In-depth insights into the antidiabetic activity of Dracaena trifasciata (Prain) Mabb. fractions and subfractions: In vitro and computational studies

Context: Dracaena trifasciata Prain has shown potential in pharmaceutical research, particularly for its antidiabetic properties. Investigating its effects on α-glucosidase enzyme inhibition can provide insights into its role as an antidiabetic agent. Aims: To evaluate the antidiabetic activity of the ethyl acetate fraction and subfractions from D. trifasciata against α-glucosidase through in vitro assay and analyze molecular interactions, absorption, distribution, metabolism, and excretion (ADME), toxicity, and stability through in silico studies. Methods: An α-glucosidase enzyme assay was performed using the ethyl acetate fraction (FE), subfraction C (SC), and subfraction E (SE) at concentrations of 100, 200, 300, 400, and 500 µg/mL. Acarbose was used as the control. Computational docking, drug-likeness, ADME and toxicity analysis, molecular dynamics, and Molecular Mechanics, General Born Surface Area (MM/GBSA) energy analysis were conducted on methyl pyrophaeophorbide A and (2S)-3',4'-methylenedioxy-5,7-dimethoxyflavone from SE against α-glucosidase. Results: At 500 µg/mL, the inhibition percentages for the FE, SC, SE, and acarbose (1 µg/mL) were 70.11%, 69.89%, 75.17%, and 72.20%, respectively. IC50 values were 170.82 µg/mL (FE), 183.47 µg/mL (SC), 74.89 µg/mL (SE), and 0.29 µg/mL (acarbose). Molecular docking showed (2S)-3',4'-methylenedioxy-5,7-dimethoxyflavone interacting with α-glucosidase via hydrogen bonds with Arg552 and hydrophobic interactions with Asp232, Trp329, Asp469, Asp568, and Phe601. Although the analysis results indicate a safer ADME profile and lower toxicity for methyl pyropheophorbide A compared to (2S)-3',4'-methylenedioxy-5,7-dimethoxyflavone. The (2S)-3',4'-methylenedioxy-5,7-dimethoxyflavone also demonstrated good stability and favorable binding energy (-33.86 kJ/mol) compared to acarbose. Conclusions: Subfraction E of D. trifasciata demonstrates promising antidiabetic activity through α-glucosidase inhibition, with (2S)-3',4'-methylenedioxy-5,7-dimethoxyflavone showing strong binding affinity. These findings support further investigation of D. trifasciata as a potential source of novel antidiabetic agents.