Chemical profiling of Justicia vahlii Roth. (Acanthaceae) using UPLC-QTOF-MS and GC-MS analysis and evaluation of acute oral toxicity, antineuropathic and antioxidant activities

Basit, Abdul; Ahmad, Saeed; Khan, Kashif-ur-Rehman; Naeem, Abid; Usman, Muhammad; Ahmed, Imtiaz; Shahzad, Muhammad Nadeem

doi:10.1016/j.jep.2021.114942

Cited by 26 publications

(8 citation statements)

References 68 publications

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“…The clinical application of herbal drugs without scientific evidence of their safety profile may lead to serious concerns regarding their toxicity. Therefore, various in vivo models are applied to investigate the toxicity of plant extracts [ 36 ]. In this study, the toxicity of CFTD and BFTD was investigated using in vivo oral toxicity test.…”

Section: Discussionmentioning

confidence: 99%

Chemical Composition and Biological Evaluation of Typha domingensis Pers. to Ameliorate Health Pathologies: In Vitro and In Silico Approaches

Dilshad

Khan

Saeed

et al. 2022

BioMed Research International

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Human diseases are becoming more prevalent, necessitating the development of modalities to overcome the challenges of treating various disorders. In the current research, we analyzed the biomedicinal role of Typha domingensis which is an important medicinal plant. The species is traditionally used in the treatment of neurological disorders and skin malignancies. The chloroform (CFTD) and n-butanol fractions of T. domingensis (BFTD) were subjected to chemical profiling through the determination of total polyphenolic contents and GC-MS analysis. The oral toxicity test was applied to investigate the toxicity of the extracts. Antioxidant capacity was analyzed by four in vitro methods: DPPH, ABTS, FRAP, and CUPRAC. The pharmacological potential was evaluated through clinically significant enzyme inhibition assays, thrombolytic, and antimicrobial activities. In silico molecular docking approach was applied to confirm the role of T. domingensis against the enzymes. The polyphenolic quantification revealed that the BFTD was comparatively rich in total phenolic and flavonoid contents (97.14 milligrams gallic acid equivalent (mg GAE/g) and 362.5 milligrams quercetin equivalent per gram of dry extract (mg QE/g DE), respectively), as compared to the CFTD. The GC-MS analysis of the CFTD and BFTD resulted in the tentative identification of 67 and 29 compounds, respectively, with the major components of fatty acids and essential oil. The oral toxicity test revealed the safety and biocompatibility of CFTD and BFTD. Both the fractions showed promising antioxidant activity. Tyrosinase was found as the major enzyme inhibited by BFTD (78.67%) and CFTD (68.09%), whereas the standard kojic acid showed 85.58% inhibition. The inhibition results of acetylcholinesterase and butyrylcholinesterase by BFTD (71.65 and 60.79%, respectively) are higher than CFTD. Both the fractions were found active against various strains of bacteria. Furthermore, the molecular docking studies of the compounds showed a good docking score against all the docked enzymes among which deoxycaesaldekarin C was found with the highest binding affinities in comparison to the standard. The current study suggests that T. domingensis is nontoxic and can be a potential source of phytoconstituents with promising pharmacological potential.

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Section: Discussionmentioning

confidence: 99%

Chemical Composition and Biological Evaluation of Typha domingensis Pers. to Ameliorate Health Pathologies: In Vitro and In Silico Approaches

Dilshad

Khan

Saeed

et al. 2022

BioMed Research International

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“…The highest total phenolic contents of n-butanol fraction, calculated from the calibration curve (R 2 = 0.999), was 155.64 ± 0.66 gallic acid equivalent/g of dry extract, and the highest total flavonoid content of n-hexane fraction (R 2 = 0.998) was 256.10 ± 1.02 quercetin equivalent/g of dry extract (Figure 1). Redox properties have been exhibited by phenolic compounds and are responsible for their antioxidant potential [58]. These are the hydroxyl groups which impart radical scavenging potential to phenolic compounds so the total phenolic contents might be considered as a basis for antioxidant activity.…”

Section: Discussionmentioning

confidence: 99%

Efficacy of Phytochemicals Derived from Roots of Rondeletia odorata as Antioxidant, Antiulcer, Diuretic, Skin Brightening and Hemolytic Agents—A Comprehensive Biochemical and In Silico Study

et al. 2022

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Roots of Rondeletia odorata are a rich source of phytochemicals with high antioxidant potential and thus may possess health benefits. This study used the LC-MS technique to identify phytoconstituents in R. odorata roots extract/fractions. Results revealed that n-butanol fraction and ethanolic extract contained total phenolic and flavonoid contents with values of 155.64 ± 0.66 mgGAE/g DE and 194.94 ± 0.98 mgQE/g DE, respectively. Significant potential of antioxidants was observed by DPPH, CUPRAC and FRAP methods while the ABTS method showed moderate antioxidant potential. Maximum % inhibition for urease, tyrosinase and carbonic anhydrase was shown by ethanolic extract (73.39 ± 1.11%), n-butanol soluble fraction (80.26 ± 1.59%) and ethyl acetate soluble fraction (76.50 ± 0.67%) which were comparable with thiourea (standard) (98.07 ± 0.74%), kojic acid (standard) (98.59 ± 0.92%) and acetazolamide (standard) (95.51 ± 1.29%), respectively, while all other extract/fractions showed moderate inhibition activity against these three enzymes. Hemolytic activity was also observed to range from 18.80 ± 0.42 to 3.48 ± 0.69% using the standard (triton X-100) method. In total, 28 and 20 compounds were identified tentatively by LC-MS analysis of ethanolic extract and n-butanol soluble fraction, respectively. Furthermore, molecular docking was undertaken for major compounds identified by LC-MS for determining binding affinity between enzymes (urease, tyrosinase and carbonic anhydrase) and ligands. It was concluded that active phytochemicals were present in roots of R. odorata with potential for multiple pharmacological applications and as a latent source of pharmaceutically important compounds. This should be further explored to isolate important constituents that could be used in treating different diseases.

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“…As a result, EAVO may be a source of free radical scavengers that naturally combat high ROS burdens. Phenolic compounds demonstrate redox characteristics, with the ability to act as antioxidants [ 57 ]. There was no comprehensive study reported on the antioxidant activity of the different solvents i.e., methanolic extract, n -hexane fraction, ethyl acetate fraction and n -butanol fraction of the whole plant of V. officinalis .…”

Section: Discussionmentioning

confidence: 99%

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

et al. 2022

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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.

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Chemical profiling of Justicia vahlii Roth. (Acanthaceae) using UPLC-QTOF-MS and GC-MS analysis and evaluation of acute oral toxicity, antineuropathic and antioxidant activities

Cited by 26 publications

References 68 publications

Chemical Composition and Biological Evaluation of Typha domingensis Pers. to Ameliorate Health Pathologies: In Vitro and In Silico Approaches

Chemical Composition and Biological Evaluation of Typha domingensis Pers. to Ameliorate Health Pathologies: In Vitro and In Silico Approaches

Efficacy of Phytochemicals Derived from Roots of Rondeletia odorata as Antioxidant, Antiulcer, Diuretic, Skin Brightening and Hemolytic Agents—A Comprehensive Biochemical and In Silico Study

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

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