Title : Isolation, structural characterization, in silico anticancer evaluation, admet profiling and brine shrimp toxicity of alpha-amyrin acetate from ficus sur stem bark
Abstract:
The discovery of safe and affordable anticancer agents from medicinal plants remains a global research priority [1,2]. Ficus sur (Moraceae) is traditionally used in African ethnomedicine for the management of various ailments [3,4], yet its bioactive constituents with anticancer relevance are poorly characterized [5]. In this study, alpha-amyrin acetate was isolated from the methanolic stem bark extract of Ficus sur and evaluated as a potential anticancer lead compound against prostate and cervical cancer targets. The compound was purified using chromatographic techniques and structurally characterized by FTIR, high-resolution electrospray ionization mass spectrometry (HR-ESI-MS), and one- and two-dimensional NMR spectroscopy, confirming its identity as a pentacyclic triterpenoid ester. Molecular docking studies revealed strong binding affinity of alpha-amyrin acetate toward the cervical cancer- related protein 4XR8 (−10.4 kcal/mol) and moderate affinity for the prostate cancer protein 2Q7K (−5.6 kcal/mol), with favorable interactions at key active-site residues. In silico pharmacokinetic and toxicity predictions using SwissADME, ProTox-II, and ADMETlab indicated acceptable drug-likeness, good oral bioavailability, and low predicted toxicity. Brine shrimp lethality assay further demonstrated moderate toxicity (LC₅₀ = 65.65 μg/mL), supporting its relative safety at biologically relevant concentrations. Collectively, these findings suggest that alpha-amyrin acetate from Ficus sur stem bark is a promising natural scaffold for further development as an anticancer agent targeting prostate and cervical cancers.
Keywords: Ficus sur, alpha-amyrin acetate; triterpenoids, molecular docking; ADMET, brine shrimp lethality, prostate cancer, cervical cancer
