Integrating Network Pharmacology and Molecular Docking to Investigate the ActionMechanism of Poria Almond and Liquorice Decoction in Chronic Heart Failure:A Computational Prediction Study
Randomized trial investigates the mechanism of Poria Almond and Liquorice decoction in chronic heart failure, indicating potential therapeutic benefits.
Key Points
This research aims to understand how Poria Almond and Liquorice decoction acts on chronic heart failure through network pharmacology and molecular docking.
Constructed a herb-component-target network to identify bioactive components of Poria Almond and Liquorice decoction.
Developed a protein-protein interaction network to find key protein targets.
Employed molecular docking to validate interactions between active compounds and candidate targets.
Predicted cerevisterol, licochalcone B, and hederagenin as core active compounds interacting with key proteins SRC, PIK3CD, and PIK3CA.
Cerevisterol showed binding energies of -6.227 kcal/mol and -6.607 kcal/mol with IL-6 and IL-1B, respectively.
Hederagenin exhibited binding energies of -6.139 kcal/mol and -7.500 kcal/mol with IL-6 and IL-1B, respectively.