Computational Methods for the Identification of Molecular Targets of Toxic Food Additives. Butylated Hydroxytoluene as a Case Study

Butylated hydroxytoluene (BHT) is one of the most commonly used synthetic antioxidants in food, cosmetic, pharmaceutical and petrochemical products. BHT is considered safe for human health; however, its widespread use together with the potential toxicological effects have increased consumers concern about the use of this synthetic food additive. In addition, the estimated daily intake of BHT has been demonstrated to exceed the recommended acceptable threshold. In the present work, using BHT as a case study, the usefulness of computational techniques, such as reverse screening and molecular docking, in identifying protein–ligand interactions of food additives at the bases of their toxicological effects has been probed. The computational methods here employed have been useful for the identification of several potential unknown targets of BHT, suggesting a possible explanation for its toxic effects. In silico analyses can be employed to identify new macromolecular targets of synthetic food additives and to explore their functional mechanisms or side effects. Noteworthy, this could be important for the cases in which there is an evident lack of experimental studies, as is the case for BHT.

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Food additives and food components in total diets in The Netherlands

British Journal Of Nutrition ◽

10.1079/bjn19820108 ◽

1982 ◽

Vol 48 (2) ◽

pp. 223-231 ◽

Cited By ~ 25

Author(s):

W. Van Dokkum ◽

R. H. De Vos ◽

Frances A. Cloughley ◽

Karin F. A. M. Hulshof ◽

F. Dukel ◽

...

Keyword(s):

Total Energy ◽

Food Additives ◽

Daily Intake ◽

Food Group ◽

Butylated Hydroxytoluene ◽

Food Groups ◽

Daily Consumption ◽

Market Basket ◽

Food Components ◽

The Mean

1. During a period of 2 years, every 2 months 126 different food items forming a 'market basket' were purchased, prepared and divided into twelve food commodity groups. The 'market basket' was based on a study of the dietary pattern of 16- to 18-year-old male adolescents. In the (homogenized) food groups various additives and components of nutritional importance were determined. From the concentrations of the additives and components in the food groups and the daily consumption of each food group, a mean daily intake of all components analysed was calculated.2. The mean daily amounts of benzoic acid (34 mg), sorbic acid (6 mg), glutamic acid (66 mg) and sulphite (3 mg) were all far below the acceptable daily intake (ADI) value. Butylated hydroxytoluene and gallates were not detectabte, while bulylated hydroxyanisole (BHA) was found in only a few instances; the maximum amount of BHA was also very iow (4 mg).3. The mean daily intakes of fluorine (0.8 mg), iodine (0.21 mg), phosphorus (1860 mg) and α-tocopherol (9.4 mg) seem safe and adequate. Cholesterol intakes of 25% above the maximum of 300 mg/d, as advised by the Dutch Bureau for Nutriiion Education, were found. The mean fat intake appeared to be 40% of total daily energy, protein content 13% of total energy and total (available) carbohydrate 46% of total energy. The daily dietary fibre content (18 g) and the daily amount of linoleic + Iinolenic acid (6% of total energy) were considered too low. The daily level of sodium (4.2 g) was not considered too high.4. It is recommended that the study should be repeated regularly, e.g. every few years, in order to monitor trends in the concentrations of significant food components in total diets.

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Separation of Sucralose in Food Samples using Amines as Background Electrolyte Supported with DFT Calculations

Current Analytical Chemistry ◽

10.2174/1573411016666200123143516 ◽

2020 ◽

Vol 16 ◽

Author(s):

Bathinapatla Ayyappa ◽

Suvardhan Kanchi ◽

Myalowenkosi I. Sabela ◽

Krishna Bisetty

Keyword(s):

