Hydrophilic interaction LC–MS/MS method to avoid endogenous interference in the analysis of 4‐hydroxy isoleucine from dietary supplementation of fenugreek

Gowtham, Lakshminarayanan; Das, Ujjalkumar; Moksha, Laxmi; Tapas, Roy Kumar; Halder, Nabanita; Velpandian, Thirumurthy

doi:10.1002/jssc.202100894

Cited by 4 publications

(1 citation statement)

References 15 publications

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“…It is a visualization tool developed with three parameters i.e., in vitro permeability, in vitro clearance, and computational data ( Johnson et al, 2009 ). However, the stability and permeation of 4-hydroxyisoleucine is already demonstrated ( Gowtham et al, 2022 ). Thus, the predicted Golden Triangle rejection may be ruled out here.…”

Section: Discussionmentioning

confidence: 99%

Computational pharmacology and computational chemistry of 4-hydroxyisoleucine: Physicochemical, pharmacokinetic, and DFT-based approaches

et al. 2023

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Computational pharmacology and chemistry of drug-like properties along with pharmacokinetic studies have made it more amenable to decide or predict a potential drug candidate. 4-Hydroxyisoleucine is a pharmacologically active natural product with prominent antidiabetic properties. In this study, ADMETLab 2.0 was used to determine its important drug-related properties. 4-Hydroxyisoleucine is compliant with important drug-like physicochemical properties and pharma giants’ drug-ability rules like Lipinski’s, Pfizer, and GlaxoSmithKline (GSK) rules. Pharmacokinetically, it has been predicted to have satisfactory cell permeability. Blood–brain barrier permeation may add central nervous system (CNS) effects, while a very slight probability of being CYP2C9 substrate exists. None of the well-known toxicities were predicted in silico, being congruent with wet lab results, except for a “very slight risk” for respiratory toxicity predicted. The molecule is non ecotoxic as analyzed with common indicators such as bioconcentration and LC50 for fathead minnow and daphnia magna. The toxicity parameters identified 4-hydroxyisoleucine as non-toxic to androgen receptors, PPAR-γ, mitochondrial membrane receptor, heat shock element, and p53. However, out of seven parameters, not even a single toxicophore was found. The density functional theory (DFT) study provided support to the findings obtained from drug-like property predictions. Hence, it is a very logical approach to proceed further with a detailed pharmacokinetics and drug development process for 4-hydroxyisoleucine.

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Section: Discussionmentioning

confidence: 99%

Computational pharmacology and computational chemistry of 4-hydroxyisoleucine: Physicochemical, pharmacokinetic, and DFT-based approaches

et al. 2023

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Quality-controlled LC-ESI-MS food metabolomics of fenugreek (Trigonella foenum-graecum) sprouts: Insights into changes in primary and specialized metabolites

Gonda

Szűcs

Plaszkó

et al. 2023

Food Research International

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Multivariate analysis of seed chemical diversity among wild fenugreek (Trigonella monantha C. A. Mey.) ecotypes

Hasaroeih,

Ghanavati,

Moradi

et al. 2023

BMC Plant Biol

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Background Wild fenugreek (Trigonella monantha), a multi-purpose annual plant, has traditionally been used as a food, forage, and medicinal plant. However, the knowledge of the diversity of its chemical characteristics is limited. In this study, 40 wild fenugreek ecotypes collected from their natural habitats in Iran and grown together in field conditions, were analyzed for their seed chemical properties. Results The ecotypes were cultivated in a randomized complete block design (RCBD) with three replications. The results of ANOVA revealed a significant difference among the ecotypes for all measured characters (P < 0.01). The results showed a high level of diversity among the ecotypes based on the measured characters, including antioxidant activity (48.19 to 86.85%), phenol (0.82 to 1.51 mg gallic acid per g dry weight), flavonoid (1.07 to 3.11 mg quercetin per g dry weight), trigonelline (0.02 to 0.08 mmol/l), 4-hydroxyisoleucine (0.197 to 0.906 mg/g), sucrose (0.13 to 3.77 mM), glucose (1.07 to 12.1 mM), and fructose (13.3 to 45.5 mM). The cluster analysis divided the ecotypes into four groups and the PCA analysis showed that the three first components explained 73% of the total variance among the ecotypes. Also, heat map correlation revealed that many positive and negative correlations were observed among the measured characters. The results did not show a relationship between the amounts of compounds and the place of sample collection. Conclusions The present study suggests considerable diversity in the seed chemical compositions of the wild fenugreek ecotypes. Therefore, many ecotypes could be useful for medicinal purposes, as well as for human nutrition.

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Hydrophilic interaction LC–MS/MS method to avoid endogenous interference in the analysis of 4‐hydroxy isoleucine from dietary supplementation of fenugreek

Cited by 4 publications

References 15 publications

Computational pharmacology and computational chemistry of 4-hydroxyisoleucine: Physicochemical, pharmacokinetic, and DFT-based approaches

Computational pharmacology and computational chemistry of 4-hydroxyisoleucine: Physicochemical, pharmacokinetic, and DFT-based approaches

Quality-controlled LC-ESI-MS food metabolomics of fenugreek (Trigonella foenum-graecum) sprouts: Insights into changes in primary and specialized metabolites

Multivariate analysis of seed chemical diversity among wild fenugreek (Trigonella monantha C. A. Mey.) ecotypes

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