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In silico and in vitro filters for the fast estimation of skin permeation and distribution of new chemical entities.

Journal of medicinal chemistry (2007-02-16)
Giorgio Ottaviani, Sophie Martel, Pierre-Alain Carrupt
ABSTRACT

The development of in silico and in vitro tools to estimate or predict the passive human skin permeation and distribution of new chemical entities, useful in dermal drug delivery, in absorption studies of toxic compounds, and in the cosmetics industry, is presented. In vitro permeation parameters were measured using the artificial membrane PAMPA-skin. The Volsurf approach was then applied to extract pertinent descriptors from molecular interaction fields characterizing the molecular structure of tested compounds. Two useful three-dimensional solvatochromic models able to predict PAMPA permeation parameters directly from the molecular structure were obtained using the partial least squares analysis. The models also provide valuable information to understand the link between physicochemical and structural properties of tested compounds and their interactions with the artificial membrane PAMPA-skin and can be useful to rapidly estimate their permeation through the human skin.

MATERIALS
Product Number
Brand
Product Description

Sigma-Aldrich
o-Cresol, ReagentPlus®, ≥99%
Sigma-Aldrich
Indomethacin, 98.5-100.5% (in accordance with EP)
Sigma-Aldrich
Corticosterone, ≥92%
Sigma-Aldrich
(−)-Nicotine, ≥99% (GC), liquid
Sigma-Aldrich
Hydrocortisone-Water Soluble, BioReagent, suitable for cell culture
Sigma-Aldrich
Resorcinol, BioXtra, ≥99%
Supelco
(−)-Nicotine solution, 1.0 mg/mL, analytical standard, for drug analysis
Sigma-Aldrich
Lidocaine, analytical standard
Sigma-Aldrich
Lidocaine, powder
Supelco
Warfarin, analytical standard
Sigma-Aldrich
Progesterone, powder, BioReagent, suitable for cell culture
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Prednisone, ≥98%
Sigma-Aldrich
Hydrocortisone, BioReagent, suitable for cell culture
Sigma-Aldrich
Hydrocortisone, ≥98% (HPLC)
Sigma-Aldrich
Progesterone, γ-irradiated, BioXtra, suitable for cell culture
Sigma-Aldrich
Progesterone, meets USP testing specifications
Sigma-Aldrich
Hydrocortisone, γ-irradiated, powder, BioXtra, suitable for cell culture
Sigma-Aldrich
Hydrocortisone, meets USP testing specifications
Supelco
Caffeine solution, analytical standard, 1.0 mg/mL in methanol
Sigma-Aldrich
Liquified Phenol, ≥89.0%
Supelco
Sulfadimethoxine, 98.0 - 102.0%
Sigma-Aldrich
Triamcinolone
Sigma-Aldrich
Oxazepam
Sigma-Aldrich
Atenolol, ≥98% (TLC), powder
Sigma-Aldrich
Sulfanilamide, ≥98%
Supelco
4-Ethylphenol, PESTANAL®, analytical standard
Sigma-Aldrich
4-Ethylphenol, ≥97.0% (GC)
Supelco
Sulfanilamide, VETRANAL®, analytical standard
Supelco
4-Chlorophenol, PESTANAL®, analytical standard
Sigma-Aldrich
Sulfanilamide, puriss. p.a., ≥99% (calc. to the dried substance)