Dihydroartemisinin binds human PI3K-β affinity pocket and forces flat conformation in P-loop MET783: A molecular dynamics study

•Artemisinin is indicated as antimalarial but now investigated as anti-cancer agents targeting PI3K/AKT.•Dihydroartemisinin (DHA), a derivative of artemisinin is a slow-binding, slow-dissociating p110-PI3K-β inhibitor.•DHA selectively partitions into p110-PI3K- β affinity pocket, and forces open conformation.•DHA also keeps catalytic pocket-M783 in a flat conformation, thus, forcing large displacement around the C2-domain.