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

Abstract

Verbena officinalis 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 V. officinalis. 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, n-hexane, ethyl acetate, and n-butanol) of V. officinalis. 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 n-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 V. officinalis including crude methanolic, n-hexane, ethyl acetate, and n-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, V. officinalis possesses multiple therapeutical potentials, and further research is needed to explore its use in the treatment of chronic diseases.

Integration of high-throughput omics technologies in medicinal plant research: The new era of natural drug discovery

“…Technological advances in mass spectrometry-based platforms have facilitated the separation and identification of multiple metabolomic profiles of medicinal plants. With the implementation of the Herbal Genome Project ( Chen et al., 2011 ; Su et al., 2022 ) and the development of traditional Chinese medicine synthetic biology ( Mortimer, 2019 ), the metabolomic research of medicinal plants will accelerate the discovery of novel bioactive compounds with pharmacological potential ( Bhardwaj et al., 2022 ; Nisar et al., 2022 ).…”

Phytochemical characterization of Typha domingensis and the assessment of therapeutic potential using in vitro and in vivo biological activities and in silico studies

“…The standard procedure was already established (Nisar et al, 2022) for the α-glucosidase inhibition activity, with a few minor adjustments. The extracts and the standard solutions were prepared in the concentration of 1 mg/mL along with different dilutions of 0.05-1 mg/mL.…”

“…The urease inhibition assay for TDME was appropriate with minor changes to an earlier described procedure (Nisar et al, 2022). The Frontiers in Chemistry frontiersin.org extract and standard (thiourea) solutions were prepared at a concentration of 1 mg/mL, and different dilutions were also prepared (0.05-1 mg/mL).…”

Chemical Characterisation, Antidiabetic, Antibacterial, and In Silico Studies for Different Extracts of Haloxylon stocksii (Boiss.) Benth: A Promising Halophyte

“…The hepatic biosynthesis of glucose is reduced, insulin receptor sensitivity is increased, insulin secretion is stimulated, and peripheral glucose absorption is raised. Antidiabetic medications can prolong digestion and intestinal carbohydrate absorption, which aids in regulating blood sugar levels after meals [13]. Recent studies suggest that by delaying digestion, α-amylase and α-glucosidase inhibitors help to regulate blood sugar levels after meals [14].…”

“…For determination of the antidiabetic potential crude methanolic and DCM extracts of both aerial and root, parts were also analysed using α-glucosidase inhibitory assay [13]. For this analysis, 1 mL of each extracted part was mixed with 100 µL of phosphate buffer of pH 5.9.…”