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Biomolecules 2018, 8(4), 121; https://doi.org/10.3390/biom8040121

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

Benjamín Franklin 45, Cuauhtémoc, Mexico City 06140, Mexico
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Received: 28 September 2018 / Revised: 18 October 2018 / Accepted: 19 October 2018 / Published: 23 October 2018
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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. View Full-Text
Keywords: molecular docking; bioinsecticides; structure–activity relationship; phenylethanoid glycosides; Calceolaria; multitarget molecular docking; bioinsecticides; structure–activity relationship; phenylethanoid glycosides; Calceolaria; multitarget
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Loza-Mejía, M.A.; Salazar, J.R.; Sánchez-Tejeda, J.F. In Silico Studies on Compounds Derived from Calceolaria: Phenylethanoid Glycosides as Potential Multitarget Inhibitors for the Development of Pesticides. Biomolecules 2018, 8, 121.

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