Investigation of DNA affinity levels of pesticides: docking analysis results

Abstract

Objective: According to studies conducted in recent years, pesticides can lead to the development of cancer, Parkinson's disease, Alzheimer's disease, reproductive system disorders, and birth defects. The aim of this study is to examine the DNA affinity levels of Alpha-cypermethrin, Malathion, Quinclorac, and Roundup (Glyphosate) plant protection products and to discuss them in the light of the literature. Methods: Docking results between ligand and receptor were detected using Hex 8.0.0 software. Preparation of the receptor and ligand for docking was done with UCSF Chimera 1.15 software. Docking visualizations were made with BIOVIA Discovery Studio and PyMol software. While the interaction images of pesticides with DNA were detected with BIOVIA Discovery Studio software, DNA binding images were detected with PyMol software. Results: In our study, the affinity levels of the plant protection products frequently used in the Çanakkale region were determined as Alpha Cypermethrin>Malathion>Quinclorac>Roundup /Glyphosate, respectively, according to the results of the docking analysis. The pesticide with the highest interaction with DNA was Alpha Cypermethrin (-248.24 KJ mol-1) and the lowest binding energy was Roundup (-161.54 KJ mol-1). Conclusion: In line with the literature, alpha-cypermethrin is the molecule with the highest toxicity and gene damage potential. Considering the variety of products, it is necessary to pay attention to the use of both single and multiple plant protection products. During the use of this molecule, plant protection products with lower DNA affinity and toxicity can be preferred as an alternative.