Advances, limitations, and considerations on the use of vibrational spectroscopy towards the development of management decision tools in food safety.

Food safety and food security are two of the main concerns for the modern food manufacturing industry. Disruptions in the food supply and value chains have created the need to develop agile screening tools that will allow the detection of food pathogens, spoilage microorganisms, microbial contaminants, toxins, herbicides, and pesticides in agricultural commodities, natural products, and food ingredients. Most of the current routine analytical methods used to detect and identify microorganisms, herbicides, and pesticides in food ingredients and products are based on the use of reliable and robust immunological, microbiological, and biochemical techniques (e.g. antigen-antibody interactions, extraction and analysis of DNA) and chemical methods (e.g. chromatography). However, the food manufacturing industries are demanding agile and affordable analytical methods. The objective of this review is to highlight the advantages and limitations of the use of vibrational spectroscopy combined with chemometrics as proxy to evaluate and quantify herbicides, pesticides, and toxins in foods.

Modeling the formulation pH of elderberry syrup with multiple weak acids.

The objective of this work was to develop methods to assess the influence of the ingredients of an acidified elderberry syrup on product pH. A measure of total ingredient buffering (tBeta) was defined as the area under the buffer capacity curve of a food mixture or ingredient for pH 2-12. Citric acid (1% w/v), elderberry juice (75% v/v), and malic acid (0.75% w/v) had greater buffering (tBeta values of 15.33, 12.00, and 10.95, respectively) than ascorbic acid (0.75%) or lemon juice (3% v/v) (tBeta of 5.74 and 3.30, respectively). All other ingredients, including added spices (≤1% each) and honey (25% w/v), had tBeta values <2. The observed pH for the syrup mixture (pH 2.67) was within 0.11 pH units of the predicted pH based on combined buffer models of the acid and low acid ingredients (pH 2.78) using Matlab software. A total of 16 model syrup formulations containing elderberry juice with mixed acids (malic, acetic, and ascorbic) and having pH values between 3 and 4 were prepared. The pH values of the formulations were compared to predicted values from combined buffer models of the individual ingredients. Regression analysis indicated an excellent fit of the observed and predicted pH data, with a root mean square error of 0.076 pH units. The results indicated that buffer models may be useful for in silico estimates of how the ingredients in acid and acidified foods may influence pH, thus aiding in product development and safety assessments. PRACTICAL APPLICATION: Buffer models using recently developed titration methods for individual acid and low-acid food ingredients can be used to estimate the pH of formulations of these ingredients in silico. The total buffering (tBeta) for ingredients or mixtures, along with ingredient concentrations, may be a useful metric for helping to determine which ingredients will have the greatest impact on pH. Such models can aid product development efforts and safety assessments.

The association of food ingredients in breakfast cereal products and fumonisins production: risks identification and predictions.

Breakfast processed products are remarkably at risk of fungal contamination. This research surveyed the fumonisins concentration in different breakfast products and carried out in vitro experiments measuring fumonisins content in different substrates inoculated with Fusarium verticillioides. The pipeline started with the identification of combinations of ingredients for 58 breakfast products. Twenty-three core ingredients, seven nutritional components and production types were analyzed using a Pearson correlation, k-means clustering, and principal component analysis to show that no single factor is responsible for high fumonisins detection in processed cereals products. Consequently, decision tree regression was used as a means of determining and visualizing complex logical interactions between the same factors. We clustered the association of ingredients in low, medium, and high risk of fumonisin detection. The analysis showed that high fumonisins concentration is associated with those products that have high maize concentrations coupled especially with high sodium or rice. In an in vitro experiment, different media were prepared by mixing the ingredients in the proportion found in the first survey and by measuring fumonisins production by Fusarium verticillioides. Results showed that (1) fumonisins production by F. verticillioides is boosted by the synergistic effect of maize and highly ready carbohydrate content such as white flour; (2) a combination of maize > 26% (w/w), rice > 2.5% (w/w), and NaCl > 2.2% (w/w) led to high fumonisins production, while mono-ingredient products were more protective against fumonisins production. The observations in the in vitro experiments appeared to align with the decision tree model that an increase in ingredient complexity can lead to fumonisins production by Fusarium. However, more research is urgently needed to develop the area of predictive mycology based on the association of processing, ingredients, fungal development, and mycotoxins production.

Potential of Wood Hemicelluloses and Their Derivates as Food Ingredients.

