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

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.