Integrating Network Pharmacology and Molecular Docking to Investigate the Action Mechanism of Poria Almond and Liquorice Decoction in Chronic Heart Failure: A Computational Prediction Study.

Chronic heart failure (CHF) represents the end-stage progression of cardiac diseases, and its prognosis remains suboptimal. Poria Almond and Liquorice decoction(PALD), a traditional Chinese herbal formula, has demonstrated therapeutic efficacy in cardiovascular diseases, underscoring its promising potential for CHF management. Nevertheless, the underlying mechanisms of its action in CHF remain elusive. First, a herb-component-target network was constructed to systematically identify the bioactive components of PALD and their potential protein targets. Concurrently, a protein-protein interaction (PPI) network was established to pinpoint key protein targets and core active ingredients in the CHF. Molecular docking was employed to validate the interactions between the primary active components of PALD and the predicted candidate targets. To further corroborate these findings, molecular docking was conducted. Furthermore, the R language was utilized for KEGG, GO, and DO enrichment analyses. Integrated bioinformatics and network pharmacology approaches predicted cerevisterol, licochalcone B, and hederagenin as core therapeutic candidates interacting with key signaling regulators such as SRC, PIK3CD, and PIK3CA. Molecular docking further validated potential binding of these compounds to inflammatory targets IL-6 and IL-1B, with cerevisterol showing binding energies of -6.227 kcal/mol (IL-6) and -6.607 kcal/mol (IL-1B), and hederagenin exhibiting -6.139 kcal/mol (IL-6) and -7.500 kcal/mol (IL-1B)-all values below the -6 kcal/mol threshold indicative of stable binding. These computational results suggest that PALD may exert multi-target effects against CHF-associated pathways, potentially through modulation of IL6/IL-1B-mediated inflammatory responses. By integrating network pharmacology, bioinformatics, and molecular docking, this study proposes a novel predictive framework suggesting that PALD may alleviate CHF by modulating the PI3K-AKT pathway and IL-6/IL-1B signaling to improve coronary artery function. While these findings are derived from computational models and require experimental confirmation, they provide a focused mechanistic hypothesis and a valuable roadmap for future in vitro and in vivo research into this traditional formula. PALD-derived bioactive constituents-cerevisterol, licochalcone B, and hederagenin- ameliorate coronary hemodynamics in chronic heart failure through coordinated inhibition of IL-6/IL-1Bmediated inflammatory responses and activation of PI3K/AKT signaling pathway. All proposed mechanisms are predictive and must be interpreted a.