Structure-Hepatoprotective Activity Relationship Study of Iridoids

Abstract

Iridoids, the largest class of monoterpenoids, are widespread group of substances present in various plant organisms. This study is devoted to investigation of the hepatoprotective activity of a series of iridoid compounds with application of a quantitative structure-activity relationship (QSAR) analysis. The investigated activity was based on in vitro experimental data, where iridoids' effects on CCl4-induced hepatocytes' damage were obtained. The QSAR analysis was carried out using a combination of genetic algorithm for variable selection and multiple linear regression analysis. A set of calculated descriptors was used for modeling, including quantum-chemical descriptors. Several high-performance models were developed and the best model describing the hepatoprotective activity of iridoids is proposed. The model obtained in this study shows not only a statistical significance, but also excellent predictive ability. The obtained model can be used to estimate the hepatoprotective activity of new substituted iridoids.