The study aimed at investigating the phytochemical profiles, in vitro anti-oxidant activity, and in silico molecular docking anti-diabetic activity of aqueous root extracts of R. tuberosa L. Phytochemical qualitative tests revealed the positive detections of tannins, flavonoids, ascorbic acid, and phenolic compounds. Using LC-HRMS analysis, 12 compounds were tentatively identified in the extracts. The major compounds were tentatively identified as betaine, daidzein, hispidulin, alpha-linoleic acid, and 4-coumaric acid. The aqueous root extracts have high anti-oxidant activity with the IC50 value of 15.2 g/mL against DPPH free radicals. The major putatively identified compounds were docked to human pancreatic alpha-amylase protein, to investigate their inhibitory activities to this enzyme. The interaction between betaine, daidzein and hispidulin in docking with human pancreatic -amylase showed different binding sites to the protein. In addition, the types of bonds involved were mostly hydrogen and hydrophobic bonds which show interactions between three ligands and α-amylase. Energy generated from docking between betaine, daidzein and hispidulin with α-amylase were -137.6, -245.8, -236.7 cal/mol, respectively. This study concludes that aqueous root extracts of R. tuberosa L. have prospective as inhibitor for alpha-amylase protein, and to be used as anti-diabetic agent. Further in vitro and in vivo studies are needed to confirm this work.
Key words: Ruellia tuberosa L, LC-HRMS, phytochemical screening, DPPH, in silico, α-amylase.
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