Computational investigation of microbial nicotine derivatives as potential pesticides

This study investigates the potential of microbial nicotine derivatives as eco-friendly alternatives to traditional pesticides. Using molecular docking, QMMM rescoring, and molecular dynamics simulations, we analyzed the binding affinities of 11 nicotine-derived compounds, including 6-hydroxynicotine and nicotine blue, to the acetylcholine-binding protein (AChBP), a key target in pest control. Four bacterial derivatives showed promising interactions with AChBP, with some outperforming nicotine. The QM/MM rescoring of the molecular docking results was as follows: − 1779.37 kJ/mol for 6-dihydroxypseudooxynicotine, − 1479.83 kJ/mol for nicotine, − 1319.88 kJ/mol for pseudooxynicotine, − 1316.25 kJ/mol for 6-hydroxynicotine, and − 1305.66 kJ/mol for 2,6-dihydroxypseudooxynicotine. Our findings suggest that certain bacterial nicotine metabolites could serve as viable pesticide candidates, offering a sustainable approach to pest management. While previous studies have explored synthetic nicotine derivatives as eco-friendly pesticides, no prior research has examined natural nicotine derivatives for sustainable pest management. This study is the first to evaluate microbial nicotine metabolites as potential green pesticide candidates. Our findings highlight their promise of offering an environmentally friendly approach to pest control.