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Molecular Topology QSAR Strategy for Crop Protection: New Natural Fungicides with Chitin Inhibitory Activity

Posted on 2020-06-27 - 00:13
Nowadays, crop protection is a major concern and how to proceed is a delicate point of contention. New products must be safe and ecofriendly in accordance with the actual legislation. In this context, we present a quantitative structure–activity relationship strategy based on molecular topology as a tool for generating natural products as potential fungicides following a mechanism of action based on the synthesis of chitin inhibition (chitinase inhibition). Two discriminant equations using statistical linear discriminant analysis were used to identify three potential candidates (1-methylxanthine, hematommic acid, and antheraxanthin). The equations showed accuracy and specificity levels above 80%, minimizing the risk of selecting false active compounds.

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