Harnessing the Potential of Natural Products in Insecticide Discovery: A Cheminformatics Approach

Developing new insecticides is a vital necessity for modern agriculture. Problems such as toxicity, bioaccumulation, and application difficulties significantly impact the safety and usage of these compounds. Exploring new options with volatile molecules derived from natural resources offers the possibility of utilizing these compounds in large-scale agriculture. In this study, we utilized insecticide data, volatile compounds, and insecticide target-associated compounds (ITAC) to perform a cheminformatic comparison and identify similar molecules in natural products that exhibit volatility and insecticidal activity characteristics. Our findings showed convergence between volatility, insecticidal properties, and the natural origin of multiple compounds. Additionally, various scaffolds and substructures found in insecticidal compounds were identified in natural products with potential volatility. These shared compounds exhibited high normalized spatial score values, emphasizing their structural complexity. Results that, from an enhanced perspective, show the feasibility of using natural products for agriculture and their capacity to address multiple problems simultaneously.