Investigation of the effect of some pesticides on human dna by quantum chemical calculations and molecular docking method

In this study, density functional theory (DFT) and molecular docking analyses were employed to evaluate the potential effects of selected pesticides on human DNA. DFT calculations were performed to investigate the structural and electronic properties of pesticide molecules, and molecular optimization was conducted to determine their most stable conformations. Theoretical vibrational band assignments were carried out to provide spectral data comparable to experimental findings. To assess the electronic characteristics, HOMO-LUMO energy values were calculated, offering insights into the chemical reactivity and stability of the pesticides. Additionally, transition probabilities and oscillator strengths were determined to examine the electronic transitions of the selected compounds. Mulliken charge analysis was conducted to evaluate atomic charge distribution, while molecular electrostatic potential (MEP) maps were generated to visualize reactive regions. Molecular docking studies were performed to identify the binding sites and affinities of pesticides with human DNA, elucidating their potential interaction mechanisms. Furthermore, ADME (Absorption, Distribution, Metabolism, and Excretion) analyses were carried out to assess the pharmacokinetic properties and toxicological profiles of the studied pesticides. The findings provide valuable insights into the potential genotoxic effects of pesticides and their interactions with genetic material, contributing to a deeper understanding of their biological impact.