Structural basis and energy landscape of apigenin-induced cancer cell apoptosis mechanism in PI3K/Akt pathway
作者： Ruizhi Duan , Feifei Tian , Jiaoyang Sun
DOI: 10.1080/08927022.2015.1021346
关键词:
摘要: This study attempted to elucidate how apigenin (AGI) interferes with the PI3K/Akt pathway fulfill its anti-tumour activity by anchoring on ATP-binding pocket of PI3K and PDK1. The structural basis energetic property AGI ATP binding human PDK1 isoforms α, β, γ δ were investigated in detail homology modelling molecular docking. Free energy calculations dynamics simulations revealed that can cause less conformational entropy loss than upon possess same level stability ATP. Combining ADMET prediction, was evaluated as a strong ATP-competitive inhibitor good pharmacokinetics profile.
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