How strong are the binding interactions of CGA and CA with PI3K, Akt and PDK1 compared with FDA-approved drugs?

Label:chem

Topic
Reliable docking energies (ΔG) should be comparable to those of clinically used inhibitors to indicate therapeutic potential.
Answer
Binding energies (AutoDock Vina) fall within or exceed the range reported for FDA-approved drugs (−5.6 to −6.9 kcal/mol): CGA binds Akt (−8.2 kcal/mol), PI3K (−8.5 kcal/mol) and PDK1 (−8.2 kcal/mol); CA binds Akt (−5.4 kcal/mol), PI3K (−6.2 kcal/mol) and PDK1 (−5.8 kcal/mol). These thermodynamically favorable values suggest high-affinity inhibition comparable to capivasertib (Akt inhibitor, −8.5 kcal/mol).
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