Inhibitory effect of gallic acid from Thunbergia mysorensis against α-glucosidase, α-amylase, aldose reductase and their interaction: Inhibition kinetics and molecular simulations.

Kokila, N. R. and Mahesh, B. and Ramith, Ramu and Mruthunjaya, K. and Bettadaiah, B. K. and Harishkumar, Madhyastha (2022) Inhibitory effect of gallic acid from Thunbergia mysorensis against α-glucosidase, α-amylase, aldose reductase and their interaction: Inhibition kinetics and molecular simulations. Journal of Biomolecular Structure and Dynamics.

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Abstract

In this exploration, we assessed the antihyperglycaemic properties of methanol extract of flowers of Thunbergia mysorensis (MeT) against a-glucosidase, a-amylase and aldose reductase enzymes for the effective management of postprandial hyperglycemia. Hyperglycemia occurs when the body lacks enough insulin or is unable to correctly utilize it. MeT inhibited both the carbohydrate digestive enzymes (a-glucosidase and a-amylase) and aldose reductase, which are vital for the therapeutic con�trol of postprandial hyperglycaemia. MeT was also found to have significant antioxidant activity. Using several spectroscopic approaches, the primary active component found in MeT was identified as gallic acid. With low Ki values, gallic acid significantly inhibited a-glucosidase (30.86 mg/mL) and a-amylase (6.50 mg/mL). Also, MeT and gallic acid both inhibited aldose reductase effectively, corresponding to an IC50 value of 3.31 and 3.05 mg/mL. Our findings imply that the presence of polyphenol compounds (identified via HPLC analysis) is more likely to be responsible for the antihyperglycaemic role exhibited by MeT via the inhibition of a-glucosidase and the polyol pathway. Further, gallic acid interacted with the key residues of the active sites of a-glucosidase (�6.4 kcal/mol), a-amylase (�5.8 kcal/mol) and aldose reductase (�5.8 kcal/mol) as observed in the protein-ligand docking. It was also predicted that gallic acid was stable inside the binding pockets of the target enzymes during molecular dynamics simulation. Overall, gallic acid derived from MeT via bioassay-guided isolation emerges as a natural antidiabetic drug and can be taken into in vivo and clinical studies shortly.

Item Type:	Article
Uncontrolled Keywords:	Gallic acid; a-glucosidase inhibitors; polyol pathway; molecular docking simulation; molecular dynamics simulation; bioassay-guided fractionation
Subjects:	500 Natural Sciences and Mathematics > 10 Plants > 07 Water Plants 600 Technology > 01 Medical sciences > 04 Diabetes Mellitus 600 Technology > 08 Food technology > 20 Plant Food
Divisions:	Plantation Products Spices and Flavour Technology
Depositing User:	Food Sci. & Technol. Information Services
Date Deposited:	24 May 2023 04:32
Last Modified:	24 May 2023 04:32
URI:	http://ir.cftri.res.in/id/eprint/16442

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