Metabolic profiling and antidiabetic potential of Oedogonium angustistomum, Ulothrix variabilis, and Mougeotia pulchella and their peptides targeting α-amylase and α-glucosidase: In vitro and in silico approaches.

The present research aimed to examine the diabetes-fighting properties of three algal species: Oedogonium angustistomum, Ulothrix variabilis, and Mougeotia pulchella. The in vitro antidiabetic properties of these algae were investigated by α-amylase and α-glucosidase inhibition assays. The metabolites responsible for the inhibition of α-amylase (2QV4) and α-glucosidase (8YIE) were identified through molecular docking and molecular dynamic simulation in the Maestro V 13.2, Schrödinger suite. In the in vitro research, aqueous, methanol, and petroleum benzene-derived extracts of M. pulchella demonstrated significant inhibition of α-amylase and α-glucosidase, with IC50 values of 19.58, 16.67 μg/mL, and 16.43 μg/mL, respectively. In this research, approximately 62 chemical constituents belonging to various classes were identified by LC-MS. In the in-silico research, the peptides, namely 2-(S-Glutathionyl) acetyl glutathione, APGPR enterostatin, and endomorphine 2, were found to exhibit greater efficacy, with docking scores of -8.053, -8.564, and -7.653 kcal/mol respectively. Furthermore, molecular dynamics simulations demonstrated that the complexes exhibited a lower RMSD range of ≤2.8, indicating enhanced stability. Therefore, this study concludes that the peptides may serve as potential candidates for the development of anti-diabetic agents. However, further in vivo research is required to understand the mechanisms of action of peptides in diabetic experiments.