Results in Chemistry (Jul 2025)
In silico evaluation of guarana's bioactive compounds for diabetes, inflammation, and oxidative stress: Insights from molecular docking and ADMET profiling
Abstract
The rising prevalence of chronic diseases such as diabetes, inflammatory disorders, and conditions associated with oxidative stress has intensified interest in natural products with therapeutic potential. Guarana (Paullinia cupana), a plant native to South America, is traditionally valued for its stimulant properties due to its high caffeine content. Its bioactive compounds including caffeine, catechin, epicatechin, theobromine, and theophylline are recognized for their antioxidant, anti-inflammatory, and anti-diabetic activities. While previous studies have explored guarana's biological effects, this study offers a novel approach by integrating molecular docking and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) profiling to assess both bioactivity and pharmacokinetic suitability for therapeutic use. This study aims to evaluate the interaction of guarana's bioactive compounds with key enzymes linked to diabetes, inflammation, and oxidative stress, and to assess their drug-likeness and safety through in silico methods. Molecular docking results reveal that catechin shows strong inhibitory activity against α-glucosidase (−8.9 kcal/mol) and PDE4B (−10 kcal/mol), supporting its anti-diabetic and anti-inflammatory potential. Theobromine also exhibited a noteworthy binding affinity for NOX (−4.0 kcal/mol), indicating antioxidant capabilities. ADMET profiling further confirmed that these compounds possess favorable absorption, bioavailability, and low predicted toxicity at therapeutic concentrations. These findings suggest that guarana's bioactive compounds, particularly caffeine and catechin, are promising candidates for managing chronic diseases. In conclusion, this study highlights the potential of guarana's compounds for further in vitro and in vivo validation, with ADMET insights supporting their safe progression towards clinical applications.
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