Background: In medicinal chemistry, the discovery of small organic molecules that can
be optimized and lead to a future drug capable of effectively modulating the biological activity of a
therapeutic target remains a major challenge. Because of the harmful secondary effects of synthesized
therapeutic molecules, the development of research has been oriented towards phytomedicines.
Phenolic compounds from medicinal plants are constantly explored for new therapeutic use.
Methods: In this paper, we studied interactions between main enzymes responsible for causing
type 2 diabetes mellitus (T2DM) and phenolic compounds from nettle (Urtica dioica L.) using molecular
Docking with Molecular Operating Environment Software (MOE).
Results: Docking results show a common molecule (secoisolariciresinol), which may form stable
complexes with depeptidyl peptidase 4 (DPP-4), alpha-amylase and beta-glucosidase with binding
energy of -7.04732084 kcal/mol, -3.82946181 kcal/mol and -4.16077089 kcal/mol respectively.
Besides secoisolariciresinol, other phenolic compounds give better docking score than the original
co-crystallized ligand for alpha-amylase (PDB ID 5U3A) and beta-glucosidase (PDB ID 1OGS).
Conclusion: The obtained results are promising for the discovery of new alpha-amylase and betaglucosidase
inhibitors. This study also confirms the folk use of nettle as antidiabetic agent.