Comprehensive Phytochemical Characterization and Antioxidant Potential of Origanum majorana L. Methanolic Extract: Integrated In Vitro Assays and In Silico Evaluation of Glutathione Reductase Inhibition

Authors

  • Aya Rouiha University of El Oued, VTRS Laboratory, P.O. Box 789, 39000, El Oued, Algeria
  • Hadil Boudiaf University of El Oued, Faculty of Biology, P.O. Box 789, 39000, El Oued, Algeria
  • Serine Kebache University of El Oued, VTRS Laboratory, P.O. Box 789, 39000, El Oued, Algeria
  • Elhafnaoui LANEZ University of El Oued, Faculty of exact Sciences, Department of Chemistry, VTRS Laboratory, B.P.789, 39000, El Oued, Algeria
  • Benamor Mohammed Larbi University of El Oued, Faculty of Technology, P.O. Box 789, El Oued 39000, Algeria
  • Ouafa Boudebia University of El Oued, Faculty of Biology, P.O. Box 789, 39000, El Oued, Algeria
  • Housseyn Chaoua University of El Oued, VTRS Laboratory, P.O. Box 789, 39000, El Oued, Algeria

Keywords:

Origanum majorana L, antioxidant activity, methanolic extract, molecular docking, molecular dynamics simulation

Abstract

Origanum majorana L. is a medicinal plant widely recognized for its therapeutic properties, particularly its antioxidant activity. In this study, the antioxidant potential of the methanolic extract was evaluated using three in vitro assays: DPPH, ABTS, and FRAP. The extract exhibited significant free radical scavenging activity with IC50 values of 4.052 ± 1.722 µg/mL for DPPH and 10.556 ± 0.52 µg/mL for ABTS, while the FRAP assay demonstrated a strong reducing power of 9.551 ± 0.85 µg/mL. Phytochemical screening confirmed the presence of flavonoids, phenolics, and terpenoids as major classes of bioactive compounds.

Molecular docking analysis was performed for the major constituents of the methanolic extract against glutathione reductase (PDB ID: 1GRE). Trans-thujone displayed the highest binding affinity (-7.73 kcal/mol), forming stable interactions with the enzyme's active site. Consequently, molecular dynamics simulation (100 ns) was conducted for the trans-thujone–1GRE complex to assess the dynamic stability of the interaction. The complex maintained a stable trajectory with a low average RMSD of 1.98 Å, minimal RMSF fluctuations, and consistent Rg (~21.5 Å), along with decreased SASA values, indicating compact structural conformation and reduced solvent exposure.

These findings highlight the strong antioxidant potential of Origanum majorana L methanolic extract and position trans-thujone as a promising lead compound for targeting oxidative stress-related enzymes such as glutathione reductase.

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Published

2025-10-03

How to Cite

Rouiha, A. ., Boudiaf, H. ., Kebache, S., LANEZ, E., Mohammed Larbi, . B., Boudebia, O. ., & Chaoua, H. . (2025). Comprehensive Phytochemical Characterization and Antioxidant Potential of Origanum majorana L. Methanolic Extract: Integrated In Vitro Assays and In Silico Evaluation of Glutathione Reductase Inhibition. Journal of the Algerian Chemical Society, 1(02), 1–22. Retrieved from https://jacs-dz.org/index.php/jacs/article/view/409

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Vol. 1 No. 02 (2025)

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