Bioactive triterpenoids isolated and characterized from Ficus sur (Forrsk) stem bark extract demonstrate inhibitory activity against benign prostatic hyperplasia protein targets using in silico study

Plants possess an abundant reservoir of compounds that can be harnessed and repurposed as therapeutic agents for the management of existing and emerging disease conditions, such as benign prostatic hyperplasia (BPH). This study aimed to isolate and characterize bioactive phytochemicals from the ethyl acetate fraction of the Ficus sur hydroethanol stem bark extract (FSSE) and to carry out in silico evaluation of their activity against key protein targets implicated in BPH pathogenesis. Ficus sur stem bark was collected from its natural habitat, authenticated, extracted, and partitioned into different solvent fractions (dichloromethane, ethyl acetate, and n- butanol). Sequential open column chromatography and preparatory thin layer chromatography of the ethyl acetate fraction led to the isolation and purification of compounds, which were characterized by spectroscopic analysis (UV, FTIR, ¹ H and ¹³ C-NMR, and DEPTQ experiments). An In-silico molecular docking study was conducted using Autodock Vina, while ADMETlab 3.0 was employed to predict the physicochemical properties and drug-likeness of the isolated compounds. Two triterpenoids, α-amyrin acetate (110 mg) and β-sitosterol (340 mg), from the eight isolated compounds were characterized. In silico analyses indicated that both compounds exhibited binding affinities and physicochemical profiles comparable to those of the co-crystallized ligand finasteride across the four molecular targets implicated in benign prostatic hyperplasia. This gave credence to the medicinal richness of this plant and its use in folklore for urinary-related disorders such as BPH. It has been established in this study that F. sur stem bark extract is rich in bioactive compounds that can be explored for the discovery of leads for developing new drug candidates, especially for BPH management.