QSAR model for chemical penetration enhancers containing long hydrocarbon chain

Abstract

Chemical penetration enhancers (CPEs), the most important constituents of transdermal drug delivery formulations, facilitate the movement of drugs across the stratum corneum, an outermost layer of the skin. Every year a large number of new chemical entities (NCEs) are synthesized but very few of them fall into CPE category. Search for new CPEs and their development is gaining importance because transdermal route for drug administration is safer and attractive alternative to hypodermic needles. QSAR model has emerged as valuable tools in discovery and development of NCEs. The present work was taken towards development of one such model for CPEs. From a set of data taken from the literature, genetic function approximation based QSAR model is developed and validated for penetration enhancers containing long hydrocarbon chain using Cerius2 software. A set of 24 compounds was used as training set to develop the model and 6 compounds as test set for validation. The developed model was judged using statistical tests, showing values of F=15.75, r2=0.814 and r2m=0.603.