Exploring Natural Alkaloids from Brazilian Biodiversity as Potential Inhibitors of the <i>Aedes aegypti</i> Juvenile Hormone Enzyme: A Computational Approach for Vector Mosquito Control
This study explores the potential inhibitory activity of alkaloids, a class of natural compounds isolated from Brazilian biodiversity, against the mJHBP enzyme of the <i>Aedes aegypti</i> mosquito. This mosquito is a significant vector of diseases such as dengue, zika, and chikungunya. T...
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-09-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/28/19/6871 |
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| author | Renato Araújo da Costa Andréia do Socorro Silva da Costa João Augusto Pereira da Rocha Marlon Ramires da Costa Lima Elaine Cristina Medeiros da Rocha Fabiana Cristina de Araújo Nascimento Anderson José Baia Gomes José de Arimatéia Rodrigues do Rego Davi do Socorro Barros Brasil |
| author_facet | Renato Araújo da Costa Andréia do Socorro Silva da Costa João Augusto Pereira da Rocha Marlon Ramires da Costa Lima Elaine Cristina Medeiros da Rocha Fabiana Cristina de Araújo Nascimento Anderson José Baia Gomes José de Arimatéia Rodrigues do Rego Davi do Socorro Barros Brasil |
| author_sort | Renato Araújo da Costa |
| collection | DOAJ |
| description | This study explores the potential inhibitory activity of alkaloids, a class of natural compounds isolated from Brazilian biodiversity, against the mJHBP enzyme of the <i>Aedes aegypti</i> mosquito. This mosquito is a significant vector of diseases such as dengue, zika, and chikungunya. The interactions between the ligands and the enzyme at the molecular level were evaluated using computational techniques such as molecular docking, molecular dynamics (MD), and molecular mechanics with generalized Born surface area (MMGBSA) free energy calculation. The findings suggest that these compounds exhibit a high binding affinity with the enzyme, as confirmed by the binding free energies obtained in the simulation. Furthermore, the specific enzyme residues that contribute the most to the stability of the complex with the compounds were identified: specifically, Tyr33, Trp53, Tyr64, and Tyr129. Notably, Tyr129 residues were previously identified as crucial in the enzyme inhibition process. This observation underscores the significance of the research findings and the potential of the evaluated compounds as natural insecticides against <i>Aedes aegypti</i> mosquitoes. These results could stimulate the development of new vector control agents that are more efficient and environmentally friendly. |
| first_indexed | 2024-03-10T21:40:04Z |
| format | Article |
| id | doaj.art-a70a68c5611f402bb52e0ab23c186bf2 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T21:40:04Z |
| publishDate | 2023-09-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-a70a68c5611f402bb52e0ab23c186bf22023-11-19T14:46:43ZengMDPI AGMolecules1420-30492023-09-012819687110.3390/molecules28196871Exploring Natural Alkaloids from Brazilian Biodiversity as Potential Inhibitors of the <i>Aedes aegypti</i> Juvenile Hormone Enzyme: A Computational Approach for Vector Mosquito ControlRenato Araújo da Costa0Andréia do Socorro Silva da Costa1João Augusto Pereira da Rocha2Marlon Ramires da Costa Lima3Elaine Cristina Medeiros da Rocha4Fabiana Cristina de Araújo Nascimento5Anderson José Baia Gomes6José de Arimatéia Rodrigues do Rego7Davi do Socorro Barros Brasil8Laboratory of Biosolutions and Bioplastics of the Amazon, Graduate Program in Science and Environment, Institute of Exact and Natural Sciences, Federal University of Pará (UFPA), Belém 66075-110, PA, BrazilLaboratory of Biosolutions and Bioplastics of the Amazon, Graduate Program in Science and Environment, Institute of Exact and Natural Sciences, Federal University of Pará (UFPA), Belém 66075-110, PA, BrazilGraduate Program in Chemistry, Federal University of Pará (UFPA), Belém 66075-110, PA, BrazilLaboratory of Molecular Biology, Evolution and Microbiology, Federal Institute of Education, Science and Technology of Pará (IFPA) Campus Abaetetuba, Abaetetuba 68440-000, PA, BrazilGraduate Program in Chemistry, Federal University of Pará (UFPA), Belém 66075-110, PA, BrazilLaboratory