A QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP (QSAR) STUDY OF THE HEPATOPROTECTIVE ACTIVITY OF IRIDOIDS

Abstract

This study is devoted to the investigation of 10 iridoids applying quantitative structure-activity relationship analysis (QSAR) to correlate and predict their hepatoprotective activity. Iridoids, the largest class of monoterpenoids, are widespread group of substances occurring in various plant organisms. Quantum-chemical descriptors were calculated by the semi-empirical RM1 approach. The obtained model is useful for the description of iridoids hepatoprotective activity and can be used to estimate the hepatoprotective activity of new substituted iridoids. The model obtained in our study shows not only statistical significance, but also an excellent predictive ability. The estimated predictive ability (r 2 test) of the model for the external set is 0.99.