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Quantitative Structure–Antifungal Activity Relationships for cinnamate derivatives
- Saavedra, Laura M., Ruiz, Diego, Romanelli, Gustavo P., Duchowicz, Pablo R.
- Ecotoxicology and environmental safety 2015 v.122 pp. 521-527
- Athelia rolfsii, Pythium, antifungal properties, cinnamates, computer software, fungi, growth retardation, models, prediction, quantitative structure-activity relationships, topology
- Quantitative Structure–Activity Relationships (QSAR) are established with the aim of analyzing the fungicidal activities of a set of 27 active cinnamate derivatives. The exploration of more than a thousand of constitutional, topological, geometrical and electronic molecular descriptors, which are calculated with Dragon software, leads to predictions of the growth inhibition on Pythium sp and Corticium rolfsii fungi species, in close agreement to the experimental values extracted from the literature. A set containing 21 new structurally related cinnamate compounds is prepared. The developed QSAR models are applied to predict the unknown fungicidal activity of this set, showing that cinnamates like 38, 28 and 42 are expected to be highly active for Pythium sp, while this is also predicted for 28 and 34 in C. rolfsii.