Identification of natural phytochemicals as AKT2 inhibitors using molecular docking and dynamics simulations as potential cancer therapeutics.

ABSTRACT: The PI3K/AKT/mTOR pathway is central in regulating key cellular processes such as proliferation, survival, metabolism, and angiogenesis. Dysregulation of this pathway, particularly in the AKT2 isoform, is commonly observed in cancers such as breast, ovarian, and pancreatic cancers, leading to enhanced tumor progression, metastasis, and therapeutic resistance. Therefore, targeting AKT2 for inhibition is a promising strategy for cancer therapy. This study utilized molecular docking and dynamics simulations to identify natural phytochemicals that inhibit AKT2. Molecular docking results revealed that millettone (CID 442810) exhibited the highest binding affinity to AKT2, with a docking score of -9.5 kcal/mol, followed by uzarigenin (CID 92760), dihydrobiochanin A (CID 439784), and abyssinone I

SUBMITTER: Paul JK 

PROVIDER: S-EPMC11783009 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature