Ligand-Based and Structure-Based Virtual Screening of New Sodium Glucose Cotransporter Type 2 Inhibitors

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AudienciaPúblico en generales_ES
CoberturaMéxicoes_ES
Fecha de ingreso2026-09-15T00:30:13Z
Fecha de publicación2023-01-01
ResumenBackground: Diabetes mellitus is a metabolic disease that causes multiple complications and common comorbidities, which decreases the quality of life for people affected by the disease. Sodium glucose cotransporter type 2 (SGLT2) participates in the reabsorption of 90% of glucose in the kidneys; therefore, it is an attractive drug target for controlling blood glucose levels. Objective: The aim in this work was to obtain new potential SGLT2 inhibitors. Methods: A ligand-based virtual screening (LBVS) from the ZINC15, PubChem and ChemSpider databases using the maximum common substructure (MCS) scaffold was performed. Result: A total of 341 compounds were obtained and analyzed by molecular docking on the active site of SGLT2. Subsequently, 15 compounds were selected for molecular dynamics (MD) simulation analysis. The compounds derived of spiroketal Sa1, Sa4, and Sa9 (≤ 3.5 Å) in complex with the receptor SGLT2 showed good stability during 120 ns of MD. Conclusion: These compounds are proposed as potential SGLT2 inhibitors, blood glucose.es_ES
Doihttps://doi.org/10.2174/1573406419666230803122020es_ES
URIhttps://riuat.uat.edu.mx/handle/123456789/2167
Idiomaeses_ES
EditorialBentham Science Publishers Ltd.es_ES
RelaciónMedicinal Chemistryes_ES
URL relacionadohttps://doi.org/10.2174/1573406419666230803122020es_ES
DerechosAcceso abierto (Metadatos de producción científica)es_ES
Licenciahttp://purl.org/coar/access_right/c_abf2es_ES
FuenteMedicinal Chemistry
TítuloLigand-Based and Structure-Based Virtual Screening of New Sodium Glucose Cotransporter Type 2 Inhibitorses_ES
TipoArtículoes_ES
ArbitradoHa sido Arbitradoes_ES
AutorEstrada, Ana Karen
AutorMendez-Alvarez, Domingo
AutorJuarez-Saldivar, Alfredo
AutorLara-Ramirez, Edgar E.
AutorMartinez-Vazquez, Ana Veronica
AutorVillalobos-Rocha, Juan Carlos
AutorPalos, Isidro
AutorOrtiz-Perez, Eyra
AutorRivera, Gildardo
AutorEstrada, Ana Karenes_ES
AutorMendez-Alvarez, Domingoes_ES
AutorJuarez-Saldivar, Alfredoes_ES
AutorLara-Ramirez, Edgar E.es_ES
AutorMartinez-Vazquez, Ana Veronicaes_ES
AutorVillalobos-Rocha, Juan Carloses_ES
AutorPalos, Isidroes_ES
AutorOrtiz-Perez, Eyraes_ES
AutorRivera, Gildardoes_ES
InstituciónUniversidad Autónoma de Tamaulipas
InstituciónUniversidad Autónoma de Tamaulipases_ES
Número10es_ES
Rango de páginas1049-1060es_ES
URL relacionadahttps://doi.org/10.2174/1573406419666230803122020
Tipo de artículoIndexado
Tipo de artículoIndexadoes_ES
Volumen19es_ES

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