Use of molecular andIn Silicobioinformatic 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.

In Silico Studies on Compounds Derived from Calceolaria: Phenylethanoid Glycosides as Potential Multitarget Inhibitors for the Development of Pesticides

“…Among the compounds with better PPO binding, the best are flavonoids and phenylethanoid glycosides. The results are in agreement with several previous in vitro and in silico studies [10,51,52,53,54,55] in which most tyrosinase inhibitors possess a phenol moiety as the pharmacophore. Among them, flavonoids appear as effective competitive inhibitors of this enzyme.…”

Neurotoxic Effects of Linalool and β-Pinene on Tribolium castaneum Herbst

“…The use of molecular tools together with in silico approaches assists in gaining insight into toxicity mechanisms [ 29 , 30 , 31 ]. In this investigation, in addition to evaluating gene expression, the interactions of two monoterpenes with important proteins in neurotransmission were also studied.…”

“…The best model generated by each prediction server was selected to validate the model quality [ 33 ]. The quality of the models was evaluated using the RAMPAGE [ 53 ], ProQ (Protein Quality Predictor), and QMEAN [ 31 , 54 ]. The best structure of each protein obtained after the validation procedure was subjected to structural analysis using the molecular graphics system PyMOL [ 33 ] and saved in the Protein Model DataBase (PMDB) [ 32 ].…”

Structural and biochemical assessment of the molecular binding of hexylresorcinol to insect immune phenoloxidase: A quest for a new insecticidal activity

“…Phenoloxidase is a copper binding oxidative enzyme that mediates the initial steps of melanin production (Klabunde et al 1998). It is an example of multicopper oxidases, which occur across all organisms, being found in bacteria, fungi, plants, and animals (Aloui et al 2014), but having different physiological functions in each. These enzymes are oxydorductases involved in electron transport, which reduce the dioxygen into water (Lerch et al 1986).…”