The interaction mechanisms analysis of shikonin with α-glucosidase by multi-spectroscopic and molecular docking methods

This study aimed to investigate the binding mechanism of shikonin with alpha-glucosidase by multi-spectroscopic and molecular docking technologies. These data suggested that shikonin spontaneously interacted with alpha-glucosidase primarily through hydrogen bonds (H-bond) and van der Waals forces (vdW), the quenching mechanism was static quenching. At 298 K, the quenching rate constant and binding constant were (1.00 +/-; 0.06) x 10(12 )L mol-1 s(-1) and (2.32 +/- 0.04) x 10(4) L mol(-1), respectively. Molecular docking analysis also confirmed the results of the spectroscopic method. These results are helpful in understanding the interaction mechanism between shikonin and alpha-glucosidase.