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Modeling of neotame and fructose thermochemistry: Comparison with mono and divalent metal ions by Computational and experimental approach.

ABSTRACT: The metal complexes can demonstrate various interesting biological activities in the human body. However, the role of certain metal ions for specific cell activities is still subject to debate. This study is aimed at comparing the thermochemical properties of neotame (artificial sweetener) and ?, ?-fructose in gas phase and water medium. The interaction of ? and ?-fructose, neotame with monovalent and divalent metal ions was studied and comprehended by density functional theory (DFT) using B3LYP functional, 6-311?+?G (d, p) and D3 basis set. Metal ion affinities (MIA) values depicted that ionic radius of metal ions played an important role in the interaction of ?, ?-fructose and neotame. The ?G parameter was calculated to predict and understand the interaction of metal ions with ? and ?-fructose, neotame. The results suggested that the presence of hydroxyl groups and oxygen atoms in sugar molecules acted as preferred sites for the binding and interaction of mono and divalent ions. For the first time computational study has been introduced in the present study to review the progress in the application of metal binding with sugar molecules especially with neotame. Moreover, voltammetric behaviour of neotame-Zn²⁺ was studied using cyclic and differential pulse voltammetry. The obtained results suggest that the peak at -1.13?V is due to the reduction of Zn²⁺ in 0.1?M phosphate buffer medium at pH 5.5. Whereas, addition of 6-fold higher concentration of neotame to the ZnCl₂.2H₂O resulted in a new irreversible cathodic peak at -0.83, due to the reduction of neotame-Zn²⁺ complex. The Fourier transform infrared spectroscopy (FTIR) results indicates that the ?-amino group (-NH) and carboxyl carbonyl (-C?=?O) groups of neotame is participating in the chelation process, which is further supported by DFT studies. The findings of this study identify the efficient chelation factors as major contributors into metal ion affinities, with promising possibilities to determine important biological processes in cell wall and glucose transmembrane transport.

SUBMITTER: Sharma D

PROVIDER: S-EPMC6895154 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature

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Modeling of neotame and fructose thermochemistry: Comparison with mono and divalent metal ions by Computational and experimental approach.

Sharma Deepali D Kanchi Suvardhan S Bathinapatla Ayyappa A Inamuddin Asiri Abdullah M AM

Scientific reports 20191205 1

The metal complexes can demonstrate various interesting biological activities in the human body. However, the role of certain metal ions for specific cell activities is still subject to debate. This study is aimed at comparing the thermochemical properties of neotame (artificial sweetener) and α, β-fructose in gas phase and water medium. The interaction of α and β-fructose, neotame with monovalent and divalent metal ions was studied and comprehended by density functional theory (DFT) using B3LYP ...[more]

PMID: 31804530

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Project description:Non-alcohol fatty liver disease (NAFLD) is a common disorder that has increased in prevalence 20-fold over the last three decades. It covers a spectrum of conditions resulting from excess lipid accumulation in the liver without alcohol abuse. Among all the risk factors, over-consumption of fructose has been repeatedly reported in both clinical and experimental studies to be highly associated with the development of NAFLD. However, studying in vivo systems is complicated, time consuming and expensive. A detailed kinetic model of fructose metabolism was constructed to investigate the metabolic mechanisms whereby fructose consumption can induce dyslipidaemia associated with NAFLD and to explore whether the pathological conditions can be reversed during the early stages of disease. The model contains biochemical components and reactions identified from the literature, including ~120 parameters, 25 variables, and 25 first order differential equations. Three scenarios were presented to demonstrate the behavior of the model. Scenario one predicts the acute effects of a change in carbohydrate input in lipid profiles. The results present progressive triglyceride accumulations in the liver and plasma for three diets. The rate of accumulation was greater in the fructose diet than that of the mixed or glucose only models. Scenario two explores the variability of metabolic reaction rate within the general population. Sensitivity analysis reveals that hepatic triglyceride concentration is most sensitive to the rate constant of pyruvate kinase and fructokinase. Scenario three tests the effect of one specific inhibitor that might be potentially administered. The simulations of fructokinase suppression provide a good model for potentially reversing simple steatosis induced by high fructose consumption, which can be corroborated by experimental studies. The predictions in these three scenarios suggest that the model is robust and it has sufficient detail to present the kinetic relationship between fructose and lipid in the liver.

Dataset Information

Modeling of neotame and fructose thermochemistry: Comparison with mono and divalent metal ions by Computational and experimental approach.

Publications

Modeling of neotame and fructose thermochemistry: Comparison with mono and divalent metal ions by Computational and experimental approach.

Similar Datasets

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