Abstract
An increasing occurrence of resistance in insect pests and high mammal toxicity exhibited by common pesticides increase the need for new alternative molecules. Among these alternatives, bioinsecticides are considered to be environmentally friendly and safer than synthetic insecticides. Particularly, plant extracts have shown great potential in laboratory conditions. However, the lack of studies that confirm their mechanisms of action diminishes their potential applications on a large scale. Previously, we have reported the insect growth regulator and insecticidal activities of secondary metabolites isolated from plants of the Calceolaria genus. Herein, we report an in silico study of compounds isolated from Calceolaria against acetylcholinesterase, prophenoloxidase, and ecdysone receptor. The molecular docking results are consistent with the previously reported experimental results, which were obtained during the bioevaluation of Calceolaria extracts. Among the compounds, phenylethanoid glycosides, such as verbascoside, exhibited good theoretical affinity to all the analyzed targets. In light of these results, we developed an index to evaluate potential multitarget insecticides based on docking scores.
Highlights
The continuous growth of the world population has created an enormous pressure to satisfy the global demand for agricultural products
The challenges include the depletion of soil fertility, the constant depredation of natural soils to convert them into agricultural ecosystems, and the ability of the arthropods to obtain resistance against traditional insecticidal controls
To compare the multitarget index of the analyzed compounds, we propose a virtual multitarget index, which was calculated for the three insect targets (EcR, PPO, and DmAChE) using formula (1): vMTi =
Summary
The continuous growth of the world population has created an enormous pressure to satisfy the global demand for agricultural products. The challenges include the depletion of soil fertility, the constant depredation of natural soils to convert them into agricultural ecosystems, and the ability of the arthropods to obtain resistance against traditional insecticidal controls. Insecticides have been used for combating insect pests, mainly to increase the yield of food production among other agricultural products. There are records that describe the use of different types of products to combat insect pests [1]. It is known that various nonspecific agents have been used, such as sulfur and poisonous natural extracts, organochlorines, organophosphates, carbamates, pyrethroids, and rotenoids, among others, and compounds, which are designed and synthesized against enzymatic systems of arthropods. The increasing need for agricultural goods has resulted in misutilization of insecticides, and this has led to the use of a higher concentration of insecticides or to the need for more toxic products
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