Integrating morphology, physiology, and computer simulation to reveal the toxicity mechanism of eco-friendly rosin-based pesticides

To mitigate the impact of traditional chemical pesticides on environment, and achieve sustainable crop protection, 24 eco-friendly rosin-based sulfonamide derivatives were synthesized and developed. The in vitro activity assessment showed that compound 4X (Co. 4X) exhibited excellent fungicidal activity against V. mali (EC50 = 1.106 μg/mL), marginally surpassing the positive control carbendazim (EC50 = 1.353 μg/mL). In vivo investigations suggested that Co. 4X exhibited moderate efficacy in mitigating V. mali infection in both apple trees and apples. Physiological assessments revealed that Co. 4X induced severe ultrastructural damage to the mycelium, heightened cell membrane permeability, and inhibited SDH protein activity. Subsequent biosafety evaluations affirmed the environment-friendly of Co. 4X on Zebrafish (LC50(96h) = 25.176 μg/mL). Toxicological research revealed that Co. 4X caused damage to the cells of Zebrafish gills, liver, and intestines, resulting in impaired respiratory, detoxification, digestion, and absorption functions of Zebrafish. In summary, the findings of this study contribute to a deeper understanding of the toxicity mechanisms of novel pesticides, decreasing environmental risks caused by traditional chemical pesticides, and improving the effective management of novel pesticide applications. [Display omitted] •Developing an eco-friendly rosin-based derivatives for sustainable crop protection.•Revealing the toxicity mechanism of compound 4X by morphology, physiology, and computer simulation.•The toxicological evaluation of Compound 4X was conducted on Zebrafish.