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Pediatric pneumonia remains a leading cause of morbidity and mortality among children worldwide, necessitating the exploration of novel therapeutic interventions. Traditional Chinese Medicine (TCM) offers a rich repository of natural compounds with potential therapeutic benefits. In this study, we explore the role of the TCM-derived compound ADHPE ([(1S,3S)-3-acetoxy-5-(3,4-dihydroxyphenyl)-1-[2-(3,4-dihydroxyphenyl)ethyl]pentyl]) as a stabilizer of 14–3-3σ and p65 complex in pediatric pneumonia through a comprehensive in silico approach. Using virtual screening and molecular docking, we screen the TCM drug library and assess the binding affinity of ADHPE to key protein targets implicated in the pathogenesis of pediatric pneumonia-associated acute lung injury (ALI) and acute respiratory distress syndrome (ARDS). The stability and dynamics of the drug-target complexes are further evaluated through molecular dynamics (MD) simulations, providing insights into the interaction mechanisms at an atomic level. Additionally, we perform ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) analysis to predict the pharmacokinetic and safety profiles of ADHPE. Further, MM\GBSA, WaterMap, and Piper analyses were conducted to confirm the results. The findings from this study may pave the way for the development of effective TCM-based therapies for pediatric pneumonia, offering a promising alternative to current treatment modalities.
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