TY - JOUR T1 - Computational discovery of uterotonic agents: Molecular docking and dynamic simulations of Caesalpinia bonduc phytoconstituents AU - Chhalotiya, Usmangani AU - Tandel, Jinal AU - Kachhiya, Heta AU - Patel, Ashish AU - Thakor, Parth AU - Prajapati, Jignesh AU - Goswami, Dweipayan PY - 2025 DA - November Y2 - 2025 DO - 10.12991/jrespharm.1798416 JF - Journal of Research in Pharmacy JO - J. Res. Pharm. PB - Marmara University WT - DergiPark SN - 2630-6344 SP - 2610 EP - 2624 VL - 29 IS - 6 LA - en AB - Molecular modeling is widely applied to study the interaction and binding affinity of biological activity ofprotein and peptide. Molecular dynamics simulation can provide valuable information in deciphering functionalmechanisms of protein and other biomolecules, Caesalpinia bonduc (L) Roxb contains compounds that bind with estrogenreceptors, PGs receptors, Oxytocin receptors, Alpha-adrenergic receptors, etc. which are found on the surface ofmyometrial cells that affect contractility. The present study focuses on understanding the molecular mechanism ofbioactive compounds of Caesalpinia bonduc (L) Roxb for uterine contraction. The molecular docking of compounds thatare present in Caesalpinia bonduc (L) Roxb named α caesalpin, β caesalpin, ε caesalpin, caesalpin F, and Bonducellin wereperformed against 1FDS, 3S79, 1E3G, 3ERT targets. Molecular docking and dynamic simulation studies were establishedby applying Glide precision mode and Maestro respectively. The Molecular dynamic (MD) simulation was performed toanalyse the stability and interactions of the bioactive compounds from Caesalpinia bonduc (L) Roxb leaf extract. Dockinganalysis for active biomarkers of Caesalpinia bonduc (L) Roxb with target proteins revealed compound binding towardsselected proteins and activity against uterus contraction. Bonducellin exhibits the highest binding scores among allcompounds, the remaining α caesalpin, ε caesalpin, β caesalpin, and caesalpin F, were also found to have prominentbinding towards selected proteins. This stabilization is achieved through strong and stable interactions, as evidenced bythe MD simulation data. Among the compounds. The results suggest that Bonducellin and related compounds holdpromise as multi-target Uterotonic agents, with potential applications in managing labour and reducing postpartumhaemorrhage.. 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