Glacium flavum-Derived Phytochemical Compounds and Their Molecular Interactions with SIRT1

Abstract

This study investigates the antioxidant activity, phenolic content, and phytochemical components of Glacium flavum root extract. The DPPH radical scavenging activity was found to be 87.01 µg/mL ± 4.98, iron chelating activity 7.49 mg/mL ± 0.36, total phenolic content 594.39 mg GAE/g extract ± 17.90, and total flavonoid content 44.30 mg QE/g extract ± 4.76. These results indicate that G. flavum root extract possesses significant antioxidant properties and rich phytochemical components. Gas chromatography–mass spectrometry (GC–MS) analysis identified 11 biologically active components. Fatty acid composition analysis revealed lauric acid (1.26%), myristic acid (1.20%), palmitic acid (14.58%), stearic acid (3.40%), oleic acid (4.41%), linoleic acid (20.00%), and alpha-linolenic acid (41.43%). Molecular docking studies demonstrated significant binding interactions of alpha-linolenic acid and ethyl oxirane-2-carboxylate with the SIRT1 catalytic domain (4I5I), with binding energies of −4.5 kcal/mol and −4.2 kcal/mol, respectively. Additionally, (2S)-2-hydroxybutanedioic acid and butane-2,3-diol also exhibited notable interactions. Toxicity profiles showed that alpha-linolenic acid and butane-2,3-diol have lower toxicity, while 2-ethyl oxirane-2-carboxylate and (2S)-2-hydroxybutanedioic acid displayed moderate toxicity. Drug-likeness evaluations indicate that the compounds meet various medicinal chemistry criteria, each facing development challenges. Overall, this study provides a comprehensive overview of the antioxidant potential, biologically active components, and toxicological characteristics of G. flavum root extract.