Exploring Natural Alkaloids from Brazilian Biodiversity as Potential Inhibitors of the Aedes aegypti Juvenile Hormone Enzyme: A Computational Approach for Vector Mosquito Control
-
Published:2023-09-29
Issue:19
Volume:28
Page:6871
-
ISSN:1420-3049
-
Container-title:Molecules
-
language:en
-
Short-container-title:Molecules
Author:
Costa Renato Araújo da12, Costa Andréia do Socorro Silva da1, Rocha João Augusto Pereira da34ORCID, Lima Marlon Ramires da Costa2, Rocha Elaine Cristina Medeiros da34, Nascimento Fabiana Cristina de Araújo1, Gomes Anderson José Baia2, Rego José de Arimatéia Rodrigues do1ORCID, Brasil Davi do Socorro Barros1
Affiliation:
1. Laboratory 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, Brazil 2. Laboratory of Molecular Biology, Evolution and Microbiology, Federal Institute of Education, Science and Technology of Pará (IFPA) Campus Abaetetuba, Abaetetuba 68440-000, PA, Brazil 3. Graduate Program in Chemistry, Federal University of Pará (UFPA), Belém 66075-110, PA, Brazil 4. Laboratory of Modeling and Computational Chemistry, Federal Institute of Education, Science and Technology of Pará (IFPA) Campus Bragança, Bragança 68600-000, PA, Brazil
Abstract
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.
Subject
Chemistry (miscellaneous),Analytical Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Molecular Medicine,Drug Discovery,Pharmaceutical Science
Reference78 articles.
1. (2023, May 18). Vector-Borne Diseases. Available online: https://www.who.int/news-room/fact-sheets/detail/vector-borne-diseases. 2. Discovery of Novel Natural Products for Mosquito Control;Engdahl;Parasites Vectors,2022 3. Zika, Chikungunya and Dengue: The Causes and Threats of New and Re-Emerging Arboviral Diseases;Teixeira;BMJ Glob. Health,2018 4. Past and Future Spread of the Arbovirus Vectors Aedes aegypti and Aedes albopictus;Kraemer;Nat. Microbiol.,2019 5. Ferreira, Q.R., Lemos, F.F., Moura, M.N., Nascimento, J.O., Novaes, A.F., Barcelos, I.S., Fernandes, L.A., Amaral, L.S., Barreto, F.K., and Melo, F.F. (2023). Role of the Microbiome in Aedes spp. Vector Competence: What Do We Know?. Viruses, 15.
|
|