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.
Objective: Diabetes is a disease that occurs due to pancreatic β cells failing to produce enough insulin or the inability to use the produced insulin effectively in the body. According to the data of the IDF diabetes atlas, it has been reported that there are 537 million diabetic patients aged 20-79 worldwide in 2021 and this number is expected to reach 643 million in 2030 and 783 million in 2045. To control diabetes at such a severe level, scientists are trying to find various treatment methods. One of them is natural treatments. In this study, the affinity values of quercetin, gallic acid, oleanolic acid and ursolic acid, which have antidiabetic properties, to diabetes-related renin, cathepsin-d, T-PA, leptin, MASP-2, FABP4 proteins were investigated. Methods: For molecular docking analysis, unwanted residues and chains were deleted from the proteins with UCSF Chimera 1.15 software and prepared for docking by adding polar hydrogen atoms. Next, quercetin, gallic acid, oleanolic acid and ursolic acid used as ligands were brought to minimum energy conformation. Protein and ligands prepared for molecular docking were analyzed with Autodock Tools 1.5.6 software. Molecular docking results were viewed with BIOVIA Discovery Studio and protein plus software. Moreover, pkCSM software was used for ADME analysis. Conclusion: As a result, quercetin was found to be more effective than the other three flavonoids.
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