Structure‐hepatoprotective activity relationship study of sesquiterpene lactones: A QSAR analysis

Abstract This study has been carried out using quantitative structure‐activity relationship analysis (QSAR) for 22 sesquiterpene lactones to correlate and predict their hepatoprotective activity. Sesquiterpenoids, the largest class of terpenoids, are a widespread group of substances occurring in various plant organisms. QSAR analysis was carried out using methods such as genetic algorithm for variables selection among generated and calculated descriptors and multiple linear regression analysis. Quantum‐chemical calculations have been performed by density functional theory at B3LYP/6‐311G(d, p) level for evaluation of electronic properties using reference geometries optimized by semi‐empirical AM1 approach. Three models describing hepatoprotective activity values for series of sesquiterpene lactones are proposed. The obtained models are useful for description of sesquiterpene lactones hepatoprotective activity and can be used to estimate the hepatoprotective activity of new substituted sesquiterpene lactones. The models obtained in our study show not only statistical significance, but also good predictive ability. The estimated predictive ability ( r ) of these models lies within 0.942–0.969. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009

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