Deciphering Multitarget Mechanisms of Cardiac Glycosides in Acute Myeloid Leukemia Using a Network Pharmacology and Molecular Docking - PubMed
4 hours ago
- #molecular docking
- #network pharmacology
- #drug repurposing
- Cardiac glycosides (CGs), such as proscillaridin (PSN) and ouabain (OUA), show potential for treating Acute Myeloid Leukemia (AML) by targeting leukemic stem cells (LSCs), which are associated with relapse and resistance.
- A computational approach combining network pharmacology, bioinformatics, and molecular docking identified 17 shared core targets of PSN and OUA in AML, linked to pathways involving cell growth, apoptosis, and motility.
- Protein-protein interaction analysis highlighted 10 hub targets, including MTOR and PTGS2, which are interconnected and relevant to clinical outcomes in AML.
- Molecular docking and dynamics simulations demonstrated high-affinity binding of PSN and OUA to MTOR and PTGS2, with in vitro validation confirming suppression of related downstream signaling pathways.
- The study proposes a framework for drug repurposing that can accelerate the development of novel therapeutic strategies for AML by elucidating multitarget mechanisms of CGs.