New mechanistic insights on Justicia vahlii Roth: UPLC-Q-TOF-MS and GC–MS based metabolomics, in-vivo, in-silico toxicological, antioxidant based anti-inflammatory and enzyme inhibition evaluation

Basit, Abdul; Ahmad, Saeed; Khan, Kashif-ur-Rehman; Sherif, Asmaa E.; Ati, Hanan Yehya Al; Ovatlarnporn, Chitchamai; Khan, Mohsin Abbas; Rao, Huma; Ahmad, Imtiaz; Shahzad, Muhammad Nadeem; Ghalloo, Bilal Ahmad; Shah, Hassan; Khan, Kifayatullah; Dilshad, Rizwana

doi:10.1016/j.arabjc.2022.104135

Cited by 17 publications

(9 citation statements)

References 117 publications

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“…Similarly, a phenolic acid cinnamoyl glucose 9 was found at m/z 309.09. Compound 1 showed peaks at m/z 127.03 and had a molecular formula of C 6 H 6 O 3 ; thus, it was identified as pyrogallol, consistent with previous reports (Cunha et al, 2017;Balkrishna et al, 2021;Brito et al, 2021;Fattahi et al, 2021). This analysis tentatively identified a total of five flavonoids.…”

Section: Phytochemical Compositionsupporting

confidence: 87%

“…These structures were placed in the active pockets using AutoDock Vina. The interactions were evaluated using Discovery Studio Visualizer (Basit et al, 2022b;Dilshad et al, 2022).…”

Section: Bioinformatic Analysismentioning

confidence: 99%

“…Significant amounts of other polyphenols, conidendrine, and skullcapflavone, were also identified. These compounds might explain the anti-inflammatory potential of HAECA based on previous reports of the significant antiinflammatory effect of polyphenols (Basit et al, 2022b). Frontiers in Chemistry frontiersin.org All the values are expressed as mean ± standard deviation (std) (n = 3).…”

Section: Phytochemical Compositionmentioning

confidence: 99%

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Evaluation of the anti-inflammatory, antioxidant, and cytotoxic potential of Cardamine amara L. (Brassicaceae): A comprehensive biochemical, toxicological, and in silico computational study

et al. 2023

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Introduction:Cardamine amara L. (Brassicaceae) is an important edible plant with ethnomedicinal significance. This study aimed at evaluating the phytochemical composition, anti-inflammatory, antioxidant and cytotoxicity aspects of the hydro-alcoholic extract of C. amara (HAECA).Methods: The phytochemical composition was evaluated through total phenolic contents (TPC), total flavonoid contents (TFC) determination and UPLC-QTOF-MS profiling. Anti-inflammatory evaluation of HAECA was carried out through the carrageenan induced paw edema model. Four in vitro methods were applied in the antioxidant evaluation of HAECA. MTT assay was used to investigate the toxicity profile of the species against human normal liver cells (HL7702), human liver cancer cell lines (HepG2) and human breast cancer cell lines (MCF-7). Three major compounds (Gentisic acid, skullcapflavone and conidendrine) identified in UPLC-Q-TOF-MS analysis were selected for in silico study against cyclooxygenase (COX-I and COX-II).Results and Discussion: The findings revealed that HAECA is rich in TPC (39.32 ± 2.3 mg GAE/g DE) and TFC (17.26 ± 0.8 mg RE/g DE). A total of 21 secondary metabolites were tentatively identified in UPLC-Q-TOF-MS analysis. In the MTT cytotoxicity assay, the extract showed low toxicity against normal cell lines, while significant anticancer activity was observed against human liver and breast cancer cells. The carrageenan induced inflammation was inhibited by HAECA in a dose dependent manner and showed a marked alleviation in the levels of oxidative stress (catalase, SOD, GSH) and inflammatory markers (TNF-α, IL-1β). Similarly, HAECA showed maximum antioxidant activity through the Cupric reducing power antioxidant capacity (CUPRAC) assay (31.21 ± 0.3 mg TE/g DE). The in silico study revealed a significant molecular docking score of the three studied compounds against COX-I and COX-I. Conclusively the current study encourages the use of C. amara as a novel polyphenolic rich source with anti-inflammatory and antioxidant potential and warrants further investigations on its toxicity profile.

