Steroid molecular properties influence the biophysical state of steroid-containing membranes

Abstract

The effects of steroids on the biophysical state of membranes were investigated by analyzing the ordering, rigidifying, condensing and/or raft promoting activity on membranes of a library of 82 steroids. Based on the documented membrane activity, steroids were classified by means of a categorical variable [1] into three possible categories: disrupters, neutrals or promoters of such activity. All steroids were subjected to geometry optimization using the semi-empirical procedure AM1 and 245 molecular descriptors were next computed [2] on the low energy conformations. After the removal of the invariant descriptors, the remaining 93 were correlated with membrane activity through principal component analysis (PCA) [3] and mean contrasting.