Computational interaction analysis of organophosphorus pesticides with different metabolic proteins in humans
Amit Kumar Sharma
Karuna Gaur
Rajeev Kumar Tiwari
Mulayam Singh Gaur
摘要：Pesticides have the potential to leave harmful effects on humans, animals, other living organisms, and the environment. Several human metabolic proteins inhibited after exposure to organophosphorus pesticides absorbed through the skin, inhalation, eyes and oral mucosa, are most important targets for this interaction study. The crystal structure of five different proteins, PDBIDs: ME, 3NXU, 4GTU, 2XJ1 and IYXA in Homo sapiens (H. sapiens), interact with organophosphorus pesticides at the molecular level. The 3-D structures were found to be of good quality and validated through PROCHECK, ERRAT and ProSA servers. The results show that the binding energy is maximum -45.21 relative units of cytochrome P450 protein with phosmet pesticide. In terms of H-bonding, methyl parathion and parathion with acetylcholinesterase protein, parathion, methylparathion and phosmet with protein kinase C show the highest interaction. We conclude that these organophosphorus pesticides are more toxic and inhibit enzymatic activity by interrupting the metabolic pathways in H. sapiens.
机标关键词：differentorganophosphorus pesticidesanalysisinteractionenzymatic activitycrystal structureprotein kinase Cbinding energy
分类号：R114(卫生基础科学)
论文发表日期：2011-01-01
在线出版日期：2025-08-15（本平台首次上网日期，不代表文献的发表时间）
英文信息