Computational understanding of an Ayurveda formulation (Bala taila) in pediatric growth and development

ABSTRACT: Introduction: Bala taila , valued in Ayurveda for its Balya (~strength-promoting), Brimhana (~nourishing), and Rasayana (~rejuvenating) properties, has been traditionally employed in neonatal care through Abhyanga (~oleation). Its therapeutic relevance is attributed to phytoconstituents with potential systemic effects. Aim: This study explores the therapeutic potential of Bala taila bioactive compounds, targeting Insulin-like Growth Factor (IGF) and Epidermal Growth Factor (EGF) regulatory proteins using computational approaches. Materials and Methods: Network pharmacology was employed to map compound–target interactions using open-access databases, with visualization performed in Cytoscape. Protein structures of IGF regulator (PDB ID: 2OJ9) and EGF regulator (PDB ID: 7KXZ) were retrieved from the Protein Data Bank. Molecular docking was carried out using the Schrödinger suite, followed by molecular dynamics simulations, binding free energy estimation, and principal component analysis to assess complex stability and binding affinities. Results: Key compounds, including Cryptolepine, Liquiritigenin, Norboldine, and Kaempferol, exhibited strong docking scores, stable binding modes, and favorable thermodynamic profiles with both 2OJ9 and 7KXZ. These findings indicate their potential as modulators of growth-related signaling pathways. Conclusion: Bala taila phytoconstituents demonstrated stable interactions with IGF and EGF regulatory proteins, supporting their potential role in enhancing growth and development. Further, in vitro and in vivo studies are warranted to substantiate these computational insights.