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

Autor: Nisar R; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, The Islamia University of Bahawalpur, Bahawalpur 63100, Pakistan.; Department of Chemistry and Physics, College of Sciences and Mathematics, Arkansas State University, Jonesboro, AR 72404, USA., Ahmad S; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, The Islamia University of Bahawalpur, Bahawalpur 63100, Pakistan., Khan KU; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, The Islamia University of Bahawalpur, Bahawalpur 63100, Pakistan., Sherif AE; Department of Pharmacognosy, College of Pharmacy, Prince Sattam bin Abdul Aziz University, Alkharj 11942, Saudi Arabia.; Department of Pharmacognosy, Faculty of Pharmacy, Mansoura University, Mansoura 35516, Egypt., Alasmari F; Department of Pharmacology and Toxicology, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia., Almuqati AF; Department of Pharmaceutical Chemistry, College of Pharmacy, University of Hafr Al-Batin, Hafr Al-Batin 31991, Saudi Arabia., Ovatlarnporn C; Department of Pharmaceutical Chemistry, Faculty of Pharmaceutical Sciences, Prince of Songkla University, Hat Yai 90110, Thailand., Khan MA; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, The Islamia University of Bahawalpur, Bahawalpur 63100, Pakistan., Umair M; Department of Food Science and Engineering, College of Chemistry and Engineering, Shenzhen University, Shenzhen 518060, China., Rao H; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, The Islamia University of Bahawalpur, Bahawalpur 63100, Pakistan., Ghalloo BA; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, The Islamia University of Bahawalpur, Bahawalpur 63100, Pakistan., Khurshid U; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, The Islamia University of Bahawalpur, Bahawalpur 63100, Pakistan., Dilshad R; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, The Islamia University of Bahawalpur, Bahawalpur 63100, Pakistan., Nassar KS; Department of Food, Dairy Science and Technology, Faculty of Agriculture, Damanhour University, Damanhour 22516, Egypt., Korma SA; Department of Food Science, Faculty of Agriculture, Zagazig University, Zagazig 44519, Egypt.; School of Food Science and Engineering, South China University of Technology, Guangzhou 510641, China.
Jazyk: angličtina
Zdroj: Molecules (Basel, Switzerland) [Molecules] 2022 Oct 08; Vol. 27 (19). Date of Electronic Publication: 2022 Oct 08.
DOI: 10.3390/molecules27196685
Abstrakt: 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 IC 50 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.
Databáze: MEDLINE
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