Background Electrolyte ◽

Food Additives ◽

Daily Intake ◽

Food Samples ◽

Uv Detection ◽

Migration Time ◽

Artificial Sweetener ◽

Buffer Concentration ◽

Electrophoretic Method ◽

Amine Buffers

BACKGROUND: Sucralose is a high intensity artificial sweetener sucralose and chemically known as 1,6-dichloro-1,6-dideoxy-β-D-fructofuranosyl-4-chloro-4-deoxy-α-D-galactopyranoside. It is used as a sweetener and flavour enhancer in foods and beverages. Due to its high stability at wider temperatures and pH, made its applicability in various food products throughout the world. As per Joint FAO/WHO Expert Group on Food Additives (JECFA) in 1990, the daily intake of sucralose is 0-15 mg/kg body weight. The literature reports suggest that sucralose has a possible health threat due to the presence of chlorine groups, thereby leading to the several illnesses. The growing interest on the use of SUC in the foods, makes it necessary in developing a fast, reliable, cost effective and reproducible analytical method to determine SUC in food samples. The detection of sucralose and other carbohydrates like fructose, glucose and sucrose is a challenging task owing to its: (i) unavailability of the charged functions and (ii) lack of absorption of strong chromophoric nature in the UV region. Therefore, separation of non-absorbing neutral molecules needs a careful procedure with the suitable electrolyte systems. METHODOLOGY: An indirect UV detection capillary electrophoretic method is described for the separation of sucralose in different food samples. It was achieved by nucleophile substitution (SN2) in the presence of amine as background electrolytes. The morpholine buffer showed good buffering capacity in terms of migration time (< 8.0 min) and baseline stability when compared to other amine buffers (ethylamine, piperidine, triethylamine). The analytical applications of proposed method showed by recovery percentages of sucralose in real and spiked samples on intra and inter-day basis at optimum experimental conditions of 0.2 M buffer concentration and pH 12.0 at 230 nm UV detection. RESULTS: The selection of BGE, UV detection wavelength, buffer concentration, buffer pH, cassette temperature and applied voltage were optimized to enhance the sensitivity and selectivity of the separation method. Recoveries obtained were ranging from 96.87 to 98.82 % for real samples and 94.45 to 98.06 % for spiked samples respectively. Linearity was studied in the range of 2-10 mM, and showed a correlation coefficients of 0.9942 with LOD and LOQ found to be 0.3804 mg L-1 and 1.5215 mg L-1 with % RSD (n = 5) ± 1.27 and 1.19 % with respect to migration time and peak area. Furthermore, to better understand the separation of sucralose with amine buffers were investigated computationally using HOMO-LUMO calculations. The obtained results showed that the band gap decreases in the presence of amine moiety irrespective of its nature. CONCLUSION: In the study, novel background electrolytic system was successfully applied to separate sucralose using indirect UV detector with capillary electrophoresis. The FT-IR results confirmed that the interaction of sucralose with different amine buffers to better understand the separation chemistry behind sucralose and amine complexes. Moreover, computational results indicate that the direction of charge transfer from the amine functionality to the glucofuranosyl ring in each amine derivative of sucralose confirms the strong interaction between sucralose and amines, which led in the baseline separation of sucralose in different food samples.

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Computational Methods for Socio-Computer Interaction

10.1093/oso/9780198799603.003.0016 ◽

2018 ◽

Author(s):

Wai-Tat Fu ◽

Mingkun Gao ◽

Hyo Jin Do

Keyword(s):

Computational Methods ◽

User Interfaces ◽

Social Processes ◽

Computational Techniques ◽

Special Focus ◽

Design Features ◽

Social Phenomena ◽

Online Social Media ◽

Social Opinions ◽

Computer Interaction

From the Arab Spring to presidential elections, various forms of online social media, forums, and networking platforms have been playing increasing significant roles in our societies. These emerging socio-computer interactions demand new methods of understanding how various design features of online tools may moderate the percolation of information and gradually shape social opinions, influence social choices, and moderate collective action. This chapter starts with a review of the literature on the different ways technologies impact social phenomena, with a special focus on theories that characterize how social processes are moderated by various design features of user interfaces. It then reviews different theory-based computational methods derived from these theories to study socio-computer interaction at various levels. Specific examples of computational techniques are reviewed to illustrate how they can be useful for influencing social processes for various purposes. The chapter ends with how future technologies should be designed to improve socio-computer interaction.

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Food Bioactive Compounds and Emerging Techniques for Their Extraction: Polyphenols as a Case Study

Foods ◽

10.3390/foods10010037 ◽

2020 ◽

Vol 10 (1) ◽

pp. 37 ◽

Cited By ~ 1

Author(s):

José S. Câmara ◽

Bianca R. Albuquerque ◽

Joselin Aguiar ◽

Rúbia C. G. Corrêa ◽

João L. Gonçalves ◽

...

