In Silico Studies of Lamiaceae Diterpenes with Bioinsecticide Potential against Aphis gossypii and Drosophila melanogaster
| Autor: | Marcus Tullius Scotti, Andreza Barbosa Silva Cavalcanti, Luciana Scotti, Natália Ferreira de Sousa, Gabriela Cristina Soares Rodrigues, Mayara Dos Santos Maia |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
0106 biological sciences
In silico Pharmaceutical Science 01 natural sciences Analytical Chemistry lcsh:QD241-441 03 medical and health sciences lcsh:Organic chemistry Aphis gossypii Drug Discovery Melanogaster Physical and Theoretical Chemistry Organism 030304 developmental biology chemistry.chemical_classification 0303 health sciences Lamiaceae biology Traditional medicine bioinsecticides Organic Chemistry diterpenes biology.organism_classification virtual screening 010602 entomology Enzyme machine learning chemistry Chemistry (miscellaneous) Toxicity docking Molecular Medicine Drosophila melanogaster |
| Zdroj: | Molecules, Vol 26, Iss 766, p 766 (2021) Molecules Volume 26 Issue 3 |
| ISSN: | 1420-3049 |
| Popis: | Background: The growing demand for agricultural products has led to the misuse/overuse of insecticides resulting in the use of higher concentrations and the need for ever more toxic products. Ecologically, bioinsecticides are considered better and safer than synthetic insecticides they must be toxic to the target organism, yet with low or no toxicity to non-target organisms. Many plant extracts have seen their high insecticide potential confirmed under laboratory conditions, and in the search for plant compounds with bioinsecticidal activity, the Lamiaceae family has yielded satisfactory results. Objective: The aim of our study was to develop computer-assisted predictions for compounds with known insecticidal activity against Aphis gossypii and Drosophila melanogaster. Results and conclusion: Structure analysis revealed ent-kaurane, kaurene, and clerodane diterpenes as the most active, showing excellent results. We also found that the interactions formed by these compounds were more stable, or presented similar stability to the commercialized insecticides tested. Overall, we concluded that the compounds bistenuifolin L (1836) and bistenuifolin K (1931), were potentially active against A. gossypii enzymes and salvisplendin C (1086) and salvixalapadiene (1195), are potentially active against D. melanogaster. We observed and highlight that the diterpenes bistenuifolin L (1836), bistenuifolin K (1931), salvisplendin C (1086), and salvixalapadiene (1195), present a high probability of activity and low toxicity against the species studied. |
| Databáze: | OpenAIRE |
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