A holistic utilization of all lignocellulosic wood biomass, instead of the current approach of using only the cellulose fraction, is crucial for the efficient, ecological, and economical use of the forest resources. Use of wood constituents in the food and feed sector is a potential way of promoting the global economy. However, industrially established food products utilizing such components are still scarce, with the exception of cellulose derivatives. Hemicelluloses that include xylans and mannans are major constituents of wood. The wood hemicelluloses are structurally similar to hemicelluloses from crops, which are included in our diet, for example, as a part of dietary fibers. Hence, structurally similar wood hemicelluloses have the potential for similar uses. We review the current status and future potential of wood hemicelluloses as food ingredients. We include an inventory of the extraction routes of wood hemicelluloses, their physicochemical properties, and some of their gastrointestinal characteristics, and we also consider the regulatory route that research findings need to follow to be approved for food solutions, as well as the current status of the wood hemicellulose applications on that route.

Chitosan suspension as extractor and encapsulating agent of phenolics from acerola by-product.

The polymeric suspension of chitosan (Ch) has been an effective media for the extraction of total phenolic compounds (TPC) from the acerola by-product. It facilitates the subsequent production of nanoparticles loaded with the phenolics (Np-TPC) by ionic gelation. However, neither the effects of Ch concentration on encapsulation efficiency (EE%) of TPC nor which compounds are extracted in its media are known, being it the first objective of this study. The second objective was to analyze the stability of the Np-TPC under accelerated conditions and its release profile at pHs 3.0 and 7.0. The results showed that Ch does not affect the extraction of TPC. However, the EE increased from 35.0 to 48.1 % with the increase of Ch concentration (0.4 to 1.0 %). LC/ESI-QTOF MS analysis showed that phenolic acids and flavonoids are extracted in 0.8 % Ch medium. After encapsulation, microscopy images revealed particle sizes ranging between 110 and 150 nm. Additionally, the presence of phenolics did not change the stability of the particles under accelerated conditions and the actives were fully released into the released medium for 10 h. The Np-TPC suspension appears to be useful for the production of edible antioxidant coatings to preserve fruits/vegetables, with potential application as carrier of other food ingredients.

Physicochemical Characterization of a Fern Polysaccharide from Alsophila spinulosa Leaf and Its Anti-Aging Activity in Caenorhabditis elegans.

Alsophila spinulosa, as a rare tree fern with potential medicinal value, has attracted extensive attention. Herein, the physicochemical properties, antioxidant and anti-aging activities of polysaccharide from A. spinulosa leaf (ALP) were investigated. ALP was composed of galactose, arabinose, glucose, rhamnose, galacturonic acid, mannose, and fucose. (1→), (1→6), and (1→2) bond types were the primary glycosidic bond in ALP. Surprisingly, ALP displayed the wonderful activity of antioxidant and anti-aging, including excellent scavenging ability against DPPH and ABTS radicals in vitro; prolonging the life span, improving activity of antioxidative enzymes (SOD and CAT), and decreasing the level of ROS, MDA in Caenorhabditis elegans. Meanwhile, ALP promoted DAF-16 to move into the nuclear. Overall, our results illustrated that ALP could be further developed as a functional food ingredient.

Comparative Evaluation of Different Targeted and Untargeted Analytical Approaches to Assess Greek Extra Virgin Olive Oil Quality and Authentication.

Extra virgin olive oil (EVOO) is a key component of the Mediterranean diet, with several health benefits derived from its consumption. Moreover, due to its eminent market position, EVOO has been thoroughly studied over the last several years, aiming at its authentication, but also to reveal the chemical profile inherent to its beneficial properties. In the present work, a comparative study was conducted to assess Greek EVOOs' quality and authentication utilizing different analytical approaches, both targeted and untargeted. 173 monovarietal EVOOs from three emblematic Greek cultivars (Koroneiki, Kolovi and Adramytiani), obtained during the harvesting years of 2018-2020, were analyzed and quantified as per their fatty acids methyl esters (FAMEs) composition via the official method (EEC) No 2568/91, as well as their bioactive content through liquid chromatography coupled to high resolution mass spectrometry (LC-HRMS) methodology. In addition to FAMEs analysis, EVOO samples were also analyzed via HRMS-untargeted metabolomics and optical spectroscopy techniques (visible absorption, fluorescence and Raman). The data retrieved from all applied techniques were analyzed with Machine Learning methods for the authentication of the EVOOs' variety. The models' predictive performance was calculated through test samples, while for further evaluation 30 commercially available EVOO samples were also examined in terms of variety. To the best of our knowledge, this is the first study where different techniques from the fields of standard analysis, spectrometry and optical spectroscopy are applied to the same EVOO samples, providing strong insight into EVOOs chemical profile and a comparative evaluation through the different platforms.

Mechanisms of Rebaudioside A Degradation and Ingredient-Sweetener Interactions in Beverages during Storage.

The instability of rebaudioside A (Reb A) in food product applications during storage challenges their utilization. The pathways of Reb A degradation in aged acidic beverages were investigated. Three Reb A degradation compounds of known sensory importance were monitored, consisting of (1) a rearrangement, (2) a hydration, and (3) an epoxidation/rearrangement product. Using deuterium-labeled water (D2O) experiments, compounds 1-2 were reported to be generated by acid-catalyzed mechanisms involving the formation of a carbocation on carbon position 16, followed by either deprotonation via E1 elimination on C15 to form the more thermodynamically stable trisubstituted alkene (compound 1), or by the Markovnikov addition of water via SN1 substitution to form a tertiary alcohol (compound 2). Compound 3 was generated by epoxidation of the exomethylene at the C16-17 positions, followed by the opening and rearrangement of the ring to form a new alkene bond between C15-C16 and a primary alcohol on C17. Further analysis of the effect of beverage ingredients indicated the addition of caramel color significantly increased (p < 0.0001) the concentrations of compounds 1-2 compared to the aged control by 89 and 83%, respectively, whereas a specific coffee flavor and caramel color were reported to significantly reduce (p < 0.0001) the formation of compound 3 compared to the aged control during storage by 90 and 79%, respectively.

Study on the Incorporation of Oat and Yeast ß-Glucan into Shortbread Biscuits as a Basis for Designing Healthier and High Quality Food Products.

According to international health and food organizations and authorities, people should limit fat intake since fat is the most caloric component of food and it is often a source of unsafe saturated fatty acids (FA) and trans isomers. The greatest health benefits come from replacing shorts with dietary fiber molecules. The aim of the study was to determine the possibility of reducing shortening content, which has an undesirable profile of FA, by addition of ß-glucan molecules in shortbread biscuits. The effect of oat and yeast ß-glucan supplementation on physical and sensory quality of products with reduced fat content (max 15%) were studied. It was shown that the substitution of shortening by ß-glucan in shortbread biscuits is possible to a limited extent. Reduction in product energy value (up to 36 kcal/100 g) and content of undesirable FA (maximum 2.1 g/100 g) and increased of ß-glucan content, regardless of the type, caused deterioration of biscuits quality and affected changes during storage. The substitution of shortening by ß-glucan in food is a good way to improve nutritional value by increasing the amount of dietary fiber molecules, reducing calories, and amount of SFA in diets.

Assessing the safety of bioactive ingredients in infant formula that affect the immune system: recommendations from an expert panel.

Bioactive ingredients for infant formula have been sought to reduce disparities in health outcomes between breastfed and formula-fed infants. Traditional food safety methodologies have limited ability to assess some bioactive ingredients. It is difficult to assess the effects of nutrition on the infant immune system because of coincident developmental adaptations to birth, establishment of the microbiome and introduction to solid foods, and perinatal environmental factors. An expert panel was convened to review information on immune system development published since the 2004 Institute of Medicine report on evaluating the safety of new infant formula ingredients and to recommend measurements that demonstrate the safety of bioactive ingredients intended for that use. Panel members participated in a 2-d virtual symposium in November 2020 and in follow-up discussions throughout early 2021. Key topics included identification of immune system endpoints from nutritional intervention studies, effects of human milk feeding and human milk substances on infant health outcomes, ontologic development of the infant immune system, and microbial influences on tolerance. The panel explored how "nonnormal" conditions such as preterm birth, allergy, and genetic disorders could help define developmental immune markers for healthy term infants. With consideration of breastfed infants as a reference, ensuring proper control groups, and attention to numerous potential confounders, the panel recommended a set of standard clinical endpoints including growth, response to vaccination, infection and other adverse effects related to inflammation, and allergy and atopic diseases. It compiled a set of candidate markers to characterize stereotypical patterns of immune system development during infancy, but absence of reference ranges, variability in methods and populations, and unreliability of individual markers to predict disease prevented the panel from including many markers as safety endpoints. The panel's findings and recommendations are applicable for industry, regulatory, and academic settings, and will inform safety assessments for immunomodulatory ingredients in foods besides infant formula.

Cereal beta-glucans: an underutilized health endorsing food ingredient.

Cereal ß-glucan describes a group of soluble dietary fiber primarily found in barley and oats. It is characterized by the mixed occurrence of ß-(1,3) and ß-(1,4) bonds between the glucose monomers, forming long polysaccharide chains with unique properties. Alongside their technological benefits, they exhibit a number of health-beneficial properties. Nevertheless, ß-glucan applications as nutraceutical food ingredient, are rarely utilized. The changes in physicochemical (molar mass, solubility and viscosity) and health-beneficial (glycemic control, lowering of blood glucose) properties during food processing and storage are a major drawback. The understanding of the complex mechanisms behind the health benefits of ß-glucan is still incomplete. In contrast to original believes, it becomes evident from recent literature, that physiological properties are not only based on the dose administered. A more thorough view on the molecule and its structure-size-function relationship is required to understand the impact of molar mass, molar ratio, solubility and viscosity. Therefore, this review evaluates the recent scientific data to identify ß-glucan key properties responsible for the nutraceutical function in the final product. This provides a guideline for future research which characteristics need careful monitoring and preservation throughout processing and help to fully utilize cereal ß-glucan as nutraceutical ingredient.

Legumes as basic ingredients in the production of dairy-free cheese alternatives: a review.

Research into dairy-free alternative products, whether plant-based or cell-based, is growing fast and the food industry is facing a new challenge of creating innovative, nutritious, accessible, and natural dairy-free cheese alternatives. The market demand for these products is continuing to increase owing to more people choosing to reduce or eliminate meat and dairy products from their diet for health, environmental sustainability, and/or ethical reasons. This review investigates the current status of dairy product alternatives. Legume proteins have good technological properties and are cheap, which gives them a strong commercial potential to be used in plant-based cheese-like products. However, few legume proteins have been explored in the formulation, development, and manufacture of a fully dairy-free cheese because of their undesirable properties: heat stable anti-nutritional factors and a beany flavor. These can be alleviated by novel or traditional and economical techniques. The improvement and diversification of the formulation of legume-based cheese alternatives is strongly suggested as a low-cost step towards more sustainable food chains. © 2021 The Authors. Journal of The Science of Food and Agriculture published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.

Pea peels as a value-added food ingredient for snack crackers and dry soup.

The food industry produces large quantities of waste, which is available in bulk at zero cost. This study aimed to investigate a new method to maximize the protein intake from pea peels and its further utilization as a value-added food ingredient to produce healthy snack crackers and dry soup. Dehydrated green curd of pea peel (DGCPp) with high protein content (35%) was prepared and incorporated into snack cracker and instant soup powder. Wheat flour was substituted with DGCPp to prepare crackers at three substitution levels (5, 10, and 15%) compared to the cracker control sample (100% wheat flour). Increasing the level of this substitution improved the nutritional value of crackers, with highest protein content was in DGCPp crackers (15%). Crackers also had higher contents of mineral and essential amino acids. The physicochemical and sensorial properties of soup samples were significantly influenced by the addition of DGCPp. Higher rehydration value and mineral content (Ca, Mg, Fe, and Zn) were observed in DGCPp soup samples compared to the control sample. Soup samples of all proportions were more acceptable by all the panelists compared with the control sample. With these findings, it can be concluded that DGCPp can be utilized in a variety of food products (such as crackers and soups) with higher nutritive values.

Total and Free Sugar Levels and Main Types of Sugars Used in 18,784 Local and Imported Pre-Packaged Foods and Beverages Sold in Hong Kong.

There is limited information regarding the free sugar content of pre-packaged foods in Hong Kong. This study aims to assess the free sugar content and identify the most frequently used free sugar ingredients (FSI) in pre-packaged foods in Hong Kong. Data from 18,784 products from the 2019 FoodSwitch Hong Kong database were used in this analysis. Ingredient lists were screened to identify FSI. Total sugar content was derived from nutrition labels on packaging. Free sugar content was estimated based on adaptation of a previously established systematic methodology. Descriptive statistics of the total sugar and free sugar content, as well as the mean ± SD contribution of free sugar to total sugar of the audited products were calculated, stratified by food groups. Almost two-thirds (64.5%) of the pre-packaged foods contained at least one FSI. 'Sugar (sucrose)' was the most popular FSI that was found in more than half (54.7%) of the products. 'Fruit and vegetable juices' (median 10.0; IQR 8.3-11.5 g/100 mL) were found to have a higher median free sugar content than 'Soft drinks' (8.0; 6.0-10.6 g/100 mL). Mean ± SD contribution of free sugar to the total sugar content was 65.8 ± 43.4%, with 8 out of 14 food groups having >70% total sugar as free sugar. To conclude, free sugar, especially sucrose, was extensively used in a wide variety of pre-packaged products sold in Hong Kong. Further studies are needed to assess the population intake of free sugar in Hong Kong to inform public health policy on free sugar reduction.

Sodium Content of Foods Sold in the Spanish Market. Results from the BADALI Project.

High sodium/salt intake is a risk factor for Non-Communicable Diseases (NCDs). Excess sodium intake has been associated with high coronary heart disease, stroke and high blood pressure. The sodium daily intake is above the recommendations in the world as well as in Spain. Reducing salt content in processed foods and ready meals is one of the main strategies for reducing sodium intake. The aim of the present work is to characterise the presence of sodium in foods sold in the Spanish market. We also study a possible shift in sodium content in products over the last few years. For this purpose, 3897 products included in the BADALI food database were analysed, classified into 16 groups (G). We found that 93.3% of all foods displayed the sodium/salt content in the nutrition declaration. Meat-processed and derivatives (G8) had the highest mean and median values for sodium content, followed by snacks (G15) and sauces (G14). Only 12.7% of foods were sodium-free (≤5 mg/100 g or 100 mL), 32.4% had very low sodium (≤40 mg/100 g or 100 mL) and 48.2% were low in sodium (≤120 mg/100 g or 100 mL). On the contrary, 47.2% were high in sodium according to the Pan American Health Organisation Nutrient Profile Model (PAHO-NPM), while there were 31.9% according to the Chile-NPM. The agreement between the two NPMs was considered 'substantial' (κ = 0.67). When sodium content was compared over the years, no decrease was observed. This analysis was performed in the entire food population, by food group and in matched products. Therefore, more effort should be made by all parties involved in order to decrease the sodium/salt intake in the population.

Feasibility of Low-Sodium, High-Potassium Processed Foods and Their Effect on Blood Pressure in Free-Living Japanese Men: A Randomized, Double-Blind Controlled Trial.

We aimed to verify the effect of new low-sodium high-potassium seasonings and processed foods containing poly-γ-glutamic acid on blood pressure in free-living settings. To this end, we conducted a randomized, double-blind controlled trial on 187 Japanese men, aged 35-67 years, who did not use antihypertensives. Participants were randomly allocated to an intervention (n = 93) or a control group (n = 94). They were given a boxed lunch and miso soup (average Na and K content for the intervention group: 1175 and 1476 mg; for the control group: 2243 and 703 mg, respectively). Blood pressure was measured three times every morning for 1 week immediately before and during the final week of the trial. On the day before and the final day of the intervention period, 24 h urine samples were collected. After intervention, the intervention group showed a significantly stronger decrease in the urinary sodium-to-potassium ratio than the control group (p < 0.001). The mean difference in systolic blood pressure change after adjustment for baseline values between the two groups was -2.1 (95% CI: -3.6, -0.6) mmHg. Compliance between the groups was similar, suggesting successful blinding. In conclusion, the use of new seasonings and processed foods aimed at lowering blood pressure in free-living settings may be feasible and effective.

Toxic element levels in ingredients and commercial pet foods.

Nowadays, there is a growing concern about contamination of toxic metals (TM) in pet food due to the great potential for health risks of these elements. TM concentrations in commercial pet foods (n = 100) as well as in ingredients used in their composition (n = 100) were analyzed and compared to the Food and Drug Administration (FDA) maximum tolerable level (MTL), and the TM concentrations found in the different sources of carbohydrate, protein, and fat were compared. The TM concentrations were determined by inductively coupled plasma with optical emission spectrometry (ICP-OES). Concentrations above the MTL for aluminum, mercury, lead, uranium, and vanadium were observed in both dog and cat foods, and the percentage of dog foods that exceeded the MTL of these TM were: 31.9%; 100%; 80.55%; 95.83%; and 75%, respectively, and in cat foods: 10.71%; 100%; 32.14%; 85.71%; 28.57%, respectively. The MTL values of these TMs and the mean values in dog foods (mg/kg dry matter basis) (MTL [mean ± standard deviation]) were: aluminum: 200 (269.17 ± 393.74); mercury: 0.27 (2.51 ± 1.31); lead: 10 (12.55 ± 4.30); uranium: 10 (76.82 ± 28.09); vanadium: 1 (1.35 ± 0.69), while in cat foods were: aluminum: 200 (135.51 ± 143.95); mercury: 0.27 (3.47 ± 4.31); lead: 10 (9.13 ± 5.42); uranium: 10 (49.83 ± 29.18); vanadium: 1 (0.81 ± 0.77). Dry foods presented higher concentrations of most TM (P < 0.05) than wet foods (P < 0.05). Among the carbohydrate sources, there were the highest levels of all TM except cobalt, mercury, and nickel in wheat bran (P < 0.05), while among the protein sources, in general, animal by-products had higher TM concentrations than plant-based ingredients. Pork fat had higher concentrations of arsenic, mercury, and antimony than fish oil and poultry fat. It was concluded that the pet foods evaluated in this study presented high concentrations of the following TM: aluminum, mercury, lead, uranium, and vanadium.

