Computational discovery of uterotonic agents: Molecular docking and dynamic simulations of Caesalpinia bonduc phytoconstituents

Year 2025, Volume: 29 Issue: 6, 2610 - 2624, 02.11.2025

Jinal Tandel , Usmangani Chhalotiya , Heta Kachhiya , Ashish Patel , Parth Thakor Jignesh Prajapati Dweipayan Goswami

https://doi.org/10.12991/jrespharm.1798416

Abstract

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 α caesalpin, β caesalpin, ε 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 α caesalpin, ε caesalpin, β 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..

Keywords

Molecular docking , molecular dynamic simulation , Caesalpinia bonduc (L) Roxb , uterine contraction

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