Antidiabetic functionality of Vitex negundo L. leaves based on UHPLC-QTOF-MS/MS based bioactives profiling and molecular docking insights

Nadeem, Muhammad; Mumtaz, M.; Danish, Muhammad; Rashid, Umer; Mukhtar, Hamid; Irfan, Ahmad

doi:10.1016/j.indcrop.2020.112445

Cited by 33 publications

(24 citation statements)

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“…Our research group has already explored the synergistic effects of constituents of different plant extracts against α-glucosidase via docking simulations (Nadeem et al, 2019(Nadeem et al, , 2020aFarooq et al, 2020). Hence, we also performed docking simulations in order to correlate the in-vitro results and to explore the possible role of putative bioactive compounds identified in the chloroform fraction of Eryngium caeruleum.…”

Section: Results Of Docking Studiesmentioning

confidence: 99%

“…Tocopherol, phytol, thymol, Falcarinol and linolenic acid form hydrogen bond interactions with the residues present in the catalytic triad (Asp214, Glu276, and Asp349). A number of active constituents' form π-π stacking with key amino acid residues; Phe157, Phe177, Phe300 (Table 8) (Nadeem et al, 2019(Nadeem et al, , 2020aFarooq et al, 2020). Tocopherol has shown the most stable ligand-enzyme complex with the binding energy −7.7008 kcal/mol.…”

Section: Results Of Docking Studiesmentioning

confidence: 99%

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Treating Hyperglycemia From Eryngium caeruleum M. Bieb: In-vitro α-Glucosidase, Antioxidant, in-vivo Antidiabetic and Molecular Docking-Based Approaches

et al. 2020

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Natural-based drugs are believed to be safe, effective and economical. Based on the medicinal importance of the genus Eryngium and unexplored nature of Eryngium caeruleum, we have evaluated its antidiabetic and antioxidant potentials. Both in-vitro and in-vivo assays have been carried out for antidiabetic assays. The antioxidant activity was determined by using different free radicals [i.e., 1,1-diphenyl,2-picrylhydrazyl (DPPH), 2,2-azinobis[3-ethylbenzthiazoline]-6-sulfonic acid (ABTS), and hydrogen peroxide (H2O2)]. Moreover, different phytoconstituents were identified in the most active solvent fraction by GC-MS analysis. Furthermore, comparative fingerprints of methanolic extract and chloroform fraction were also analyzed via High Performance Liquid Chromatography coupled with Diode Array Detector (HPLC-DAD). The crude methanolic extract of E. caeruleum (Ec.Cr) and its sub-fractions [i.e., n-hexane (Ec.Hex), chloroform (Ec.Chf), ethyl acetate (Ec.EtAc), and aqueous (Ec.Aq) were employed in this study]. In the α-glucosidase inhibition assay, a concentration-dependent inhibitory response was observed against the enzyme. The most active sample was Ec.Chf which revealed an IC50 of 437 μg/ml in comparison to the standard acarbose (IC50 25 μg/ml). The rest of the samples showed moderate inhibition of α-glucosidase. In antioxidant assays, Ec.Chf and Ec.Cr exhibited a considerable scavenging effect against all the free radicals. The IC50 values recorded for Ec.Chf were 112, 109, and 150 μg/ml against DPPH, ABTS, and H2O2 respectively. Based on the in-vitro potential of Ec.Chf, this was subjected to the in-vivo model experiment. The Ec.Chf lowered the blood glucose level up to 10.3 mmol/L at 500 μg/Kg. The Ec.Chf was also subjected to GC-MS analysis. The GC-MS analysis confirmed the presence of 60 compounds. The identified phytoconstituents consist of some essential compounds previously reported with antidiabetic and antioxidant studies, which include thymol, tocopherol, phytol, nerolidol, (I)-neophytadiene, linolenic acid, and falcarinol. Similarly, the HPLC-DAD chromatograms of Ec.Cr and Ec.Chf exhibited a variety of peaks, which further demonstrates the possibility of important phytochemicals. In a nutshell, we can conclude that Eryngium caeruleum is a potential source of bioactive compounds which may be beneficial for the management of ailments like diabetes and free radicals mediated disorders. Molecular docking was performed to explore the possible role of all the identified bioactive compounds in the chloroform fraction of Eryngium caeruleum into active sites of the homology model of α-glucosidase.

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Section: Results Of Docking Studiesmentioning

confidence: 99%

Section: Results Of Docking Studiesmentioning

confidence: 99%

Treating Hyperglycemia From Eryngium caeruleum M. Bieb: In-vitro α-Glucosidase, Antioxidant, in-vivo Antidiabetic and Molecular Docking-Based Approaches

et al. 2020

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“…Studies have confirmed the role of docking analysis to predict the potential amino acid residues, which may be of great therapeutic importance [20,21]. The secondary metabolites of plants may be docked in various enzymes to evaluate their binding affinity which serves as supporting evidence for in vitro findings like percentage inhibition or IC 50 values [14,22].…”

Section: Introductionmentioning

confidence: 85%

The In Vitro α-Glucosidase Inhibition Activity of Various Solvent Fractions of Tamarix dioica and 1H-NMR Based Metabolite Identification and Molecular Docking Analysis