Examining the Prevalence, Nutritional Quality and Marketing of Foods with Voluntary Nutrient Additions in the Canadian Food Supply.

Foods with voluntary nutritional additions are a fast-growing sector of the global food industry. In Canada, while the addition of nutrients to foods has been regulated through fortification regulations, parallel policies which aim to encourage product innovation have also allowed for the voluntary addition of nutrients and other novel ingredients to 'supplemented' and 'functional' foods. Concerns have been raised that the consumption of these products may have negative repercussions on population health, such as high nutrient intakes inappropriate for certain population subgroups (e.g., children) and the shifting of dietary patterns to include more unhealthy foods. The aim of this study was to evaluate the prevalence, nutritional quality, and marketing characteristics of foods with added nutrients in the Canadian market. We found many nutritionally-enhanced foods contained high levels of nutrients beyond recommended intakes, despite these nutrients having no evidence of inadequacy in the Canadian population. Additionally, a large proportion of foods with added nutrients had poor nutrient profiles (were deemed 'less healthy' than their non-enhanced counterparts) and carried heavy marketing on their labels, regardless of their nutritional quality. Taken together these findings raise concerns about foods with voluntary nutrient additions and suggest the need to further investigate consumer attitudes and decision-making towards these foods.

Dietary and Health Correlates of Sweetened Beverage Intake: Sources of Variability in the National Health and Nutrition Examination Survey (NHANES).

Recent studies using data from the National Health and Nutrition Examination Survey (NHANES) have used inconsistent approaches to identify and categorize beverages, especially those containing low-calorie sweeteners (LCS), also referred to as low-calorie sweetened beverages (LCSBs). Herein, we investigate the approaches used to identify and categorize LCSBs in recent analyses of NHANES data. We reviewed published studies examining LCS consumption in relation to dietary and health outcomes and extracted the methods used to categorize LCS as reported by the authors of each study. We then examined the extent to which these approaches reliably identified LCSBs using the Internet Archive Wayback Machine to examine beverage ingredients lists across three NHANES cycles (2011-2016). None of the four general strategies used appeared to include all LCSBs while also excluding all beverages that did not contain LCS. In some cases, the type of sweetener in the beverage consumed could not be clearly determined; we found 9, 16, and 18 of such "mixed" beverage identifiers in the periods 2011-2012, 2013-2014, and 2015-2016, respectively. Then, to illustrate how heterogeneity in beverage categorization may impact the outcomes of published analyses, we compared results of a previously published analysis with outcomes when "mixed" beverages were grouped either all as LCSBs or all as sugary beverages. Our results suggest that caution is warranted in design and interpretation of studies using NHANES data to examine dietary and health correlates of sweetened beverage intake.

Identification of the functional food ingredients with antithrombotic properties via virtual screen and experimental studies.

Thrombin is a key therapeutic target protein of thrombosis. To date, massive studies have focused on the exploration of antithrombotic compounds. Here we capitalize on molecular docking, molecular simulations and spectroscopic experiments for virtually screening natural products that can inhibit thrombin and elucidating their interaction mechanism. Six compounds are screened from a natural product database by a cross-analysis based on two semi-flexible molecular docking methods. We show that four compounds can effectively inhibit thrombin and Calceolarioside B is the most competitive one based on enzyme inhibition experiments. Moreover, the binding free energies of these compounds with thrombin exhibit a consistent rank trend with their enzyme inhibition assay results. In addition, the Van der Waals is the main force to drive the interaction between the ligands and the receptor, which can be deduced from the fluorescence spectral results. This work provides a new insight into the development of antithrombotic natural compounds.