Pestisitlerin DNA affinite düzeylerinin incelenmesi: docking analiz sonuçlari

Abstract

Amaç: Son yıllarda yapılan çalışmalara göre pestisitler kanser, Parkinson hastalığı, Alzheimer hastalığı, üreme sistemi bozuklukları ve doğum defektleri gelişimine yol açabilmektedir. Bu çalışmanın amacı Alfa-sipermetrin, Malathion, Quinclorac, Roundup (Glyphosate) bitki koruma ürünlerinin DNA afinite düzeylerini incelemek ve literatur eşliğinde tartışmaktır. Yöntem: Ligand ve reseptör arasındaki docking sonuçları Hex 8.0.0 yazılımı kullanılarak tespit edildi. Reseptör ve ligandın docking için hazırlanması UCSF Chimera 1.15 yazılımı ile yapıldı. Docking görselleştirmeleri BIOVIA Discovery Studio ve PyMol yazılımları ile yapıldı. Pestisitlerin DNA ile olan etkileşim görüntüleri BIOVIA Discovery Studio yazılımı ile tespit edilirken, DNA’ya bağlanma görüntüleri PyMol yazılımı ile tespit edildi. Bulgular: Çalışmamızda Çanakkale bölgesinde sık kullanılan bitki koruma ürünlerinin docking analiz sonuçlarına göre DNA molekülüne olan affinite düzeyleri sırasıyla Alpha Cypermethrin>Malathion>Quinclorac>Roundup/Glyphosate şeklinde tespit edildi. DNA ile en yüksek etkileşim içinde olan pestisit Alpha Cypermethrin (-248.24 KJ mol-1) ve en düşük bağlanma enerjili ise Roundup (-161.54 KJ mol-1) olarak tespit edildi. Sonuç: Alfa-sipermetrin literatürle de uyumlu olarak toksisistesi ve gen hasarı oluşturma potansiyeli en yüksek moleküldür. Ürün çeşitliliği göz önüne alındığında hem tekli hem de çoklu bitki koruma ürünleri kullanımına dikkat edilmesi gerekmektedir. Bu molekül kullanımı sırasında alternatif olarak yerine geçebilecek daha düşük DNA affinitesi ve toksisitesi olan bitki koruma ürünleri tercih edilebilir.

Keywords

• moleküler docking
• alfa-sipermetrin
• malathion
• quinclorac
• roundup(glyphosate)

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.

Keywords

• molecular docking
• alpha cypermethrin
• malathion
• quinclorac
• roundup (glyphosate)
• : moleküler docking
• alfa-sipermetrin
• moleküler docking

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