable efforts exerted in developing sensitive and accurate methods of analysing drugs in oils. (C) 2015 The Institution of Chemical Engineers. Published by Elsevier B.V. All rights reserved.