Investigation of α‐glucosidase and α‐amylase inhibitory effects of phenoxy chalcones and molecular modeling studies

Sep 18, 2023Journal of molecular recognition : JMR

How phenoxy chalcones may block enzymes that break down sugars, studied with molecular modeling

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Abstract

Compound 5e shows strong inhibitory effects against α-glucosidase enzymes with a binding energy of -7.75 kcal/mol and an inhibitory concentration (IC) of 28.88 μM.

The study synthesizes chalcone derivatives aimed at exploring their potential antidiabetic activity.
Inhibitory activities were tested against α-glucosidase and α-amylase enzymes.
Compound 4f demonstrates promising inhibitory effects against α-amylase with a binding energy of -11.08 kcal/mol and an IC of 46.21 μM.
Molecular modeling was used to predict the interactions of synthesized compounds exhibiting inhibitory effects.

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Diabetes mellitus is one of the most critical health problems affecting the quality of life of people worldwide, especially in developing countries. According to the World Health Organization reports, the number of patients with diabetes is approximately 420 million, and this number is estimated to be 642 million in 2040. There are 2 main types of diabetes: Type 1 (T1DM), where the body cannot produce enough insulin, and Type 2 (T2DM), where the body cannot use insulin properly. Patients with T1DM are treated with insulin injections while oral glucose-lowering drugs are used for patients with T2DM. Oral antihyperglycemic drugs used in the treatment of type 2 diabetes mellitus have different mechanisms. Among these, α-Glucosidase and α-amylase inhibitors are one of the most important inhibitors. The antidiabetic effect of the chalcones, which show rich activity, draws attention. This research aims to synthesize chalcone derivatives that could show potential antidiabetic activity. In this study, the inhibitory activity of the chalcone compounds (4a-4g, 5a-5g) was tested against α-glucosidase and α-amylase enzymes. Besides, molecular modeling was utilized to predict potential interactions of the synthesized compounds that exhibit inhibitory effects. In both in vitro and in silico studies, the analyses revealed that compound 5e exhibits strong inhibitory effects against α-glucosidase enzymes (Binding energy: -7.75 kcal/mol, IC: 28.88 μM). Additionally, compound 4f demonstrates encouraging inhibitory effects against α-Amylase (Binding energy: -11.08 kcal/mol, IC: 46. 21 μM). 50 50

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Investigation of α‐glucosidase and α‐amylase inhibitory effects of phenoxy chalcones and molecular modeling studies

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