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Title: Verbena officinalis Molecular Docking, In Vitro Biological Potential, and Metabolic Profiling by GC-MS
Abstract: A traditionally significant medicinal herb, Verbena officinalis L., is a rich source of bioactive phytoconstituents with biological advantages. This study’s goal was to evaluate V. officinalis’s metabolic profile and in vitro biological potential. Preliminary phytochemical analyses, estimates of the polyphenolic contents, and gas chromatography-mass spectrometry (GC-MS) analyses of all fractions (crude methanolic, n-hexane, ethyl acetate, and n-butanol) of V. officinalis were used to evaluate the bioactive phytoconstituents. The biological investigation was carried out using a variety of assays, including those for enzyme inhibition (urease and -glucosidase), antioxidant assays (DPPH, ABTS, CUPRAC, and FRAP), and hemolytic activity. The highest concentration of total phenolic and total flavonoid contents (394.30 1.09 mg GAEg1 DE and 137.35 0.94 mg QEg1 DE, respectively) was found in the ethyl acetate extract. All four antioxidant methods detected significant antioxidant potential in all fractions. In comparison to standard hydroxy urea (9.8 1.20 gmL), ethyl acetate fraction (10 1.60 gmL) demonstrated the highest level of urease inhibitory activity in terms of IC50 value. In comparison to other extracts/fractions, the n-hexane extract demonstrated good -glucosidase inhibitory efficacy (420 20 gmL-1). In comparison to the positive standard Triton X 100 (93.5 0.48%), the crude methanolic fraction had the least amount of hemolytic activity (6.5 0.94%). With an 80% quality index, the GC-MS analysis of all V. officinalis extract/fractions, including crude methanolic, n-hexane, ethyl acetate, and n-butanol fractions, identified 24, 56, 25, and 9 bioactive compounds, respectively. In silico molecular docking studies were used to analyze the bioactive compounds discovered by GC-MS and determine the binding affinities between ligands and enzymes (urease and -glucosidase). In conclusion, V. officinalis has a variety of therapeutic potentials, and more research is required to investigate how it might be used to treat chronic illnesses.
Keywords: Verbena officinalis; natural compounds; flavonoids; polyphenols; GC-MS; antioxidant; chronic diseases; hemolytic activity; molecular docking
Paper Quality: SCOPUS / Web of Science Level Research Paper
Subject: Chemistry
Writer Experience: 20+ Years
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