Elucidating the inhibitory mechanism of yeast α-glucosidase by phytocompounds from Scoparia dulcis through in vitro and in silico approach

Abstract

Antidiabetic activity of herb Scoparia dulcis Linn (SD) used in traditional medicine is well established, yet, the molecular mechanism is not understood. In this study, in vitro α-glucosidase inhibitory effects of SD aqueous extract and its kinetics were investigated and in silico analysis was carried out. SD showed potent inhibition of α-glucosidase with low IC₅₀value (30 μg/mL). Enzyme kinetics analysis revealed the inhibition to be a mixed type of inhibition. From literature screening, we found that six compounds of SD to exhibit potent anti-diabetic activity, namely apigenin, betulinic acid, hispidulin, luteolin, scopadulcic-acid-B and scutellarein. These compounds were subjected to molecular docking. Docking studies revealed scopadulcic acid B and betulunic acid to show optimum binding constant and low free energy. Molecular dynamics simulation was carried out to further understand the interaction and stability between glucosidase and ligands of SD. Taken together, the study reveals that the potency of SD is due to synergistic effect of active phytochemicals in it and suggest that their properties can be utilized for anti-diabetic treatment strategies.

Communicated by Ramaswamy H. Sarma

Keywords:

• Scoparia dulcis
• α-glucosidase
• scopadulcic acid B
• betulunic acid
• enzyme kinetics
• molecular docking

Disclosure statement

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Additional information

Funding

The authors acknowledge the funding provided by UGC-UPE – Phase II project under Grant CAS.C&B/C3/UPE-II/HS.DD –Theme ‘A’.