article · Bioinformatics and Biology Insights
Type II diabetes accounts for the vast majority of diabetes cases, driven by beta-cell dysfunction, insulin resistance, and sustained inflammation that impair blood glucose control. Because of the multiple pathological mechanisms involved, effective management may require combination therapies targeting different biological pathways. In this research, natural compounds were screened to discover small molecules capable of inhibiting three key targets: protein tyrosine phosphatase 1B, dipeptidyl-peptidase-4, and alpha-amylase. The study identified five anthocyanins exhibiting the strongest binding affinities. Pharmacokinetic and toxicity evaluations indicated moderate profiles with insignificant toxicity. Specific compounds, including cyanidin 3-(p-coumaroyl)-diglucoside-5-glucoside, cyanidin 3-O-(6ʺ-malonyl-3ʺ-glucosyl-glucoside), and delphinidin 3,5-O-diglucoside, emerged as the most potent binders to the respective targets, suggesting potential for combined use to manage blood glucose fluctuations following necessary laboratory validation.
Type II diabetes involves complex physical disruptions that are difficult to manage with single therapies. Identifying natural compounds that simultaneously target multiple enzymes involved in blood sugar regulation offers a potential route towards safer and more comprehensive treatments. This research highlights specific plant-derived molecules that could form the foundation for multi-target therapies to control glucose fluctuations.
This work points towards candidate molecules for pharmaceutical or nutraceutical developers seeking multi-target treatments for type II diabetes. The findings are at an early computational screening stage: the proposed compounds possess favourable preliminary toxicity and pharmacokinetic predictions, but they remain far from real-world application, as they require extensive in vitro and in vivo experimental validation before therapeutic development can proceed.
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Type II diabetes is an endemic disease and is responsible for approximately 90% to 95% of diabetes cases. The pathophysiological distortions are majorly β-cell dysfunction, insulin resistance, and long-term inflammation, which all progressively unsettle the control of blood glucose levels and trigger microvascular and macrovascular complications. The diverse pathological disruptions which patients with type II diabetes mellitus exhibit precipitate the opinion that different antidiabetic agents, administered in combination, might be required to curb this menace and maintain normal blood glucose. To this end, natural compounds were screened to identify small molecular weight compounds with inhibitory effects on protein tyrosine phosphatase 1B (PTP1B), dipeptidyl-peptidase-4 (DPP-4), and α-amylase. From the result, the top 5 anthocyanins with the highest binding affinity are reported herein. Further ADMET profiling showed moderate pharmacokinetic profiles for these compounds as well as insignificant toxicity. Cyanidin 3-(p-coumaroyl)-diglucoside-5-glucoside (−15.272 kcal/mol), cyanidin 3-O-(6ʺ-malonyl-3ʺ-glucosyl-glucoside) (−9.691 kcal/mol), and delphinidin 3,5-O-diglucoside (−12.36 kcal/mol) had the highest binding affinities to PTP1B, DPP-4, and α-amylase, respectively, and can be used in combination to control glucose fluctuations. However, validations must be carried out through further in vitro and in vivo tests.
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DOI: 10.1177/11779322231167970
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