In Silico Studies on Compounds Derived from <i>Calceolaria</i>: Phenylethanoid Glycosides as Potential Multitarget Inhibitors for the Development of Pesticides
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,...
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| Format: | Article |
| Language: | English |
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MDPI AG
2018-10-01
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| Series: | Biomolecules |
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| Online Access: | https://www.mdpi.com/2218-273X/8/4/121 |
| _version_ | 1811239702567583744 |
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| author | Marco A. Loza-Mejía Juan Rodrigo Salazar Juan Francisco Sánchez-Tejeda |
| author_facet | Marco A. Loza-Mejía Juan Rodrigo Salazar Juan Francisco Sánchez-Tejeda |
| author_sort | Marco A. Loza-Mejía |
| collection | DOAJ |
| description | 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 <i>Calceolaria</i> genus. Herein, we report an in silico study of compounds isolated from <i>Calceolaria</i> 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 <i>Calceolaria</i> 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. |
| first_indexed | 2024-04-12T13:05:47Z |
| format | Article |
| id | doaj.art-4aab5cf562654e3b80421ae420744040 |
| institution | Directory Open Access Journal |
| issn | 2218-273X |
| language | English |
| last_indexed | 2024-04-12T13:05:47Z |
| publishDate | 2018-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Biomolecules |
| spelling | doaj.art-4aab5cf562654e3b80421ae4207440402022-12-22T03:32:01ZengMDPI AGBiomolecules2218-273X2018-10-018412110.3390/biom8040121biom8040121In Silico Studies on Compounds Derived from <i>Calceolaria</i>: Phenylethanoid Glycosides as Potential Multitarget Inhibitors for the Development of PesticidesMarco A. Loza-Mejía0Juan Rodrigo Salazar1Juan Francisco Sánchez-Tejeda2Benjamín Franklin 45, Cuauhtémoc, Mexico City 06140, MexicoBenjamín Franklin 45, Cuauhtémoc, Mexico City 06140, MexicoBenjamín Franklin 45, Cuauhtémoc, Mexico City 06140, MexicoAn 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 <i>Calceolaria</i> genus. Herein, we report an in silico study of compounds isolated from <i>Calceolaria</i> 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 <i>Calceolaria</i> 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.https://www.mdpi.com/2218-273X/8/4/121molecular dockingbioinsecticidesstructure–activity relationshipphenylethanoid glycosides<i>Calceolaria</i>multitarget |
| spellingShingle | Marco A. Loza-Mejía Juan Rodrigo Salazar Juan Francisco Sánchez-Tejeda In Silico Studies on Compounds Derived from <i>Calceolaria</i>: Phenylethanoid Glycosides as Potential Multitarget Inhibitors for the Development of Pesticides Biomolecules molecular docking bioinsecticides structure–activity relationship phenylethanoid glycosides <i>Calceolaria</i> multitarget |
| title | In Silico Studies on Compounds Derived from <i>Calceolaria</i>: Phenylethanoid Glycosides as Potential Multitarget Inhibitors for the Development of Pesticides |
| title_full | In Silico Studies on Compounds Derived from <i>Calceolaria</i>: Phenylethanoid Glycosides as Potential Multitarget Inhibitors for the Development of Pesticides |
| title_fullStr | In Silico Studies on Compounds Derived from <i>Calceolaria</i>: Phenylethanoid Glycosides as Potential Multitarget Inhibitors for the Development of Pesticides |
| title_full_unstemmed | In Silico Studies on Compounds Derived from <i>Calceolaria</i>: Phenylethanoid Glycosides as Potential Multitarget Inhibitors for the Development of Pesticides |
| title_short | In Silico Studies on Compounds Derived from <i>Calceolaria</i>: Phenylethanoid Glycosides as Potential Multitarget Inhibitors for the Development of Pesticides |
| title_sort | in silico studies on compounds derived from i calceolaria i phenylethanoid glycosides as potential multitarget inhibitors for the development of pesticides |
| topic | molecular docking bioinsecticides structure–activity relationship phenylethanoid glycosides <i>Calceolaria</i> multitarget |
| url | https://www.mdpi.com/2218-273X/8/4/121 |
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