Molecular Docking Analysis of Acetamiprid, Cypermethrin and Emamectin Benzoate with Steroidogenesis Enzyme CYP11A1
12th INTERNATIONAL CONGRESS OF THE TURKISH SOCIETY OF TOXICOLOGY, İstanbul, Türkiye, 6 - 09 Kasım 2025, ss.123, (Özet Bildiri)
- Yayın Türü: Bildiri / Özet Bildiri
- Basıldığı Şehir: İstanbul
- Basıldığı Ülke: Türkiye
- Sayfa Sayıları: ss.123
- Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
- Karadeniz Teknik Üniversitesi Adresli: Evet
Özet
Background: The combined use of different groups of pesticides is a common practice both to reduce pest resistance to pesticides and to increase crop yields. Acetamiprid, a neonicotinoid insecticide, is a relatively new compound frequently used to kill Leipidoptera and Hemiptera species, such as aphids, on crops such as fruit, vegetables, and tea. Acetamiprid is similarly used alone or in combination with other pesticides such as cypermethrin and emamectin benzoate. Emamectin benzoate disrupts the insects' neurotransmitters, causing irreversible paralysis. It acts by activating chloride channels. Cypermethrin is a synthetic pyrethrin insecticide frequently used to control aphids, beetles, and caterpillars that damage a wide range of plants. It disrupts cell membrane potential by affecting Na+ channel permeability, leading to cell death. Pesticide-induced reproductive dysfunction is a current topic of research. Several enzymes are involved in testosterone biosynthesis, the first of them is CYP11A1. In this study, the affinity of two commonly used pesticides, acetamiprid and its combination, for CYP11A1, the primary enzyme involved in the testosterone biosynthesis pathway, was investigated using molecular docking.
Methods: The potential of 3 compounds to be metabolized by the CYP11A1 enzyme was investigated using molecular docking approaches. The molecular docking procedure was applied with AutoDock 4.2
Results: Cypermethrin demonstrated the highest binding affinity compared to other pesticides (-4.57 kcal/mol). Acetamiprid demonstrated moderate binding affinity to CYP11A1 with a binding energy of -4.20 kcal/mol. Emamectin benzoate demonstrated the lowest binding affinity to CYP11A1 with a binding energy of +71.92 kcal/mol.
Conclusion: Emamectin benzoate does not potentially affect steroidogenesis, but acetamiprid and cypermethrin potentially do. Further molecular docking studies are needed for acetamiprid and cypermethrin with other enzymes involved in testosterone biosynthesis.