Linear regression

Statistics

Molecular descriptor

Iridoid

Stereochemistry

Mathematics

Quantitative structure–activity relationship

Glycoside

Medicine

Chemistry

Traditional medicine

International Journal of Quantitative Structure-Property Relationships

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.

Structure-Hepatoprotective Activity Relationship Study of Iridoids