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.

中文翻译：

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作物保护的分子拓扑QSAR策略：具有甲壳质抑制活性的新型天然杀菌剂。

如今，作物保护已成为主要问题，如何进行已成为一个棘手的问题。根据实际法规，新产品必须安全环保。在这种情况下，我们提出了一种基于分子拓扑结构的定量构效关系策略，作为一种基于几丁质抑制（几丁质酶抑制）合成的作用机理，生成天然产物作为潜在的杀菌剂。使用统计线性判别分析的两个判别方程用于确定三个潜在的候选对象（1-甲基黄嘌呤，血沉酸和花药黄嘌呤）。这些方程式显示出80％以上的准确性和特异性水平，从而最大限度地降低了选择错误的活性化合物的风险。