Volume 19, Issue 43, January - June, 2025

Molecular Docking and Pharmacokinetic studies of bioactive compounds from methanolic leaf extracts of Allium hookeri against alpha amylase & alpha glucosidase

Deepti Teotia¹, Vijai Malik^1♦

¹Department of Botany, Chaudhary Charan Singh University, Meerut-250004 (UP) India

^♦Corresponding author
Vijai Malik, Department of Botany, Chaudhary Charan Singh University, Meerut-250004 (UP) India

ABSTRACT

Alpha-glucosidase and alpha-amylase inhibitors are widely used oral medication for diabetes. These manage the breakdown of carbohydrates into simple sugars, which are then absorbed by the intestines. This study focuses on the phytochemical analysis and molecular docking studies of GC-MS identified compounds from methanolic extracts of Allium hookeri. Through GC-MS analysis, 20 different compounds were identified. These compounds were screened against enzyme alpha-glucosidase and alpha-amylase using Auto Dock Vina. Out of twenty compounds only thirteen shows drug likeness property which are included for further study. The docking studies revealed that 10-Methylundecan-4-olide has a high binding affinity with alphaamylase (4w93) and alpha glucosidase (3l4w) i.e., -5.6kcal/mol & -6.4kcal/mol respectively, the drug-likeness studies indicate that 10-Methylundecan-4-olide is also the most readily bioavailable phytochemical among the thirteen selected compounds. These findings suggest it could be an effective antidiabetic agent.

Keywords: Allium hookeri, phytocompounds, alpha-glucosidase, alpha-amylase, molecular docking, antidiabetic

Drug Discovery, 2025, 19(43), e12dd2077

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DOI: https://doi.org/10.54905/disssi.v19i43.e12dd2077

Published: 25 June 2025