Network Pharmacology and Molecular Docking Studies to Explore Mechanistic Insights of Bonnisan, used for Treatment of Infantile Colic

Infants with infantile colic, a common gastrointestinal condition, wail uncontrollably and in a painful manner. The molecular mechanism of action of the Ayurvedic proprietary compound bonnisan, which has been used traditionally to improve infant digestion, has not yet been fully studied. Therefore, this study intended to investigate the mechanism of action of Bonnisan in infantile colic utilizing network pharmacological and molecular docking techniques. Bonnisan's active phytoconstituents were found in online databases and literature. KEGG-pathway analysis, genes ontology (GO) enrichment, proteins-protein interactions (PPI) analysis, and network pharmacology were used to predict the target. Additionally, studies using molecular docking were conducted to investigate ligand-target interaction. A total of 62 bioactive compounds and 85 potential targets were yielded, out of which major proteins such as PTGS2, NOS2, TNF, and HTR3A were found to be closely associated with coindexing colic-related inflammation, pain modulation, and gut motility. For KEGG pathway analysis, the enrichment in pathways that were significant included PI3K-Akt signaling, neuroactive ligand-receptor interaction, serotonergic synapse, and inflammatory pathways related to the pathophysiology of colic. Molecular docking results demonstrated strong binding of ligands to targets: oleanolic acid (-9.2 kcal mol-1, PTGS2), ursolic acid (-8.7 kcal mol-1, TNF) and linalool (-7.5 kcal mol-1, HTR3A) were the major bioactive compounds for the observed changes. The study mechanistically explains the effects of Bonnisan's multiple-target pharmacological activities in managing infantile colic, most notably with anti-inflammatory, gut motility regulation, and neuromodulatory actions. These computational predictions require more experimental validation and eventually enhance their clinical applicability.