Tandem high resolution mass spectrometry based phytochemical composition of Sauromatum guttatum tubers and its enzyme inhibitory potential with molecular docking

Bashir, Kashif; Naz, Sadia; Rasheed, Hafiz Majid; Farooq, Umar; Shah, Abdul Jabbar; McCauley, Erin P.; Crews, Phillip; Khan, Taous

doi:10.1016/j.chroma.2022.463055

Cited by 4 publications

(3 citation statements)

References 41 publications

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“…They have been proven for their potential to inhibit α-amylase and αglucosidase. Several crude extracts from Artemisia capillaris, Costus spiralis, Ficus deltoidea, Gmelina philippensis, Gymnocarpos decandrus, Hylocereus polyrhizus Sauromatum guttatum, and Vigna radiata have inhibitory activities against α-amylase and αglucosidase activities [30][31][34][35][36][37][38][39][40].…”

Section: Vigna Radiatamentioning

confidence: 99%

An in silico ADME/T and molecular docking studies of C-glycosyl flavones derived from Peperomia blanda (Jacq.) Kunth for the management of diabetes

Purba,

Rahayu,

Timotius

2023

JPP

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The present in silico study was to compile the results of interaction between C-glucosyl flavone ligands from Peperomia blanda (vitexin, isovitexin, schaftoside, vicenin 2 and vicenin 3) and multi-diabetic proteins (α-amylase, α-glucosidase, GLUT1, DPP4, PTP1B). The sdf 3D formats of five bioactive C-glycosylated flavones were obtained from the PubChem database. The proteins were obtained from the Protein Data Bank. Protein preparation was performed using BIOVIA Discovery Studio 2021 Client 21.1. All ligands and proteins were converted to pdbqt format using Pyrx 0.8. Subsequently, docking was conducted using Pyrx 0.8. Molsoft, Molinspiration, and Swiss ADME were used to evaluate the ligand's properties and drug-likeness score. Five ligands of C-glycosylated flavones from Peperomia blanda, like vitexin, isovitexin, schaftoside, vicenin 2, and vicenin 3 are potent inhibitors of α-amylase, α-glucosidase, GLUT1, DPP4, PTP1B, their capacity is comparable with quercetin and other controls. Peperomia blanda is a potential herb for antidiabetic therapy due to its C-glucosylated flavone content. Moreover, C-glucosylated flavones can be considered significant compounds for antidiabetic therapy.

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Section: Vigna Radiatamentioning

confidence: 99%

An in silico ADME/T and molecular docking studies of C-glycosyl flavones derived from Peperomia blanda (Jacq.) Kunth for the management of diabetes

Purba,

Rahayu,

Timotius

2023

JPP

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“…Some typical fragmentation patterns were distinctive for the tentative identification of flavonoid glycoside showing galactose (162), rhamnose (146), and glucose (162) for O-glycosides [21]. Moieties such as 60, 90, and 120 were characteristic of C-glycosides [22]. Gallic acid and HCA fragmented with the loss of CO 2 moiety [23].…”

Section: Total Phenolic Contentsmentioning

confidence: 99%

“…The LC-MS/MS analysis was carried out using the electrospray ionization (ESI) technique in negative ion mode. The Global Natural Product Social (GNPS) molecular networking platform (https://gnps.ucsd.edu/ProteoSAFe/static/gnps-splash.jsp, accessed on 30 October 2022) and its various tools were used for the dereplication and tentative identification of the various phytochemical constituents of the crude extract and its fractions [22].…”

Section: Lc-ms/ms-based Metabolomic Profilingmentioning

confidence: 99%

LC-MS/MS-Based Metabolomic Profiling of Constituents from Glochidion velutinum and Its Activity against Cancer Cell Lines

Shah

Bashir²,

Rasheed

et al. 2022

Molecules

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This study aimed to establish the phytochemical profile of Glochidion velutinum and its cytotoxic activity against prostate cancer (PC-3) and breast cancer (MCF-7) cell lines. The phytochemical composition of G. velutinum leaf extract and its fractions was established with the help of total phenolic and flavonoid contents and LC-MS/MS-based metabolomics analysis. The crude methanolic extract and its fractions were studied for pharmacological activity against PC-3 and MCF-7 cell lines using the MTT assay. The total phenolic content of the crude extract and its fractions ranged from 44 to 859 µg GAE/mg of sample whereas total flavonoid contents ranged from 20 to 315 µg QE/mg of sample. A total of forty-eight compounds were tentatively dereplicated in the extract and its fractions. These phytochemicals included benzoic acid derivatives, flavans, flavones, O-methylated flavonoids, flavonoid O- and C-glycosides, pyranocoumarins, hydrolysable tannins, carbohydrate conjugates, fatty acids, coumarin glycosides, monoterpenoids, diterpenoids, and terpene glycosides. The crude extract (IC50 = 89 µg/mL), the chloroform fraction (IC50 = 27 µg/mL), and the water fraction (IC50 = 36 µg/mL) were found to be active against the PC-3 cell line. However, the crude extract (IC50 = 431 µg/mL), the chloroform fraction (IC50 = 222 µg/mL), and the ethyl acetate fraction (IC50 = 226 µg/mL) have shown prominent activity against breast cancer cells. Moreover, G. velutinum extract and its fractions presented negligible toxicity to normal macrophages at the maximum tested dose (600 µg/mL). Among the compounds identified through LC-MS/MS-based metabolomics analysis, epigallocatechin gallate, ellagic acid, isovitexin, and rutin were reported to have anticancer activity against both prostate and breast cancer cell lines and might be responsible for the cytotoxic activities of G. velutinum extract and its bioactive fractions.

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A Comparative Study between Abrus cantoniensis and Abrus mollis: Flavonoids Profiles by UPLC‐Q‐TOF‐MS and Anti‐Inflammatory Mechanism by Transcriptomics

Liang

Chen²,

Xue

et al. 2023

Chemistry & Biodiversity

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Abrus mollis (MJGC) has been used as a substitute herb for Abrus cantoniensis (JGC) in China. However, an in‐depth comparison on their key metabolites and the mechanism of anti‐inflammation between these two is not available. In this report, high pressure liquid chromatography equipped with mass spectrometry was applied to capture their flavonoid profiles; transcriptomics was adopted to analyze their anti‐inflammatory mechanisms. The results showed that the main flavonoids in MJGC were vicenin‐2, schaftoside and isoschaftoside, while those in JGC were vicenin‐1 isomer and schaftoside isomer. The anti‐inflammatory activity of JGC was slightly stronger than that of MJGC. The number of differential expression genes regulated by JGC was significantly higher than MJGC. JGC regulated 151 (42 up and 109 down) of inflammation related genes, while MJGC regulated 58 (8 up and 50 down) of inflammation related genes. The results of this study provided scientific evidence and guidance for the substitution of MJGC and JGC.

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Tandem high resolution mass spectrometry based phytochemical composition of Sauromatum guttatum tubers and its enzyme inhibitory potential with molecular docking

Cited by 4 publications

References 41 publications

An in silico ADME/T and molecular docking studies of C-glycosyl flavones derived from Peperomia blanda (Jacq.) Kunth for the management of diabetes

An in silico ADME/T and molecular docking studies of C-glycosyl flavones derived from Peperomia blanda (Jacq.) Kunth for the management of diabetes

LC-MS/MS-Based Metabolomic Profiling of Constituents from Glochidion velutinum and Its Activity against Cancer Cell Lines

A Comparative Study between Abrus cantoniensis and Abrus mollis: Flavonoids Profiles by UPLC‐Q‐TOF‐MS and Anti‐Inflammatory Mechanism by Transcriptomics

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