Flavonoids from Zingiber roseum rhizome modulate potential diabetic targets: Computational approach

Abstract

Despite the availability of several antidiabetic drugs, it is still an uphill task for the medical fraternity to find an appropriate treatment to control diabetes without developing any adverse effects. Consequently, there is a growing need for safer, natural anti-diabetic medications. Traditionally, herbal remedies have been heavily relied on for diabetic care due to their rich reservoir of phyto-ingredients, especially flavonoids. Nevertheless, the complexity of herbal extracts poses a significant scientific challenge in isolating the precise therapeutic molecules accountable for their anti-diabetic properties. To address this matter, our study employed a computational approach to investigate the interaction of flavonoids extracted from Zingiber roseum rhizome (ZRR) with key targets implicated in diabetes, including α-amylase, α-glucosidase, pparγ, adiponectin, and glycogen synthase kinase-3β. The molecular docking simulations were performed using AutoDockPyRx, and the binding energies were calculated. Encouragingly, our findings revealed that the flavonoids rosmarinic acid and quercetin from ZRR showed highly favourable binding affinities with the selected targets, underscoring their potential as natural agents for combating diabetes. The primary objective of this computational investigation is to unveil novel flavonoids obtained from ZRR in the context of diabetes, shedding light on unexplored molecular pathways and potential therapeutic avenues.