Curcuma zanthorrhiza as antidiabetic agent



J Pharm Pharmacogn Res 10(2): 206-217, 2022.

Original Article

Computational study of Curcuma zanthorrhiza Roxb compounds as potential antidiabetic towards alpha-amylase, alpha-glucosidase, and Keap1 inhibition

[Estudio computacional de compuestos de Curcuma zanthorrhiza Roxb como posibles antidiabéticos frente a la inhibición de alfa-amilasa, alfa-glucosidasa e Keap1]

Sasangka Prasetyawan1*, Anna Safitri1, Sri Rahayu2

1Department of Chemistry, Faculty of Mathematics and Natural Sciences, Brawijaya University, 65145, Malang, East Java, Indonesia.

2Department of Biology, Faculty of Mathematics and Natural Sciences, Brawijaya University, 65145, Malang, East Java, Indonesia.

*E-mail: sasangka@ub.ac.id

Abstract

Context: Curcuma zanthorrhiza Roxb is traditionally used as a medicinal herb that is believed might cure some diseases. However, there is still a lack of information about the underlying mechanism of bioactive compounds from C. zanthorrhiza, which has antidiabetic properties.

Aims: To analyze the bioactive compounds of C. zanthorrhiza as inhibitors of alpha-amylase, alpha-glucosidase, and Keap1, which play a significant role in diabetes mellitus (DM) progression.

Methods: The bioactive compounds of C. zanthorrhiza were screened its antidiabetic activity by PASS server. To determine the interaction between selected active compounds of C. zanthorrhiza, molecular docking was performed by PyRx 0.8 software and visualized in Biovia Discovery Studio and PyMol, respectively. The pharmacological properties of selected active compounds of C. zanthorrhiza were then evaluated using the Lipinski rule and SwissADME.

Results: There were 20 from 60 bioactive compounds of C. zanthorrhiza, which have antidiabetic properties. The molecular docking analysis revealed that five from 20 bioactive compounds might be inhibiting alpha-amylase, alpha-glucosidase, and Keap1. Curcumin might be potential as an alpha-amylase, alpha-glucosidase, and Keap1 inhibitor. Curcumin and xanthorrizol were the compounds that meet pharmacological properties criteria.

Conclusions: The data suggested that C. zanthorriza compounds may be a promising inhibitor candidate of three key target proteins that have been highly involved in DM. Further research is needed to validate the in vitro and in vivo activity of the C. zanthorrhiza compounds or be used as a primary compound for target DM progression.

Keywords: alpha-amylase; alpha-glucosidase; antidiabetic; Curcuma zanthorrhiza; Keap1.

Resumen

Contexto: Curcuma zanthorrhiza Roxb se usa tradicionalmente como una hierba medicinal que se cree que podría curar algunas enfermedades. Sin embargo, todavía falta información sobre el mecanismo subyacente de los compuestos bioactivos de C. zanthorrhiza, que tiene propiedades antidiabéticas.

Objetivos: Analizar los compuestos bioactivos de C. zanthorrhiza como inhibidores de la alfa-amilasa, alfa-glucosidasa y Keap1, que juegan un papel significativo en la progresión de la diabetes mellitus (DM).

Métodos: Los compuestos bioactivos de C. zanthorrhiza se cribaron su actividad antidiabética por el servidor PASS. Para determinar la interacción entre compuestos activos seleccionados de C. zanthorrhiza, se realizó el acoplamiento molecular mediante el software PyRx 0.8 y se visualizó en Biovia Discovery Studio y PyMol, respectivamente. A continuación, se evaluaron las propiedades farmacológicas de compuestos activos seleccionados de C. zanthorrhiza utilizando la regla de Lipinski y SwissADME.

Resultados: Se encontraron 20 de 60 compuestos bioactivos de C. zanthorrhiza, que tienen propiedades antidiabéticas. El análisis de acoplamiento molecular reveló que cinco de los 20 compuestos bioactivos podrían estar inhibiendo la alfa-amilasa, la alfa-glucosidasa y Keap1. La curcumina podría ser un inhibidor de la alfa-amilasa, alfa-glucosidasa e Keap1. La curcumina y el xanthorrizol fueron los compuestos que cumplieron con los criterios de propiedades farmacológicas.

Conclusiones: Los datos sugirieron que los compuestos de C. zanthorriza pueden ser un candidato inhibidor prometedor de tres proteínas diana clave que han estado altamente involucradas en la DM. Se necesitan más investigaciones para validar la actividad in vitro e in vivo de los compuestos de C. zanthorrhiza o para usarse como compuesto principal para la progresión de la DM diana.

Palabras Clave: alfa-amilasa; alfa-glucosidasa; antidiabético; Curcuma zanthorrhiza; Keap1.

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Citation Format: Prasetyawan S, Safitri A, Rahayu S (2022) Computational study of Curcuma zanthorrhiza Roxb compounds as potential antidiabetic towards alpha-amylase, alpha-glucosidase, and Keap1 inhibition. J Pharm Pharmacogn Res 10(2): 206–217.

© 2022 Journal of Pharmacy & Pharmacognosy Research (JPPRes)