title: Computational interaction analysis of organophosphorus pesticides with different metabolic proteins in humans.
abstract: 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: 3LII, 3NXU, 4GTU, 2XJ1 and 1YXA 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.
authors.affiliation: Pesticides Research & Sensors Laboratory, Department of Physics, Hindustan College of Science and Technology, Farah, Mathura-281122 (U.P.) India;
authors.forename: Amit Kumar
authors.initials: AK
authors.lastname: Sharma
authors.forename: Karuna
authors.initials: K
authors.lastname: Gaur
authors.forename: Rajeev Kumar
authors.initials: RK
authors.lastname: Tiwari
authors.forename: Mulayam Singh
authors.initials: MS
authors.lastname: Gaur
keywords: Homo sapiens; acetylcholinesterases; comparative analysis; docking; modeling; organophosphorus pesticides; toxicity analysis
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