Antidiabetic potential of Moroccan medicinal plant extracts: a virtual screening using in silico approaches

Abstract

The fight against diabetes mellitus remains a major global challenge due to its increasing prevalence, severe health complications, and the need to develop new therapeutic alternatives that are both effective and accessible to improve patient care. The current medications used to combat this disease have limitations, including side effects, which highlight the need for innovative and safer therapeutic approaches capable of specifically targeting key enzymes involved in carbohydrate metabolism, such as alpha-amylase and alpha-glucosidase. In this study, we explored the inhibitory potential of 386 phytochemical compounds extracted from Moroccan plants using an in-silico approach combining virtual screening via molecular docking, ADMET predictions, molecular dynamics simulations and MM/GBSA calculations. Among these evaluated compounds, two promising molecules were identified: myricetin (compound 276) and cholesterol (compound 290), both derived from the same plant, Ajuga iva L. These molecules exhibited strong binding affinities to the enzymes alpha-amylase and alpha-glucosidase, remarkable stability during MD simulations, and a favorable pharmacokinetic profile. These findings highlight the potential of Moroccan phytochemical compounds as natural inhibitors, paving the way for future experimental studies to develop them into antidiabetic treatments.