Molecular Insights into Identification of Natural AKT1/mTOR Signaling Inhibitors from Veratrum Viride-Derived Alkaloids for Breast Cancer Treatment: A Comprehensive Analysis Using Network Pharmacology, Molecular Docking, and Molecular Dynamics

Key Points

• To explore alkaloids from Veratrum viride as potential inhibitors of AKT1/mTOR signaling in breast cancer.
• Conducted network pharmacology analysis to identify potential inhibitors.
• Used molecular docking to evaluate binding affinities of alkaloids.
• Performed molecular dynamics simulations to assess the stability of interactions.
• Identified jervine as a promising multi-target inhibitor against breast cancer.
• Preliminary findings suggest potential therapeutic efficacy that requires further validation.

Abstract