Abstract
The skin permeability of steroids, as investigated in this study, is important because some of these compounds are, or could, be used in preparations applied topically. Several models of skin permeability, involving thin layer chromatographic and calculated descriptors, were generated and validated using Kp reference values obtained in silico and then tested on a group of solutes whose experimental Kp values could be found (log Kpexp). The study established that the most applicable log Kp model is based on RP-18 thin layer chromatographic data (RM) and the calculated descriptors VM (molar volume) and PSA (polar surface area). Two less efficient, yet simple, equations based on PSA or VM combined with HD (H-donor count) can be used with caution for rapid, rough estimations of compounds’ skin permeability prior to their chemical synthesis.
Highlights
Pharmaceuticals 2021, 14, 600. https://Steroids are an important class of pharmaceutical actives which may be administered by different routes, including transdermal delivery [1]
It was decided that models of skin permeability based on thin layer chromatographic and calculated descriptors should be generated and validated using Kp values obtained in silico, tested on a group of solutes whose experimental Kp values could be found
Predicting skin permeability of steroids is a difficult task because steroid drugs have very different physicochemical properties and may cross the skin barrier by a variety of mechanisms [4]
Summary
Steroids are an important class of pharmaceutical actives which may be administered by different routes, including transdermal delivery [1]. Their skin permeation has been a subject of interest for a relatively long time [2,3,4]. In addition to experimental studies of steroids’ ability to cross the skin barrier, attempts have been made to predict this property in silico Due to their polyfunctionality and relatively large molecular volumes, steroids are significantly different from many substances whose skin permeability has been studied, and not all the known algorithms of skin permeability are suitable for this group of solutes [4]. The flux depends on the permeability of the skin to the permeant (Kp ) and the gradient of permeant concentration across the skin (∆c):
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