Bioactive triterpenoids isolated and characterized from Ficus sur (Forssk) stem bark extract demonstrate inhibitory activity against benign prostatic hyperplasia protein targets using in silico study
摘要
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 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. F. 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 eight compounds, which were characterized by spectroscopic analysis (UV, FTIR, 1H and 13C 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. One pentacyclic triterpenoid, α-amyrin acetate (110 mg), and one phytosteroid, β-sitosterol (340 mg), from amongst the eight isolated compounds were characterized. In silico analysis indicated that both compounds exhibited binding affinities and physicochemical profiles comparable to those of the reference compound, finasteride, across four protein targets implicated in benign prostatic hyperplasia development. The study has established that F. sur stem bark extract is rich in bioactive compounds that can be explored for the discovery of new drug candidates to target BPH and other urinary-related disease conditions.