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Exploration of alpha-glucosidase inhibitors: A comprehensive in silico approach targeting a large set of triazole derivatives.
Abchir, Oussama; Khedraoui, Meriem; Yamari, Imane; Nour, Hassan; Errougui, Abdelkbir; Samadi, Abdelouahid; Chtita, Samir.
Afiliación
  • 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.
PLoS One ; 19(9): e0308308, 2024.
Article en En | MEDLINE | ID: mdl-39241083
ABSTRACT

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.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Triazoles / Alfa-Glucosidasas / Simulación de Dinámica Molecular / Simulación del Acoplamiento Molecular / Inhibidores de Glicósido Hidrolasas Límite: Humans Idioma: En Revista: PLoS One Asunto de la revista: CIENCIA / MEDICINA Año: 2024 Tipo del documento: Article País de afiliación: Marruecos Pais de publicación: Estados Unidos
Texto completo
Añadir a Mi BVS
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XML
PubMed Links
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Triazoles / Alfa-Glucosidasas / Simulación de Dinámica Molecular / Simulación del Acoplamiento Molecular / Inhibidores de Glicósido Hidrolasas Límite: Humans Idioma: En Revista: PLoS One Asunto de la revista: CIENCIA / MEDICINA Año: 2024 Tipo del documento: Article País de afiliación: Marruecos Pais de publicación: Estados Unidos