In Silico Studies of Lamiaceae Diterpenes with Bioinsecticide Potential against Aphis gossypii and Drosophila melanogaster
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 tox...
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| Veröffentlicht in: | Molecules (Basel, Switzerland) Switzerland), 2021-02, Vol.26 (3), p.766, Article 766 |
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| creator | Rodrigues, Gabriela Cristina Soares dos Santos Maia, Mayara Silva Cavalcanti, Andreza Barbosa de Sousa, Natalia Ferreira Scotti, Marcus Tullius Scotti, Luciana |
| description | 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. |
| doi_str_mv | 10.3390/molecules26030766 |
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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.</description><identifier>ISSN: 1420-3049</identifier><identifier>EISSN: 1420-3049</identifier><identifier>DOI: 10.3390/molecules26030766</identifier><identifier>PMID: 33540716</identifier><language>eng</language><publisher>BASEL: Mdpi</publisher><subject>Agricultural products ; Amino Acid Sequence ; Animals ; Aphids - metabolism ; Aphis gossypii ; Biochemistry & Molecular Biology ; bioinsecticides ; Chemistry ; Chemistry, Multidisciplinary ; Chitinase ; Commercialization ; Computer Simulation ; Diterpenes ; Diterpenes - chemistry ; docking ; Drosophila melanogaster ; Drosophila melanogaster - metabolism ; Enzymes ; Fruit flies ; Fruits ; Gene expression ; Hormones ; Humans ; Insect Proteins - chemistry ; Insect Proteins - metabolism ; Insecticides ; Insecticides - chemistry ; Insects ; Lamiaceae ; Lamiaceae - chemistry ; Life Sciences & Biomedicine ; Machine Learning ; Metabolism ; Models, Molecular ; Nontarget organisms ; Pesticides ; Physical Sciences ; Plant extracts ; Protein Conformation ; Proteins ; Science & Technology ; Structural analysis ; Toxicity ; virtual screening</subject><ispartof>Molecules (Basel, Switzerland), 2021-02, Vol.26 (3), p.766, Article 766</ispartof><rights>2021. This work is licensed under http://creativecommons.org/licenses/by/3.0/ (the “License”). 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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.</description><subject>Agricultural products</subject><subject>Amino Acid Sequence</subject><subject>Animals</subject><subject>Aphids - metabolism</subject><subject>Aphis gossypii</subject><subject>Biochemistry & Molecular Biology</subject><subject>bioinsecticides</subject><subject>Chemistry</subject><subject>Chemistry, Multidisciplinary</subject><subject>Chitinase</subject><subject>Commercialization</subject><subject>Computer Simulation</subject><subject>Diterpenes</subject><subject>Diterpenes - chemistry</subject><subject>docking</subject><subject>Drosophila melanogaster</subject><subject>Drosophila melanogaster - metabolism</subject><subject>Enzymes</subject><subject>Fruit flies</subject><subject>Fruits</subject><subject>Gene expression</subject><subject>Hormones</subject><subject>Humans</subject><subject>Insect Proteins - 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metabolism</topic><topic>Aphis gossypii</topic><topic>Biochemistry & Molecular Biology</topic><topic>bioinsecticides</topic><topic>Chemistry</topic><topic>Chemistry, Multidisciplinary</topic><topic>Chitinase</topic><topic>Commercialization</topic><topic>Computer Simulation</topic><topic>Diterpenes</topic><topic>Diterpenes - chemistry</topic><topic>docking</topic><topic>Drosophila melanogaster</topic><topic>Drosophila melanogaster - metabolism</topic><topic>Enzymes</topic><topic>Fruit flies</topic><topic>Fruits</topic><topic>Gene expression</topic><topic>Hormones</topic><topic>Humans</topic><topic>Insect Proteins - chemistry</topic><topic>Insect Proteins - metabolism</topic><topic>Insecticides</topic><topic>Insecticides - chemistry</topic><topic>Insects</topic><topic>Lamiaceae</topic><topic>Lamiaceae - chemistry</topic><topic>Life Sciences & Biomedicine</topic><topic>Machine Learning</topic><topic>Metabolism</topic><topic>Models, Molecular</topic><topic>Nontarget organisms</topic><topic>Pesticides</topic><topic>Physical Sciences</topic><topic>Plant extracts</topic><topic>Protein Conformation</topic><topic>Proteins</topic><topic>Science & Technology</topic><topic>Structural analysis</topic><topic>Toxicity</topic><topic>virtual screening</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Rodrigues, Gabriela Cristina Soares</creatorcontrib><creatorcontrib>dos Santos Maia, Mayara</creatorcontrib><creatorcontrib>Silva Cavalcanti, Andreza Barbosa</creatorcontrib><creatorcontrib>de Sousa, Natalia Ferreira</creatorcontrib><creatorcontrib>Scotti, Marcus Tullius</creatorcontrib><creatorcontrib>Scotti, Luciana</creatorcontrib><collection>Web of Science Core Collection</collection><collection>Science Citation Index Expanded</collection><collection>Web of Science - 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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.</abstract><cop>BASEL</cop><pub>Mdpi</pub><pmid>33540716</pmid><doi>10.3390/molecules26030766</doi><tpages>39</tpages><orcidid>https://orcid.org/0000-0003-4863-8057</orcidid><orcidid>https://orcid.org/0000-0002-9969-0325</orcidid><orcidid>https://orcid.org/0000-0003-1866-4107</orcidid><oa>free_for_read</oa></addata></record> |
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| subjects | Agricultural products Amino Acid Sequence Animals Aphids - metabolism Aphis gossypii Biochemistry & Molecular Biology bioinsecticides Chemistry Chemistry, Multidisciplinary Chitinase Commercialization Computer Simulation Diterpenes Diterpenes - chemistry docking Drosophila melanogaster Drosophila melanogaster - metabolism Enzymes Fruit flies Fruits Gene expression Hormones Humans Insect Proteins - chemistry Insect Proteins - metabolism Insecticides Insecticides - chemistry Insects Lamiaceae Lamiaceae - chemistry Life Sciences & Biomedicine Machine Learning Metabolism Models, Molecular Nontarget organisms Pesticides Physical Sciences Plant extracts Protein Conformation Proteins Science & Technology Structural analysis Toxicity virtual screening |
| title | In Silico Studies of Lamiaceae Diterpenes with Bioinsecticide Potential against Aphis gossypii and Drosophila melanogaster |
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