Theoretical calculations of the validity of the use of pyrethroids with synergistic substances from the lignan group

To prevent the resistance of insect pests to insecticides, one of the main problems in the protection of agricultural crops, rotation of the preparations, the joint introduction of active substances from different chemical groups, as well as the inclusion in the composition of preparations of compounds that enhance the biological activity of the active substances are applied. Such synergistic substances act on insect enzymes that inactivate the insecticide, allowing a much larger number of insecticide molecules to interact with the insect's cellular target, significantly increasing the effectiveness of drugs. Therefore, in order to study the validity of the use of synergistic substances from the benzodioxolane group together with pyrethroid insecticides, theoretical calculations have been carried out modeling the mechanisms of interaction of pyrethroids and benzodioxolane derivatives with insect cellular targets. It is calculated that only oxygen and carbon atoms of multiple bonds are most likely to participate in chemical interaction with electophilic reagents (such as gemma iron). Using quantum chemical calculations, the energies of formation of complexes of ligands with amino acids of the active center of the enzyme were obtained - some of these complexes turned out to be quite stable (the most stable was the complex with piperanyl butoxides, while complexes with episesamine and sesaminol had too high energy values). Models describing the blockade of active centers of enzymes inactivating pyrethroids by benzodioxolanes are proposed. The calculations showing the effectiveness of binding benzodioxolane pharmacophores to the active centers of insect oxygenases, allowing the use of such lignananes as synergistic substances, are presented. The theoretical calculations of the models of synergistic substances from the lignanane group together with pyrethroid insecticides make it possible to further experimental verification by subsequent biotesting of the proposed models on insect pests of agricultural plants.