公共化学
虚拟筛选
肾葡萄糖重吸收
化学
2型糖尿病
药理学
医学
糖尿病
生物化学
药物发现
内分泌学
作者
Ana Karen Estrada,Domingo Méndez-Álvarez,Alfredo Juárez-Saldívar,Edgar E. Lara-Ramírez,Ana Verónica Martínez-Vázquez,Juan Carlos Villalobos-Rocha,Isidro Palos,Eyrá Ortiz-Pérez,Gildardo Rivera
出处
期刊:Medicinal Chemistry
日期:2023-12-01
卷期号:19 (10): 1049-1060
标识
DOI:10.2174/1573406419666230803122020
摘要
Background: 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.
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