Extracts of selected Lamiaceae species as promising antidiabetics: Chemical profiling, in vitro and in silico approach combined with dynamical modeling

Diabetes mellitus has been recognized as one of the most challenging public health problems in the 21st century. The present study aimed to investigate the antidiabetic potential of 18 selected Lamiaceae representatives on yeast α-glucosidase and further translate experimental data into predicted human α-glucosidase inhibition. Since conventional antidiabetic drugs exhibit numerous unavoidable side effects, plant extracts are being increasingly explored as safer alternatives. Plant extracts were prepared by maceration, characterized by liquid chromatography-mass spectrometry (LC-MS), and subjected to in vitro determination of yeast α-glucosidase inhibitory potential, after which the kinetic study of one of the most potent extracts (Mentha × piperita) was performed. Docking simulations were done on both yeast and human α-glucosidase to explore binding modes and energies of the secondary metabolites identified in the examined extracts. Finally, the dynamical model has been constructed (adjR2 = 0.9885) and applied to explore extracts’ inhibition potential onto the human α-glucosidase. The constructed dynamical model revealed, for the first time, that different extracts of Satureja montana represent highly promising candidates for the prevention/treatment of diabetes mellitus. Therefore, the dynamical model described in this study represents a useful tool and a significant advance in the discovery of novel therapeutics with antidiabetic potential in humans. [Display omitted] •Several Lamiaceae representatives exhibited antidiabetic potential in vitro.•Kinetic study revealed mixed inhibition of α-glucosidase by M. piperita extract.•Transition of experimental yeast data into predicted human α-glucosidase inhibition.•Dynamical model of inhibition revealed S. montana as promising antidiabetic source.