Topical formulations

ERCO Pharma’s stratum corneum model enables us to understand how components in topical formulations interacts with the barrier structure of the human skin. Using high performance molecular dynamics simulations we can help you optimize your topical formulation in order to maximize the partitioning of your drug molecule from the vehicle into the human skin.

Permeation enhancers inside ERCO’s stratum corneum model. a) No permeation enhancer (water associated with head groups shown), b) Azone, c) DMSO, d) Oleic acid, e) Stearic acid, f) Water as a permeation enhancer. (From Lundborg et al. Predicting drug permeability through skin using molecular dynamics simulation. J. Control. Release, 283 (2018))

Permeation enhancement

From our free energy calculations we can predict the permeation of solutes across the stratum corneum in the prescence of zero, one or more permeation enhancers. Using this data we can aid you in the development of your topical formulation in order to maximize the delivery of your active compound through the stratum corneum.

Topical formulation composition

By employing mixture design techniques we can help optimize the properties of your formulation by delivering a predicted response of your formulation based on modifications to the component composition. This can be used to increase, reduce or balance the solubility of your API in a formulation.

Predicted and experimental solvation (yellow: least solvable, red: most solvable) of paracetamol in a formulation consisting of water, ethanol and PEG400. Simulated data from coarse-grained MD simulations. Experimental data from Jouyban et al. J. Chem. Eng. Data, 2010, 55, 5252-5257

Predicted and experimental solvation (color labeling: blue (least solvable) – white – red (most solvable)) of paracetamol in a formulation consisting of water, ethanol and propylene glycol. Simulated data from all-atom MD simulations. Experimental data from Jouyban et al. J. Chem. Pharma. Bull, 2008, 56(4), 602-606