Molecular docking analyses of CYP450 monooxygenases of Tribolium castaneum (Herbst) reveal synergism of quercetin with paraoxon and tetraethyl pyrophosphate: in vivo and in silico studies

Abstract

<jats:title>Abstract</jats:title> <jats:p>Pest management in stored grain industry is a global issue due to the development of insecticide resistance in stored grain insect pests. Excessive use of insecticides at higher doses poses a serious threat of food contamination and residual toxicity for grain consumers. Since the development of new pesticide incurs heavy costs, identifying an effective synergist can provide a ready and economical tool for controlling resistant pest populations. Therefore, the synergistic property of quercetin with paraoxon and tetraethyl pyrophosphate has been evaluated against the larvae and adults of Tribolium castaneum (Herbst). Comparative molecular docking analyses were carried out to further identify the possible mechanism of synergism. It was observed that quercetin has no insecticidal when applied at the rate of 1.5 and 3.0 mg/g; however, a considerable synergism was observed when applied in combination with paraoxon. The comparative molecular docking analyses of CYP450 monooxygenase (CYP15A1, CYP6BR1, CYP6BK2, CYP6BK3) family were performed with quercetin, paraoxon and tetraethyl pyrophosphate which revealed considerable molecular interactions, predicting the inhibition of CYP450 isoenzyme by all three ligands. The study concludes that quercetin may be an effective synergist for organophosphate pesticides depending upon the dose and type of the compound. In addition, in silico analyses of the structurally diversified organophosphates can effectively differentiate the organophosphates which are synergistic with quercetin.</jats:p>

Effect of Ocimum sanctum Extract in Controlling Life Stages of Callosobruchus chinensis L.: An In-silico Approach

“…Inhibition of alpha amylase activity by an allergenic protein Ric C1 & Ric C3 from Ricinus communis was reported by Nascimento et al (2011). Ghaffar et al (2020) also revealed the inhibitory effect of quercetin, paraoxon and tetraethyl pyrophosphate on enzyme CYP450 isoenzyme of Tribolium casteneum. Another study by Gupta et al (2023) on insecticidal and detoxification activity of Acorus calamus and Lavandula angustifoli revealed that these plant extracts have the potential to inhibit Glutathione S Transferase activity of C. chinensis.…”

A drug design strategy based on molecular docking and molecular dynamics simulations applied to development of inhibitor against triple-negative breast cancer by Scutellarein derivatives

“…The molecular docking technique has utilized to mimic the interaction between a small molecule and a protein at the atomic level, providing insight into the underlying efficiency involved and allowing scientists to define the binding energy of small molecules in the binding region of target proteins [65][66][67]. The docking computations were conducted with the help of the program AutoDock (PyRx), and the binding energy of the peptide was determined.…”

Enzymes, Reacting with Organophosphorus Compounds as Detoxifiers: Diversity and Functions

“…In general, cytochromes are very often recruited within the body to detoxify various toxicants and/or xenobiotics [ 10 , 68 ]. Therefore, their effect on OPCs can be nonspecific, and their activity can be greatly reduced in comparison with other substrates or even inhibited by OPC alone [ 69 ] or in combination with other substances [ 70 ]. Nevertheless, compounds of a wide subclass of OPCs containing P=S bond (e.g., parathion [ 71 ], phosmet [ 72 ], diazinon [ 73 ], etc.)…”