Journal
BIOORGANIC & MEDICINAL CHEMISTRY
Volume 15, Issue 8, Pages 2927-2934Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmc.2007.02.005
Keywords
cytotoxic activity; sesquiterpene lactones; QSAR; molecular descriptors
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Some sesquiterpene lactones (SLs) are the active compounds of a great number of traditionally medicinal plants from the Asteraceae family and possess considerable cytotoxic activity. Several studies in vitro have shown the inhibitory activity against cells derived from human carcinoma of the nasopharynx (KB). in this study, we investigated a set of 37 different sesquiterpene lactones, represented by 4 skeletons (14 germacranolides, 6 elemanolides, 9 guaianolides and nor-derivatives, and 8 pseudoguaianolides), in what it says respect of their cytotoxic properties. The experimental results were submitted to a QSAR study. A single model for the entire data set was described using 3D molecular descriptors and genetic algorithms establishing structure-activity relationships among the compounds. Important properties for the inhibition potency are discussed for the whole data set and for subsets of the different structural skeletons. (c) 2007 Elsevier Ltd. All rights reserved.
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