In silico study of the lipophilicity of the follicular route during topical drug delivery

4 Dec 2020  ·  Daniel Sebastia-Saez, Panayiotis Kattou, Guoping Lian, Liang Cui, Tao Chen ·

Purpose - To study the effect of the lipophilicity of the follicular route on the overall permeation of a given substance into the skin, as in vitro and in vivo experimental results for skin permeation found in the literature provide inconclusive information on this matter. Method - We use an in silico skin permeation mechanistic model to simulate the dermal delivery of 30 small molecules (molecular weight <500 Da) widely used in pharmacology. The model is complemented with partition and diffusion properties computed from established quantitative structure-property relationships. The simulations are run considering two different scenarios: With the follicular route assumed to be filled with sebum (lipophilic) and filled with water (hydrophilic). Results - The simulation results show that the relationship between the contribution of the follicular route on the permeation process and the lipophilicity of the compounds follow a linear trend for both scenarios studied. A follicular gap filled with sebum favours the permeation of lipophilic compounds, while the permeation of hydrophilic compounds is favoured with a follicular gap filled with water. The results obtained with the follicular gap filled with water give satisfactory quantitative comparison with in vitro experimental data. Conclusion - The results suggest that the substance filling the follicular gap may undergo alterations prior to in vitro testing. Therefore, further experimentation would be interesting to fully elucidate such alterations, which are critical for improving the understanding of the role of the follicular route in skin permeation.

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