Exploration of alpha-glucosidase inhibitors: A comprehensive in silico approach targeting a large set of triazole derivatives.

Autor: Abchir O; Laboratory of Analytical and Molecular Chemistry, Chemistry, Research, and Development, Sciences and Applications, Faculty of Sciences Ben M'Sik, Hassan II University of Casablanca, Sidi Othman, Casablanca, Morocco., Khedraoui M; Laboratory of Analytical and Molecular Chemistry, Chemistry, Research, and Development, Sciences and Applications, Faculty of Sciences Ben M'Sik, Hassan II University of Casablanca, Sidi Othman, Casablanca, Morocco., Yamari I; Laboratory of Analytical and Molecular Chemistry, Chemistry, Research, and Development, Sciences and Applications, Faculty of Sciences Ben M'Sik, Hassan II University of Casablanca, Sidi Othman, Casablanca, Morocco., Nour H; Laboratory of Analytical and Molecular Chemistry, Chemistry, Research, and Development, Sciences and Applications, Faculty of Sciences Ben M'Sik, Hassan II University of Casablanca, Sidi Othman, Casablanca, Morocco., Errougui A; Laboratory of Analytical and Molecular Chemistry, Chemistry, Research, and Development, Sciences and Applications, Faculty of Sciences Ben M'Sik, Hassan II University of Casablanca, Sidi Othman, Casablanca, Morocco., Samadi A; Department of Chemistry, College of Science, United Arab Emirates University, Al Ain, United Arab Emirates., Chtita S; Laboratory of Analytical and Molecular Chemistry, Chemistry, Research, and Development, Sciences and Applications, Faculty of Sciences Ben M'Sik, Hassan II University of Casablanca, Sidi Othman, Casablanca, Morocco.
Jazyk: angličtina
Zdroj: PloS one [PLoS One] 2024 Sep 06; Vol. 19 (9), pp. e0308308. Date of Electronic Publication: 2024 Sep 06 (Print Publication: 2024).
DOI: 10.1371/journal.pone.0308308
Abstrakt: Background: The increasing prevalence of diabetes and the side effects associated with current medications necessitate the development of novel candidate drugs targeting alpha-glucosidase as a potential treatment option.
Methods: This study employed computer-aided drug design techniques to identify potential alpha-glucosidase inhibitors from the PubChem database. Molecular docking was used to evaluate 81,197 compounds, narrowing the set for further analysis and providing insights into ligand-target interactions. An ADMET study assessed the pharmacokinetic properties of these compounds, including absorption, distribution, metabolism, excretion, and toxicity. Molecular dynamics simulations validated the docking results.
Results: 9 compounds were identified as potential candidate drugs based on their ability to form stable complexes with alpha-glucosidase and their favorable pharmacokinetic profiles, three of these compounds were subjected to the molecular dynamics, which showed stability throughout the entire 100 ns simulation.
Conclusion: These findings suggest promising new alpha-glucosidase inhibitors for diabetes treatment. Further validation through in vitro and in vivo studies is recommended to confirm their efficacy and safety.
Competing Interests: NO authors have competing interests
(Copyright: © 2024 Abchir et al. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.)
Databáze: MEDLINE
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