Jinal TANDEL, Usmangani CHHALOTİYA, Heta KACHHIYA, Ashish PATEL, Parth THAKOR, Jignesh PRAJAPATİ, Dweipayan GOSWAMİ
Journal of Research in Pharmacy - 2025;29(6):2610-2624
Molecular modeling is widely applied to study the interaction and binding affinity of biological activity of protein and peptide. Molecular dynamics simulation can provide valuable information in deciphering functional mechanisms of protein and other biomolecules, Caesalpinia bonduc (L) Roxb contains compounds that bind with estrogen receptors, PGs receptors, Oxytocin receptors, Alpha-adrenergic receptors, etc. which are found on the surface of myometrial cells that affect contractility. The present study focuses on understanding the molecular mechanism of bioactive compounds of Caesalpinia bonduc (L) Roxb for uterine contraction. The molecular docking of compounds that are present in Caesalpinia bonduc (L) Roxb named alpha caesalpin, beta caesalpin, epsilon caesalpin, caesalpin F, and Bonducellin were performed against 1FDS, 3S79, 1E3G, 3ERT targets. Molecular docking and dynamic simulation studies were established by applying Glide precision mode and Maestro respectively. The Molecular dynamic (MD) simulation was performed to analyse the stability and interactions of the bioactive compounds from Caesalpinia bonduc (L) Roxb leaf extract. Docking analysis for active biomarkers of Caesalpinia bonduc (L) Roxb with target proteins revealed compound binding towards selected proteins and activity against uterus contraction. Bonducellin exhibits the highest binding scores among all compounds, the remaining alpha caesalpin, epsilon caesalpin, beta caesalpin, and caesalpin F, were also found to have prominent binding towards selected proteins. This stabilization is achieved through strong and stable interactions, as evidenced by the MD simulation data. Among the compounds. The results suggest that Bonducellin and related compounds hold promise as multi-target Uterotonic agents, with potential applications in managing labour and reducing postpartum haemorrhage.
