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RESEARCH PRODUCT

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

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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.