Area of Science:

• Pharmacology
• Natural Products Chemistry
• Computational Chemistry

Background:

• The prevalence of diabetes mellitus necessitates the discovery of novel therapeutic agents.
• Medicinal plants are a rich source of compounds with potential anti-diabetic properties.
• Alpha-glucosidase inhibitors are a key target for managing type 2 diabetes.

Purpose of the Study:

• To investigate the alpha-glucosidase inhibitory activity of Tapinanthus cordifolius (TC) leaf extracts.
• To identify and characterize bioactive compounds from TC with potential anti-diabetic effects using computational methods.

Main Methods:

• In vitro alpha-glucosidase inhibition assay was performed on TC extracts and fractions.
• In silico analyses including molecular docking, pharmacophore modeling, and molecular dynamics simulations were employed.
• Phytocompounds were screened for their binding affinity and interaction with the alpha-glucosidase enzyme.

Main Results:

• The crude TC extract showed significant alpha-glucosidase inhibitory activity with an IC50 of 248 μg/mL.
• Molecular docking identified α-Tocopherol-β-d-mannoside as a top-ranking compound with a binding energy of -6.20 Kcal/mol.
• Molecular dynamics simulations confirmed a stable complex formation between α-glucosidase and α-Tocopherol-β-d-mannoside.

Conclusions:

• Tapinanthus cordifolius leaf extract possesses notable alpha-glucosidase inhibitory properties.
• α-Tocopherol-β-d-mannoside is a promising bioactive compound for further investigation as a potential anti-diabetic drug.
• The study highlights the utility of integrated in vitro and in silico approaches for drug discovery from natural sources.