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Section: Phytochemical Compositionsupporting

confidence: 87%

“…These structures were placed in the active pockets using AutoDock Vina. The interactions were evaluated using Discovery Studio Visualizer (Basit et al, 2022b;Dilshad et al, 2022).…”

Section: Bioinformatic Analysismentioning

confidence: 99%

Section: Phytochemical Compositionmentioning

confidence: 99%

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Evaluation of the anti-inflammatory, antioxidant, and cytotoxic potential of Cardamine amara L. (Brassicaceae): A comprehensive biochemical, toxicological, and in silico computational study

et al. 2023

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“…The TFC of each sample extract solution, including methanolic and its fractions, was assessed using a modified aluminum chloride method as reported in previous literature [ 80 ]. The stock solution for each extract solution had a concentration of 1 mg·mL −1 , prepared in methanol.…”

Section: Methodsmentioning

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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“…The prime role of urease is to hydrolyze urea, which is the key compound responsible for the normal body physiological functions [ 6 , 7 ]. Excess levels of urea and its metabolites within the body result in several disorders including hepatic coma urolithiasis, hepatic encephalopathy, urinary catheter encrustation, gastric and peptic ulcers and pyelonephritis [ 8 ]. Excessive ammonia is also responsible for alkalinity of the stomach, which in return increases the gastric mucosa permeability and tears down the gastrointestinal tract (GIT) epithelium.…”

Section: Introductionmentioning

confidence: 99%

Analysis of 1-Aroyl-3-[3-chloro-2-methylphenyl] Thiourea Hybrids as Potent Urease Inhibitors: Synthesis, Biochemical Evaluation and Computational Approach

Rasheed

Aziz

Saeed

et al. 2022

IJMS

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Urease is an amidohydrolase enzyme that is responsible for fatal morbidities in the human body, such as catheter encrustation, encephalopathy, peptic ulcers, hepatic coma, kidney stone formation, and many others. In recent years, scientists have devoted considerable efforts to the quest for efficient urease inhibitors. In the pharmaceutical chemistry, the thiourea skeleton plays a vital role. Thus, the present work focused on the development and discovery of novel urease inhibitors and reported the synthesis of a set of 1-aroyl-3-[3-chloro-2-methylphenyl] thiourea hybrids with aliphatic and aromatic side chains 4a–j. The compounds were characterized by different analytical techniques including FT-IR, 1H-NMR, and 13C-NMR, and were evaluated for in-vitro enzyme inhibitory activity against jack bean urease (JBU), where they were found to be potent anti-urease inhibitors and the inhibitory activity IC50 was found in the range of 0.0019 ± 0.0011 to 0.0532 ± 0.9951 μM as compared to the standard thiourea (IC50 = 4.7455 ± 0.0545 μM). Other studies included density functional theory (DFT), antioxidant radical scavenging assay, physicochemical properties (ADMET properties), molecular docking and molecular dynamics simulations. All compounds were found to be more active than the standard, with compound 4i exhibiting the greatest JBU enzyme inhibition (IC50 value of 0.0019 ± 0.0011 µM). The kinetics of enzyme inhibition revealed that compound 4i exhibited non-competitive inhibition with a Ki value of 0.0003 µM. The correlation between DFT experiments with a modest HOMO-LUMO energy gap and biological data was optimal. These recently identified urease enzyme inhibitors may serve as a starting point for future research and development.

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New mechanistic insights on Justicia vahlii Roth: UPLC-Q-TOF-MS and GC–MS based metabolomics, in-vivo, in-silico toxicological, antioxidant based anti-inflammatory and enzyme inhibition evaluation

Cited by 17 publications

References 117 publications

Evaluation of the anti-inflammatory, antioxidant, and cytotoxic potential of Cardamine amara L. (Brassicaceae): A comprehensive biochemical, toxicological, and in silico computational study

Evaluation of the anti-inflammatory, antioxidant, and cytotoxic potential of Cardamine amara L. (Brassicaceae): A comprehensive biochemical, toxicological, and in silico computational study

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

Analysis of 1-Aroyl-3-[3-chloro-2-methylphenyl] Thiourea Hybrids as Potent Urease Inhibitors: Synthesis, Biochemical Evaluation and Computational Approach

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