Bioprospection of Piliostigma thonningii ethanol extract for anti-fibroid activity via molecular docking and in vivo hormonal evaluation in female wistar rats.

This study investigated anti-fibroid potential of Piliostigma thonningii leaf extract using in vivo hormonal and histopathological evaluations of the ethanolic extract in female wistar rats complimented by in silico molecular docking of phytochemical compounds. In vivo fibroid induction with diethylstilbestrol and progesterone significantly increased serum estradiol and progesterone levels (p < 0.05), accompanied by cystic degenerative changes in uterine and ovarian tissues. Treatment with P. thonningii crude extract (250 and 500 mg/kg) significantly reduced elevated hormone levels as well as showed observable improvements in uterine gross morphology and histopathological features. Molecular docking of thirty-one phytoconstituents identified via GCMS profiling of the plant's crude ethanol extract were docked at the ligand-binding domains of progesterone receptor (PR, PDB ID: 4OAR) and estrogen receptor (ER, PDB ID: 1QKU) using AutoDock Vina to explore possible mechanistic interactions. Among the top-ranked compounds, cyclopropaneoctanal-2-octyl exhibited favorable predicted binding interactions with key catalytic residue for PR (CYS891 and THR894) and ER catalytic residue (HIS524) comparable to the reference ligands ulipristal acetate and estrogen. Drug-likeness and ADMET prediction suggested that this compound possess acceptable pharmacokinetic properties and dynamic stability. These findings indicate that P. thonningii extract exerts anti-fibroid effects in vivo while in silico analysis provide mechanistic hypotheses regarding the potential contribution of the individual compounds to estrogen and progesterone receptor modulation.