Metabolic Profiling by GC-MS, In Vitro Biological Potential, and In Silico Molecular Docking Studies of Verbena officinalis

Abstract

<i>Verbena officinalis</i> L. is a traditionally important medicinal herb that has a rich source of bioactive phytoconstituents with biological benefits. The objective of this study was to assess the metabolic profile and in vitro biological potential of <i>V. officinalis</i>. The bioactive phytoconstituents were evaluated by preliminary phytochemical studies, estimation of polyphenolic contents, and gas chromatography-mass spectrometry (GC-MS) analysis of all fractions (crude methanolic, <i>n</i>-hexane, ethyl acetate, and <i>n</i>-butanol) of <i>V. officinalis</i>. The biological investigation was performed by different assays including antioxidant assays (DPPH, ABTS, CUPRAC, and FRAP), enzyme inhibition assays (urease and α-glucosidase), and hemolytic activity. The ethyl acetate extract had the maximum concentration of total phenolic and total flavonoid contents (394.30 ± 1.09 mg GAE·g^-1 DE and 137.35 ± 0.94 mg QE·g^-1 DE, respectively). Significant antioxidant potential was observed in all fractions by all four antioxidant methods. Maximum urease inhibitory activity in terms of IC₅₀ value was shown by ethyl acetate fraction (10 ± 1.60 µg mL^-1) in comparison to standard hydroxy urea (9.8 ± 1.20 µg·mL^-1). The <i>n</i>-hexane extract showed good α-glucosidase inhibitory efficacy (420 ± 20 µg·mL^-1) as compared to other extract/fractions. Minimum hemolytic activity was found in crude methanolic fraction (6.5 ± 0.94%) in comparison to positive standard Triton X-100 (93.5 ± 0.48%). The GC-MS analysis of all extract/fractions of <i>V. officinalis</i> including crude methanolic, <i>n</i>-hexane, ethyl acetate, and <i>n</i>-butanol fractions, resulted in the identification of 24, 56, 25, and 9 bioactive compounds, respectively, with 80% quality index. Furthermore, the bioactive compounds identified by GC-MS were analyzed using in silico molecular docking studies to determine the binding affinity between ligands and enzymes (urease and α-glucosidase). In conclusion, <i>V. officinalis</i> possesses multiple therapeutical potentials, and further research is needed to explore its use in the treatment of chronic diseases.