In Silico ADMET and Toxicity of Hibiscus sabdariffa L. Metabolites
Keywords:
Hibiscus sabdariffa L, In Silico, SwissADMEAbstract
Abstract. Hibiscus sabdariffa L. has been widely utilized in traditional medicine and is known to contain various bioactive compounds. However, comprehensive information regarding the pharmacokinetic properties, drug-likeness, and toxicity profiles of its metabolites remains limited. This study aimed to evaluate the potential of metabolites from Hibiscus sabdariffa L. using an in silico approach. Compound identification was conducted using the KNApSAcK database, followed by pharmacokinetic and drug-likeness analysis employing SwissADME. Acute toxicity prediction and organ-specific toxicity assessment were performed using ProTox-3.0. A total of 13 metabolites were identified, consisting of flavonoids, phenolic compounds, organic acids, sugars, alkaloids, terpenoids, and sterols. Several compounds demonstrated favorable gastrointestinal absorption and complied with Lipinski’s Rule of Five, with bioavailability scores ranging from 0.55 to 0.56, indicating a moderate probability of oral bioavailability. Toxicity prediction results showed that most compounds belonged to toxicity classes 4–6, suggesting low to moderate acute toxicity, while a few compounds exhibited moderate to higher toxicity levels. This in silico evaluation provides preliminary insights into the pharmacokinetic behavior and safety profiles of Hibiscus sabdariffa L. metabolites, supporting their potential for further investigation as drug candidates.
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