Niaz

Adnan

Bashir

et al. 2021

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The Tamarix dioica (T. dioica) is widely used medicinal plant to cure many chronic ailments. T. dioica is being used to manage diabetes mellitus in traditional medicinal system; however, very little scientific evidence is available on this plant in this context. The current study involves the fractionation of crude methanolic extract of T. dioica using n-hexane, ethyl acetate, chloroform, and n-butanol. The screening for antioxidant activity using 2,2-diphenyl-1-picrylhydrazyl (DPPH) assay was carried out. The in vitro antidiabetic potential was assessed by measuring α-glucosidase inhibition. Total phenolic and flavonoid contents were also determined for each fraction. The metabolites were identified using highly sensitive and emerging 1H-NMR technique. The results revealed the ethyl acetate fraction as the most potent with DPPH scavenging activity of 84.44 ± 0.21% and α-glucosidase inhibition with IC50 value of 122.81 ± 2.05 µg/mL. The total phenolic and flavonoid content values of 205.45 ± 1.36 mg gallic acid equivalent per gram dried extract and 156.85 ± 1.33 mg quercetin equivalent per gram dried extract were obtained for ethyl acetate fraction. The bucketing of 1H-NMR spectra identified 22 metabolites including some pharmacologically important like tamarixetin, tamaridone, quercetin, rutin, apigenin, catechin, kaempferol, myricetin and isorhamnetin. Leucine, lysine, glutamic acid, aspartic acid, serine, and tyrosine were the major amino acids identified in ethyl acetate fraction. The molecular docking analysis provided significant information on the binding affinity among secondary metabolites and α-glucosidase. These metabolites were most probably responsible for the antioxidant activity and α-glucosidase inhibitory potential of ethyl acetate fraction. The study ascertained the ethnomedicinal use of T. dioica to manage diabetes mellitus and may be a helpful lead towards naturopathic mode for anti-hyperglycemia.

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“…Moreover, the phytochemical profiling may provide logical reasons for the medicinal properties of plants. The combination of chromatographic techniques with mass spectrometry has provided a great opportunity to profile secondary metabolites in a complex mixture like plant extracts 14 …”

Section: Introductionmentioning

confidence: 99%

“…The combination of chromatographic techniques with mass spectrometry has provided a great opportunity to profile secondary metabolites in a complex mixture like plant extracts. 14 Cycas circinalis, of family Cycadaceae, is native plant to South East Asia and is widely cultivated as an ornamental plant, and a few compounds in its leaves are reported to have moderate antibacterial properties. 15 The male cones and seeds were reported to have aphrodisiac activity, stimulant characteristics, and antibacterial and antioxidant properties.…”

Section: Introductionmentioning

confidence: 99%

Polyphenol fingerprinting and hypoglycemic attributes of optimized Cycas circinalis leaf extracts

et al. 2020

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BACKGROUND Cycas circinalis leaves are used to treat diabetes mellitus in local medicinal systems without any scientifically proved information on their medicinal potential and phytochemicals. In this study, the total phenolic contents, total flavonoid contents, and 2,2‐diphenyl‐1‐picrylhydrazyl (DPPH) scavenging and inhibitory effects on α‐glucosidase and α‐amylase were determined for optimized hydroethanolic leaf extracts. Secondary metabolites were identified using ultra‐high‐performance liquid chromatography–quadrupole time‐of‐flight mass spectrometry (UHPLC–QTOF‐MS/MS). In vivo studies on diabetic albino mice were also carried out to evaluate the impact of the most active extract on their blood glucose levels. RESULTS The 60% ethanolic extract showed the highest extract yield (209.70 ± 0.20 g kg−1) and total phenolic (154.24 ± 3.28 mg gallic acid equivalent) and flavonoid (78.52 ± 1.65 mg rutin equivalent per gram dried extract) contents and exhibited the maximum DPPH scavenging activity (IC50 = 59.68 ± 2.82 μg mL−1). The IC50 values for inhibition of α‐glucosidase (58.42 ± 2.22 μg mL−1) and α‐amylase (74.11 ± 1.70 μg mL−1) were also significant for the 60% ethanolic extract. The untargeted UHPLC–QTOF‐MS/MS‐based metabolite profiling confirmed the presence of iridoid glucoside, gibberellin A4, O‐β‐d‐glucosyl‐4‐hydroxy‐cinnamate, 3‐methoxy‐2‐phyenyl‐4H‐furo[2,3‐h]chromen‐4‐one, kaempferol, withaferin A, amentoflavone, quercitin‐3‐O‐(6″‐malonyl glucoside), ellagic acid, and gallic acid. Plant extract at a dose of 500 mg kg−1 body weight reduced the blood glucose level by a considerable extent and also improved the lipid profile of diabetic mice after a 28‐day trial. CONCLUSION The findings revealed the medicinal potential of C. circinalis leaves to treat diabetes mellitus and provided the nutraceutical leads for functional food development. © 2020 Society of Chemical Industry

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Antidiabetic functionality of Vitex negundo L. leaves based on UHPLC-QTOF-MS/MS based bioactives profiling and molecular docking insights

Cited by 33 publications

References 58 publications

Treating Hyperglycemia From Eryngium caeruleum M. Bieb: In-vitro α-Glucosidase, Antioxidant, in-vivo Antidiabetic and Molecular Docking-Based Approaches

Treating Hyperglycemia From Eryngium caeruleum M. Bieb: In-vitro α-Glucosidase, Antioxidant, in-vivo Antidiabetic and Molecular Docking-Based Approaches

The In Vitro α-Glucosidase Inhibition Activity of Various Solvent Fractions of Tamarix dioica and 1H-NMR Based Metabolite Identification and Molecular Docking Analysis

Polyphenol fingerprinting and hypoglycemic attributes of optimized Cycas circinalis leaf extracts

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