التفاصيل البيبلوغرافية
| العنوان: |
Exploring Natural Alkaloids from Brazilian Biodiversity as Potential Inhibitors of the Aedes aegypti Juvenile Hormone Enzyme: A Computational Approach for Vector Mosquito Control. |
| المؤلفون: |
Costa, Renato Araújo da, Costa, Andréia do Socorro Silva da, Rocha, João Augusto Pereira da, Lima, Marlon Ramires da Costa, Rocha, Elaine Cristina Medeiros da, Nascimento, Fabiana Cristina de Araújo, Gomes, Anderson José Baia, Rego, José de Arimatéia Rodrigues do, Brasil, Davi do Socorro Barros |
| المصدر: |
Molecules; Oct2023, Vol. 28 Issue 19, p6871, 16p |
| مصطلحات موضوعية: |
AEDES aegypti, MOSQUITO control, JUVENILE hormones, MOSQUITO vectors, VECTOR control, BIOLOGICAL insecticides |
| مستخلص: |
This study explores the potential inhibitory activity of alkaloids, a class of natural compounds isolated from Brazilian biodiversity, against the mJHBP enzyme of the Aedes aegypti 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 Aedes aegypti mosquitoes. These results could stimulate the development of new vector control agents that are more efficient and environmentally friendly. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
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