Keyword(s):

Bioactive Compounds ◽

Chemical Structure ◽

Experimental Studies ◽

Analytical Techniques ◽

Convincing Evidence ◽

Protective Effects ◽

Extraction Techniques ◽

Biological Impact ◽

Preventive Effects

Experimental studies have provided convincing evidence that food bioactive compounds (FBCs) have a positive biological impact on human health, exerting protective effects against non-communicable diseases (NCD) including cancer and cardiovascular (CVDs), metabolic, and neurodegenerative disorders (NDDs). These benefits have been associated with the presence of secondary metabolites, namely polyphenols, glucosinolates, carotenoids, terpenoids, alkaloids, saponins, vitamins, and fibres, among others, derived from their antioxidant, antiatherogenic, anti-inflammatory, antimicrobial, antithrombotic, cardioprotective, and vasodilator properties. Polyphenols as one of the most abundant classes of bioactive compounds present in plant-based foods emerge as a promising approach for the development of efficacious preventive agents against NCDs with reduced side effects. The aim of this review is to present comprehensive and deep insights into the potential of polyphenols, from their chemical structure classification and biosynthesis to preventive effects on NCDs, namely cancer, CVDs, and NDDS. The challenge of polyphenols bioavailability and bioaccessibility will be explored in addition to useful industrial and environmental applications. Advanced and emerging extraction techniques will be highlighted and the high-resolution analytical techniques used for FBCs characterization, identification, and quantification will be considered.

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Portable solid-state potentiometric sensor based on polymeric ion-exchanger for the assay of the controversial food colorant (sunset yellow)

Analytical Methods ◽

10.1039/d1ay01212f ◽

2021 ◽

Author(s):

Manar Omar Heragy ◽

Azza Mustafa ◽

Eman Elzanfaly ◽

Ahmed Sayed Saad

Keyword(s):

Solid State ◽

Food Additives ◽

Daily Intake ◽

Food Products ◽

Potentiometric Sensor ◽

Ion Exchanger ◽

Sunset Yellow ◽

Food Colorant

Food additives are chemicals added to enhance appearance, taste, or lifetime of food products. Authorities continuously update lists of the allowed additives and their daily intake limits. Thus, authorities and...

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Synthesis and Experimental Studies on Supramolecular Synthons of Aminoguanidinium Carboxylates: A Case Study of π-HoleBonded Carbon Bonding via Theoretical Approaches

ChemistrySelect ◽

10.1002/slct.201801492 ◽

2018 ◽

Vol 3 (35) ◽

pp. 10032-10048

Author(s):

Govindarajan Radha ◽

Baskaran Vijaya Pandiyan ◽

Palanisamy Deepa ◽

Subbiah Govindarajan ◽

Ponmalai Kolandaivel ◽

...

Keyword(s):

Experimental Studies ◽

Supramolecular Synthons ◽

Theoretical Approaches ◽

Carbon Bonding

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Antioxidant Properties of Mediterranean Spices Compared with Common Food Additives

Journal of Food Protection ◽

10.4315/0362-028x-64.9.1412 ◽

2001 ◽

Vol 64 (9) ◽

pp. 1412-1419 ◽

Cited By ~ 120

Author(s):

MAGDALENA MARTÍNEZ-TOMÉ ◽

ANTONIA M. JIMÉNEZ ◽

SILVERIO RUGGIERI ◽

NATALE FREGA ◽

ROSANNA STRABBIOLI ◽

...

Keyword(s):

Propyl Gallate ◽

Protective Action ◽

Food Additives ◽

Antioxidant Properties ◽

Butylated Hydroxytoluene ◽

Prooxidant Effect ◽

Common Food ◽

Rancimat Method ◽

Inhibit Lipid Peroxidation ◽

Other Substances

In this study, the antioxidant properties of Mediterranean food spices (annatto, cumin, oregano, sweet and hot paprika, rosemary, and saffron) at 5% concentration and of common food additives (butylated hydroxyanisole [BHA], butylated hydroxytoluene[BHT], and propyl gallate) at 100 μg/g are compared. The ability of these compounds to inhibit lipid peroxidation was, in decreasing order, rosemary > oregano > propyl gallate > annatto > BHA > sweet paprika > cumin > hot paprika > saffron > BHT. Deoxyribose damage is partially inhibited in the presence of cumin extract that exhibits the strongest protective action. The rest of the spices also protect deoxyribose better than the BHA and BHT used in the assay. Finally, the results obtained in the assay point to the prooxidant effect of propyl gallate. Hydrogen peroxide scavenging activity is measured by using peroxidase-based assay systems. In aqueous medium, the spice extracts show lower antioxidant activity than propyl gallate, the decreasing order being cumin > oregano > annatto > rosemary > hot paprika > sweet paprika. BHA and BHT did not scavenge H2O2. Spices are able to scavenge HOCl and protect α1-antiproteinase. The results indicate that rosemary and oregano are more effective HOCl scavengers than the other substances analyzed, which, in decreasing order, were propyl gallate, annatto, sweet and hot paprika, saffron, and cumin. The effect of Mediterranean food spices on the oxidative stability of refined olive oil tested by the Rancimat method was compared with common food additives during storage (72 h, 2, 4, and 6 months) at room temperature. The results showed that the spice extracts analyzed have significant stabilizing effects (P < 0.05).

