a-glucosidase inhibitory, antioxidant activity, and GC/MS analysis of Descurainia sophia methanolic extract: In vitro, in vivo, and in silico studies

Due to the presence of various phenolic compounds in D.sophia, this plant may have an inhibitory effect on a-Glc and ultimately diabetes control. Therefore, this work aims to scrutinize total phenolic, flavonoid contents, antioxidant capacity, and a-Glc inhibitory activity in aerial parts of methanolic D.sophia extract. The methanolic flower extracts were selected from among aerial parts for the experimental study of anti-diabetic effects by a-Glc inhibitory assays. The flower extracts were also studied by GC/MS to detect the compounds. The total phenolic and flavonoid contents were 21.38 +/- 0.93 GAE/g and 96.2 +/- 0.20 QE/g, respectively. The IC50 value of flower extract for a-Glc inhibition with mixed (Competitive/non-competitive) mode was found to be 20. 34 +/- 0.11 mg/ml. Furthermore, in-vivo studies showed that the blood glucose level reduced after consumption of flower extract compared to the control group. Twenty-one compounds were iden-tified by GC/MS technique. These compounds were assessed for high docking scores against a-Glc in silico. Docking score calculations exhibited that the DES-a-Glc complex had a significantly higher binding energy (-6.13 Kcal/mol) than other compounds. The DES-a-Glc complex which displayed a higher docking energy value than the ACR was subjected to MDs studies. The findingsof this study suggest that the flower extract of D.sophia can be used as a suitable additive in syrups or foods with anti-diabetic capacity. (c) 2022 The Authors. Published by Elsevier B.V. on behalf of King Saud University. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

Automated summary

This study found that the flower extract of D.sophia contains abundant phenolic compounds and exhibits antioxidant capacity and inhibitory activity against α-glucosidase. In vivo experiments confirmed that the consumption of flower extract can lower blood glucose levels. Molecular docking and molecular dynamics simulations suggested that one of the compounds has a stronger binding affinity with α-glucosidase. Therefore, the flower extract of D.sophia can be used as a natural additive with anti-diabetic properties.