International Journal of Molecular Sciences, Год журнала: 2025, Номер 26(8), С. 3565 - 3565
Опубликована: Апрель 10, 2025
Head and neck squamous cell carcinoma (HNSCC) remains a major health burden, with abnormal activation of phosphatidylinositol 3-kinase alpha (PI3Kα) strongly implicated in its pathogenesis. Targeting PI3Kα represents promising therapeutic strategy. In this study, we employed structure-based virtual screening to identify natural small-molecule inhibitors PI3Kα. A total 12,800 molecules were screened, five compounds selected for further evaluation based on binding affinity interaction patterns. Pharmacokinetic properties assessed using ADMET predictions, molecular dynamics (MD) simulations conducted validate the stability. Among candidates, Apigetrin demonstrated favorable properties, high safety profile, stable within ATP-binding pocket These findings suggest that is inhibitor potential relevance HNSCC.
Язык: Английский