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

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
Pyridine, anhydrous, 99.8%
Sigma-Aldrich
Dexamethasone, powder, BioReagent, suitable for cell culture, ≥97%
Sigma-Aldrich
Benzoic acid, ACS reagent, ≥99.5%
Sigma-Aldrich
Caffeine, powder, ReagentPlus®
Sigma-Aldrich
Hydrocortisone, BioReagent, suitable for cell culture
Sigma-Aldrich
Phenol, for molecular biology
Sigma-Aldrich
Phenol solution, BioReagent, Equilibrated with 10 mM Tris HCl, pH 8.0, 1 mM EDTA, for molecular biology
Sigma-Aldrich
Pyridine, ACS reagent, ≥99.0%
Sigma-Aldrich
Sulfanilamide, ≥98%
Sigma-Aldrich
Dexamethasone, ≥98% (HPLC), powder
Sigma-Aldrich
Hydrocortisone solution, 50 μM, sterile-filtered, BioXtra, suitable for cell culture
Sigma-Aldrich
Indomethacin, 98.5-100.5% (in accordance with EP)
Sigma-Aldrich
(−)-Nicotine, ≥99% (GC), liquid
Sigma-Aldrich
Liquified Phenol, ≥89.0%
Sigma-Aldrich
Phenol, puriss. p.a., ACS reagent, reag. Ph. Eur., 99.0-100.5%
Sigma-Aldrich
Resorcinol, ACS reagent, ≥99.0%
Sigma-Aldrich
Pyridine, suitable for HPLC, ≥99.9%
Sigma-Aldrich
Thymol, ≥98.5%
Sigma-Aldrich
Hydrocortisone, ≥98% (HPLC)
Sigma-Aldrich
Progesterone, ≥99%
Sigma-Aldrich
Phenylacetic acid, 99%
Sigma-Aldrich
2-Naphthol, 99%
Sigma-Aldrich
Hydrocortisone, γ-irradiated, powder, BioXtra, suitable for cell culture
Sigma-Aldrich
Phenol, BioXtra, ≥99.5% (GC)
Sigma-Aldrich
4-Chlorophenol, ≥99%
Supelco
Melting point standard 121-123°C, analytical standard
Sigma-Aldrich
Progesterone, powder, BioReagent, suitable for cell culture
Sigma-Aldrich
Phenol, ≥99%
Sigma-Aldrich
Lidocaine, powder
Sigma-Aldrich
Caffeine, Sigma Reference Standard, vial of 250 mg