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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Galvez-Llompart, Maria; Zanni, Riccardo; Galvez, Jorge; Garcia-Domenech, Ramon (2020). Molecular Topology QSAR Strategy for Crop Protection:
New Natural Fungicides with Chitin Inhibitory Activity. ACS Publications. Collection. https://doi.org/10.1021/acsomega.0c00177