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Computational study of the potential of phenolic acids berries as an inhibitor of aldose reductase for diabetes mellitus treatment
V Purnamasari1,4, T Estiasih2, H Sujuti3 and S B Widjanarko2

1 Doctoral Program of Agroindustrial Technology, Faculty of Agricultural Technology, Brawijaya University, Malang, Indonesia
2 Department of Agricultural Product Technology, Faculty of Agricultural Technology, Brawijaya University, Malang, Indonesia
3 Department of Biochemistry, Faculty of Medicine, Brawijaya University, Malang, Indonesia
4 Department of Biology, Faculty of Mathematics and Natural Science, Cenderawasih University, Jayapura, Indonesia


Abstract

Berries are known to contain bioactive compounds that can function physiologically to optimize health status. One type of bioactive compound found in berries is phenolic acid. Fruits are known to have activities to inhibit aldose reductase (AR). Inhibition of AR can control of microvascular complications of diabetes mellitus, such as blindness, nephropathy and neuropathy. But some AR inhibitors show side effects due to cross-reactions with analogous enzymes. Therefore, the purpose of this study is to predict the ability of phenolic acids berries binding to AR and predict selectivity of berries phenolic acids as AR inhibitor through in silico studies. The inhibition activity of twelve berry phenolic acids on AR was analyzed using in silico and compared with epalrestat as a commercial AR inhibitor. The phenolic acids were docked to AR using Autodock Vina in PyRx 0.8. 3D molecular interactions visualized using PyMOL were then analyzed with LigPlot+. Chlorogenic acid and neochlorogenic acid show binding are higher affinity (8.0 and 8.3 kcal/mol) than binding affinity epalrestat as a commercial AR inhibitor. The aromatic ring structure of chlorogenic acid and neochlorogenic acid plays an important role in binding to the active side of AR. Analysis of the interaction of the two phenolic acids with AR indicates binding occurs in the pocket specificity of the active side of AR, so chlorogenic acid and neochlorogenic acid of berries are predicted to inhibit the binding of free glucose on the active side of AR, preventing sorbitol production in hyperglycemic conditions.

Keywords: Berries, Phenolic acids, Docking, Binding affinity, Aldose reductase,

Topic: HEALTH, NUTRITION AND MEDICAL MICROBIOLOGY

Link: https://ifory.id/abstract/ne9KrwUgVTFb

Conference: INTERNATIONAL CONFERENCE ON GREEN AGRO-INDUSTRY AND BIOECONOMY (ICGAB 2019)

Plain Format | Corresponding Author (Vita Purnamasari)

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