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Novel Anti-leukemia Calanone Compounds by Quantitative Structure-Activity Relationship AM1 Semiempirical Method
Abstract:Quantitative Structure-Activity Relationship (QSAR) approach for discovering novel more active Calanone derivative as anti-leukemia compound has been conducted. There are 6 experimental activities of Calanone compounds against leukemia cell L1210 that are used as material of the research. Calculation of theoretical predictors (independent variables) was performed by AM1 semiempirical method. The QSAR equation is determined by Principle Component Regression (PCR) analysis, with Log IC50 as dependent variable and the independent variables are atomic net charges, dipole moment (μ), and coefficient partition of noctanol/ water (Log P). Three novel Calanone derivatives that obtained by this research have higher activity against leukemia cell L1210 than pure Calanone.
Digital Object Identifier (DOI): doi.org/10.5281/zenodo.1071556Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1180
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