of Biosolutions and Bioplastics of the Amazon, Graduate Program in Science and Environment, Institute of Exact and Natural Sciences, Federal University of Pará (UFPA), Belém 66075-110, PA, BrazilLaboratory of Molecular Biology, Evolution and Microbiology, Federal Institute of Education, Science and Technology of Pará (IFPA) Campus Abaetetuba, Abaetetuba 68440-000, PA, BrazilLaboratory of Biosolutions and Bioplastics of the Amazon, Graduate Program in Science and Environment, Institute of Exact and Natural Sciences, Federal University of Pará (UFPA), Belém 66075-110, PA, BrazilLaboratory of Biosolutions and Bioplastics of the Amazon, Graduate Program in Science and Environment, Institute of Exact and Natural Sciences, Federal University of Pará (UFPA), Belém 66075-110, PA, BrazilThis study explores the potential inhibitory activity of alkaloids, a class of natural compounds isolated from Brazilian biodiversity, against the mJHBP enzyme of the <i>Aedes aegypti</i> mosquito. This mosquito is a significant vector of diseases such as dengue, zika, and chikungunya. The interactions between the ligands and the enzyme at the molecular level were evaluated using computational techniques such as molecular docking, molecular dynamics (MD), and molecular mechanics with generalized Born surface area (MMGBSA) free energy calculation. The findings suggest that these compounds exhibit a high binding affinity with the enzyme, as confirmed by the binding free energies obtained in the simulation. Furthermore, the specific enzyme residues that contribute the most to the stability of the complex with the compounds were identified: specifically, Tyr33, Trp53, Tyr64, and Tyr129. Notably, Tyr129 residues were previously identified as crucial in the enzyme inhibition process. This observation underscores the significance of the research findings and the potential of the evaluated compounds as natural insecticides against <i>Aedes aegypti</i> mosquitoes. These results could stimulate the development of new vector control agents that are more efficient and environmentally friendly.https://www.mdpi.com/1420-3049/28/19/6871insecticide<i>Aedes aegypti</i> mosquitojuvenile hormonemolecular dynamicsfree energy |
| spellingShingle | Renato Araújo da Costa Andréia do Socorro Silva da Costa João Augusto Pereira da Rocha Marlon Ramires da Costa Lima Elaine Cristina Medeiros da Rocha Fabiana Cristina de Araújo Nascimento Anderson José Baia Gomes José de Arimatéia Rodrigues do Rego Davi do Socorro Barros Brasil Exploring Natural Alkaloids from Brazilian Biodiversity as Potential Inhibitors of the <i>Aedes aegypti</i> Juvenile Hormone Enzyme: A Computational Approach for Vector Mosquito Control Molecules insecticide <i>Aedes aegypti</i> mosquito juvenile hormone molecular dynamics free energy |
| title | Exploring Natural Alkaloids from Brazilian Biodiversity as Potential Inhibitors of the <i>Aedes aegypti</i> Juvenile Hormone Enzyme: A Computational Approach for Vector Mosquito Control |
| title_full | Exploring Natural Alkaloids from Brazilian Biodiversity as Potential Inhibitors of the <i>Aedes aegypti</i> Juvenile Hormone Enzyme: A Computational Approach for Vector Mosquito Control |
| title_fullStr | Exploring Natural Alkaloids from Brazilian Biodiversity as Potential Inhibitors of the <i>Aedes aegypti</i> Juvenile Hormone Enzyme: A Computational Approach for Vector Mosquito Control |
| title_full_unstemmed | Exploring Natural Alkaloids from Brazilian Biodiversity as Potential Inhibitors of the <i>Aedes aegypti</i> Juvenile Hormone Enzyme: A Computational Approach for Vector Mosquito Control |
| title_short | Exploring Natural Alkaloids from Brazilian Biodiversity as Potential Inhibitors of the <i>Aedes aegypti</i> Juvenile Hormone Enzyme: A Computational Approach for Vector Mosquito Control |
| title_sort | exploring natural alkaloids from brazilian biodiversity as potential inhibitors of the i aedes aegypti i juvenile hormone enzyme a computational approach for vector mosquito control |
| topic | insecticide <i>Aedes aegypti</i> mosquito juvenile hormone molecular dynamics free energy |
| url | https://www.mdpi.com/1420-3049/28/19/6871 |
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