Investigation of Biopesticide Properties of Garlic Extract Compounds Suitable for Sustainable Agriculture and Food Safety against White Mold Disease in Sunflower Production

This study aimed to develop an environmentally friendly and sustainable biocontrol approach against White Mold Disease (Sclerotinia sclerotiorum), which causes significant yield losses in sunflower cultivation. In order to reduce the negative impacts of chemical pesticides and contribute to food security, the biopesticide potential of garlic extract compounds (including Allicin, Alliin, Ajoene, sulfur-containing compounds, Quercetin, Kaempferol, and Apigenin) was evaluated in silico using molecular docking techniques. The molecular interactions between these compounds and the pathogen's lectin protein (2X2T structure) were analyzed via AutoDock Vina, and binding affinities were calculated. Among the tested compounds, Quercetin (-6.3 kcal/mol), Kaempferol (-6.1 kcal/mol), and Apigenin (-6.0 kcal/mol) exhibited the most favorable binding energies, suggesting a higher potential as biopesticide agents. These results highlight the promising inhibitory activity of flavonoid compounds compared to sulfur-based constituents. Structural analysis revealed that the presence of benzene rings and hydroxyl (-OH) groups positively influenced the binding and inhibitory effects, while excessive sulfur content reduced efficacy. The findings contribute to the rational design of novel, eco-friendly and sustainable biopesticides, offering valuable insights into functional group effects for future pesticide development in line with Green Deal objectives and sustainable agriculture strategies.