Investigating the α-Amylase Inhibitory Effects of Adansonia digitata L.: A Comprehensive in vitro and Computational Study

Abstract

Background: The study explores Adansonia digitata L.s potential in diabetes management through phytochemical and protein analyses.Materials and Methods: Eight identified phytoconstituents, comprising alkaloids, terpenes and steroids, were predicted to modulate diabetic proteins. Network analysis revealed a significant role for compound a (Kaempferol-3-O-rutinoside) in interacting with key molecules. Structural evaluations of α-amylase (PDB: 4W93) using PROCHECK and Chi1-Chi2 highlighted protein quality.Results: The molecular docking study concluded that compound a (Kaempferol-3-O-rutinoside) showedα-amylase inhibition with-8.21 kcal/mol as compared to standard drug-7.81 kcal/molacarbose. Furthermore, ADMET predictions indicated some deviations from ideal oral bioavailability for compound a, emphasizing considerations for its pharmaceutical application. The analysis also confirmed the non-toxic nature of compound a, elucidating its safety profile. The hydro alcoholic plant extract demonstrated selective inhibition of α-amylase, with IC50 values of 33.90 μg/mL. The Ethyl Acetate Fraction (EAF) exhibited an IC50 value of 29.21 μg/mL at a concentration of 50 μg/mL, compared to the standard acarbose, which had an IC50 value of 23.18 μg/mL.Conclusion: Using in vitro activity and computer-aided drug design models, the current study revealed that Adansonia digitata L. possesses potential α-amylase inhibitory characteristics.

Keywords: Anti-diabetic; Gene Ontology; Kaempferol-3-O-rutinoside; Molecular Docking; Network pharmacology