title: Use of molecular and in silico bioinformatic tools to investigate pesticide binding to insect (Lepidoptera) phenoloxidases (PO): insights to toxicological aspects.
abstract: In the present work, the promising bioinformatic tools, based on structure-affinity analysis, allowed to screen several pesticides supposed to bind to the insect immune Phenoloxidases (PO). First, the binding of aminoparathion, a reference compound, to the PO was structurally (3D) validated in accordance with previous reports. Second, using the same docking conditions, a range of pesticides was checked for their binding ability to the crystal 3D structure (PDB 3HSS) of the insect Manduca sexta (Lepidoptera) PO. The obtained data showed that many of the tested pesticides were able to bind, in silico, to M. sexta PO. The combination of in vitro (chemical and biochemical) and in silico (automated docking) approaches was found advantageous to elucidate the behavior of phenolic pesticides as substrate-analogues when binding to the active site of insect POs. Our findings emphasize new ecotoxicological aspects of pesticide residues in the agro-chemical and environmental circles.
authors.affiliation: a LIP-MB, INSAT, University of Carthage , Tunis , Tunisia.
authors.forename: Sarra
authors.initials: S
authors.lastname: Aloui
authors.forename: Faten
authors.initials: F
authors.lastname: Raboudi
authors.forename: Tesnim
authors.initials: T
authors.lastname: Ghazouani
authors.forename: Rachid
authors.initials: R
authors.lastname: Salghi
authors.forename: Mohamed Hedi
authors.initials: MH
authors.lastname: Hamdaoui
authors.forename: Sami
authors.initials: S
authors.lastname: Fattouch
mesh_terms: D000595:Amino Acid Sequence; D000818:Animals; D001516:Bees / Q000187:drug effects / Q000201:enzymology / Q000235:genetics*; D019476:Insect Proteins / Q000235:genetics* / Q000378:metabolism; D018402:Manduca / Q000187:drug effects / Q000201:enzymology / Q000235:genetics; D062105:Molecular Docking Simulation; D014442:Monophenol Monooxygenase / Q000235:genetics* / Q000378:metabolism; D009036:Moths / Q000187:drug effects / Q000201:enzymology / Q000235:genetics*; D010575:Pesticides / Q000737:chemistry / Q000494:pharmacology*; D010802:Phylogeny; D016415:Sequence Alignment; D017422:Sequence Analysis, DNA
chemical_list: D019476:Insect Proteins; D010575:Pesticides; D014442:Monophenol Monooxygenase
keywords: Phenoloxidase; insect; molecular docking; parathion methyl; pesticide