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

Yuliya Paukku, Bakhtiyor Rasulev, Vladimir Syrov, Zainab Khushbaktova, Jerzy Leszczynski

Research output: Contribution to journalArticle

9 Scopus citations

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. Quantumchemical 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 AMI 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 (r2test) of these models lies within 0.942-0.969.

Original languageEnglish (US)
Pages (from-to)17-27
Number of pages11
JournalInternational Journal of Quantum Chemistry
Volume109
Issue number1
DOIs
StatePublished - Jan 12 2009

Keywords

  • Hepatoprotective
  • QSAR
  • Quantum-chemical calculations
  • Sesquiterpene lactone

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