Background:Panicum turgidum, desert grass, has not reported any detailed phytochemical or biological study as yetObjective:To establish P. turgidum secondary metabolite profile and to assess its antihepatotoxic effectMaterials and Methods:Ultra-performance liquid chromatography (UPLC) coupled to quadrupole high-resolution time of flight mass spectrometry (qTOF-MS) was used for large-scale secondary metabolites profiling in P. turgidum extract, alongside assessing median lethal dose (LD50) and hepatoprotective effect against carbon tetrachloride (CCl4) intoxicationResults:A total of 39 metabolites were identified with flavonoids as the major class present as O/C-glycosides of luteolin, apigenin, isorhamnetin and naringenin, most of which are first time to be reported in Panicum sp. Antihepatotoxic effect of P. turgidum crude extract was revealed via improving several biochemical marker levels and mitigation against oxidative stress in the serum and liver tissues, compared with CCl4 intoxicated group and further confirmed by histopathological examination.Conclusion:This study reveals that P. turgidum, enriched in C-flavonoids, presents a novel source of safe antihepatotoxic agents and further demonstrates the efficacy of UPLC-MS metabolomics in the field of natural products drug discovery.SUMMARY UPLC coupled to qTOF-MS was used for large scale secondary metabolites profiling in P. turgidum.A total of 39 metabolites were identified with flavonoids amounting as the major metabolite class.Anti-hepatotoxic effect of P. turgidum extract was revealed via several biochemical markers and histopathological examination.This study reveals that P. turgidum, enriched in C-flavonoids, present a novel source of antihepatotoxic agents. Abbreviations used: UPLC: Ultra-performance liquid chromatography (UPLC), LD50: median lethal dose, MDA: malondialdehyde, GSH: glutathione reductase, CAT: catalase, SOD: superoxide dismutase, ALT: alanine aminotransferase, AST: aspartate aminotransferase, ALP: alkaline phosphatase, TG: triglycerides.
Despite the fact that Echium angustifolium growing in Egypt is used for grazing and medicinal uses, as well as a previous work showed that some isolated lignans revealed strong cytotoxic activity, there is rarity of scientific data concerning the chemical and biological profiles of the plant. Accordingly, our study was conducted to complementarily investigate in vitro anticancer activity of the plant's aerial parts supported by bioguided chromatographic fractionation of the total extract along with tentative identification of the bioactive fractions. Our results represented that the total extract inhibited the growth of HEPG2 and HCT116 cancer cell lines with IC 50 = 22 ± 0.6 and 15 ± 1.1 µg/ml, respectively. Two promising subfractions (Ea-DfD and Ea-DfE) resulting from extensive fractionation possessed remarkable anticancer activities with IC 50 10 ± 0.2 and 4 ± 0.5 µg/ml against HEPG2 and IC 50 4 ± 0.8 and 11 ± 0.7 µg/ ml toward HCT116, respectively. Additionally, the antioxidant activity of these two active subfractions was evaluated in vitro using the 2,2′-diphenyl-1-picryl-hydrazyl hydrate, 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulphonate), ferricreducing ability power, and oxygen radical absorbance capacity assays which confirmed their antioxidant potential compared to Trolox (reference drug). Furthermore, these activities could be attributed to the presence of phenolic acid derivatives and lignans in Ea-DfD and Ea-DfE that were tentatively identified using LC-ESI-MS analysis.
Our previous findings elucidated that the hydroethanolic extract of Echium angustifolium M ill. aerial parts and its defatted (polar) fraction supported by bio-guided fractionation possessed potential anticancer and antioxidant activities, as well as other documented plant therapeutic uses. Consequently, the present study aimed to evaluate the hexane (non-polar) extract of E. angustifolium aerial parts for in vitro anticancer, antioxidant, and anti-inflammatory activities accompanied by characterization of its bioactive constituents using GC-M S and LC-ESI-M S techniques in order to gain a deeper understanding of this medicinal plant that could be developed as a phytomedicine. This extract exhibited high inhibition against HCT116 (IC 50 = 12 µg/mL) & HEPG2 (IC 50 = 18 µg/mL) cancer cell lines, with antioxidant and anti-inflammatory potentials. GC-M S of the analyzed extract led to identifying 24 volatile constituents, among them, ethyl esters of palmitic acid and linoleic acid were the most abundant oxygenated compounds. M eanwhile, 10 nonvolatile components were annotated by LC-ESI-M S comprising five phenolic acid derivatives, two lignans, echimidine, acetylshikonin, and quinic acid. M oreover, some of these phytoconstituents were identified in this plant species for the first time. These results justify using non-polar E. angustifolium extract as a possible source of anticancer, antioxidant, and anti-inflammatory agents, which can be better confirmed by further in vivo studies.
(1) Background: SARS-CoV-2 Omicron BA.1 is the most common variation found in most countries and is responsible for 99% of cases in the United States. To overcome this challenge, there is an urgent need to discover effective inhibitors to prevent the emerging BA.1 variant. Natural products, particularly flavonoids, have had widespread success in reducing COVID-19 prevalence. (2) Methods: In the ongoing study, fifteen compounds were annotated from Echium angustifolium and peach (Prunus persica), which were computationally analyzed using various in silico techniques. Molecular docking calculations were performed for the identified phytochemicals to investigate their efficacy. Molecular dynamics (MD) simulations over 200 ns followed by molecular mechanics Poisson–Boltzmann surface area calculations (MM/PBSA) were performed to estimate the binding energy. Bioactivity was also calculated for the best components in terms of drug likeness and drug score. (3) Results: The data obtained from the molecular docking study demonstrated that five compounds exhibited remarkable potency, with docking scores greater than −9.0 kcal/mol. Among them, compounds 1, 2 and 4 showed higher stability within the active site of Omicron BA.1, with ΔGbinding values of −49.02, −48.07, and −67.47 KJ/mol, respectively. These findings imply that the discovered phytoconstituents are promising in the search for anti-Omicron BA.1 drugs and should be investigated in future in vitro and in vivo research.
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