Nutritional profiling and pharmacological investigation of Baccaurea motleyana peel and seed through experimental and computational approach

Natural products that contain bioactive phytochemicals have been gaining a growing interest as a source of therapeutic agents in the treatment of oxidative stress-related metabolic disorders and cancer. The purpose of this study was to examine the nutritional composition, phytochemical profile and therapeutic potential of Baccaurea motleyana (Rambai) fruit peel and seed extracts using integrated in vitro, in vivo and in silico approaches. Qualitative and quantitative phytochemicals, proximate nutritional composition, antioxidant activity (DPPH and ABTS) and antidiabetic activity (α-amylase inhibition by starch-iodine and DNSA assays) were analysed for the ethanolic extracts while the anti-cancer activity was performed using MTT assay against HeLa cells. Tentative compounds identified from GC-MS analysis was screened for molecular docking against α-amylase and DPP4 protein, followed by ADMET analysis and MD simulations. The peel extract presented significantly higher amount of phenolics (67.63 ± 0.26 mg GAE/g), flavonoids (32.51 ± 0.30 mg QAE/g) and tannins (12.29 ± 0.08 mg TAE/g) than seed extract and exhibited better antioxidant, α-amylase inhibitory and moderate anticancer properties with cell death of 30-40% compared to > 95% cell survival of seed extract. The peel extract significantly decreased the fasting blood glucose in alloxan induced diabetic mice in a dose dependent manner for 14 days. A total of 86 bioactive compounds were identified using GC-MS analysis, of which fatty acid esters, sterols, and terpenoids are the major classes. Molecular docking studies showed that the three compounds, namely Spiro [4.5]decan-7-one, 1,8-dimethyl-4-(1-methylethyl)- and 2(1 H)-Benzocyclooctenone, decahydro-10a-methyl-, trans- had high binding affinities to both the α-amylase and DPP4 enzyme. The drug-likeness and low toxicity were confirmed by ADMET analysis while the molecular dynamics simulation, MM-GBSA and PCA revealed the stability in protein-ligand interaction. Overall, these results suggest that B. motleyana peel could be a good source of bioactive compounds for therapeutic applications in metabolic disorders and cancer.

The online version contains supplementary material available at https://doi.org/10.1007/s40203-026-00784-4.