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Weaving the Common Threads of Simulation and Formation studies in Archaeology

10.31235/osf.io/tyjc9 ◽

2017 ◽

Author(s):

Benjamin Davies

Keyword(s):

Computer Simulation ◽

Human Activity ◽

Computational Models ◽

Experimental Studies ◽

Surface Erosion ◽

Archaeological Record ◽

The Common ◽

The Relationship ◽

Material Record

Computer simulation is a tool increasingly used by archaeologists to build theories about past human activity; however, simulation has had a limited role theorising about the relationship between past behaviours and the formation of observed patterning in the material record. This paper visits the argument for using simulation as a means of addressing the gap that exists between archaeological interpretations of past behaviours and their physical residues. It is argued that simulation is used for much the same reason that archaeologists use ethnographic or experimental studies, and that computational models can help to address some of the practical limitations of these approaches to record formation. A case study from arid Australia, examining the effects of episodic surface erosion on the visibility of the record, shows how simple, generative simulations, grounded in formational logic, can be used to compare different explanatory mechanisms and suggest tests of the archaeological record itself.

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Presuppositons in processing: a case study of German "auch"

ZAS Papers in Linguistics ◽

10.21248/zaspil.44.2006.319 ◽

2006 ◽

Vol 44 (2) ◽

pp. 301-315

Author(s):

Florian Schwarz

Keyword(s):

Semantic Processing ◽

Sentence Comprehension ◽

Experimental Studies ◽

Semantic Theory ◽

The Self ◽

Syntactic Analysis ◽

Additive Particle ◽

Study Participants

This paper presents two experimental studies investigating the processing of presupposed content. Both studies employ the German additive particle auch (too). In the first study, participants were given a questionnaire containing bi-clausal, ambiguous sentences with 'auch' in the second clause. The presupposition introduced by auch was only satisfied on one of the two readings of the sentence, and this reading corresponded to a syntactically dispreferred parse of the sentence. The prospect of having the auch-presupposition satisfied made participants choose this syntactically dispreferred reading more frequently than in a control condition. The second study used the self-paced-reading paradigm and compared the reading times on clauses containing auch, which differed in whether the presupposition of auch was satisfied or not. Participants read the clause more slowly when the presupposition was not satisfied. It is argued that the two studies show that presuppositions play an important role in online sentence comprehension and affect the choice of syntactic analysis. Some theoretical implications of these findings for semantic theory and dynamic accounts of presuppositions as well as for theories of semantic processing are discussed.

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Digital Historicism and the Historicity of Digital Texts

Critical Digital Humanities ◽

10.5622/illinois/9780252042270.003.0003 ◽

2019 ◽

pp. 66-100

Author(s):

James E. Dobson

Keyword(s):

Text Mining ◽

Computational Methods ◽

Historical Research ◽

Affective Content ◽

Digital Texts ◽

Sentiment Mining ◽

Interpretive Framework

This chapter takes up several important theoretical problems and complexities introduced by text mining and datafication to historiography and historical research in order to think about the problems and promises of a digital historicism. The chapter argues for an approach that takes the historicity of the digitized archive seriously without reducing the use of computational methods to either those framed strictly by the terms and language of the present or to a form of rigid historicism that would require enclosing the archive in synchronically constructed interpretive framework. Many of the approaches used within text mining deploy secondary archives—dictionaries, thesauruses, and other forms of human-constructed schemata—that have tended to capture categories used in the present. The chapter concludes by examining the methods and practice of extracting and analyzing emotional or affective content in texts through what is called sentiment mining. Functioning as a case study, sentiment mining demonstrates the need for quantitative and computational humanists to give more attention to the historical dimensions of both text and affect, to both primary and secondary digital sources.

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