Identification of novel umami molecules via QSAR models and molecular docking.

Umami substances can increase the overall taste of food and bring pleasure to people. However, it is still challenging to identify the umami molecules through virtual screening due to the crystal structure of the umami receptor being undefined. Herein, based on the hypothesis that the molecules with bitter and sweet taste characteristics may be umami molecules, this study proposed an in silico method to identify novel umami-tasting molecules in batch from SWEET-DB and BitterDB databases via the QSAR models, PCA, molecular docking and electronic tongue analysis. In total, 169 potential umami molecules were identified through QSAR modeling, PCA, and molecular docking. Of the 169 molecules, 18 were randomly selected, and all were identified as umami molecules via electronic tongue analysis. Among the 18 chosen molecules, 10 molecules could be traced back to their concentration range in food, and finally, 8 molecules were predicted to be nontoxic. This work provides a simple and efficient strategy to identify novel umami molecules, holding an excellent promise for demonstrating the crystal structure of umami receptors and taste-sensing mechanisms. Furthermore, this study opens the possibility for the practical application of new umami molecules in food.

Development and evaluation of a holographic method for analysis of infant formula humanization based on the milk nutrient molecular dataset.

A comprehensive understanding of the qualitative and quantitative similarities and distinctions between the nutrient system of human milk and infant formula is critical in developing infant formulas. However, a holographic comparison method has not been intensively developed to measure the degree of humanization of infant formulas. Consequently, discriminative biomarkers affecting the degree of humanization of infant formulas have not been extensively investigated. This study compiled a milk nutrient molecular dataset, and then presented a new method to identify the degree of humanization of infant formula. The molecular information was converted into a matrix, and then the degree of humanization was elucidated according to the matrix correlation, PCA and OPLS-DA. Compared with infant formulas 2 and 3, infant formula 1 showed the highest degree of humanization at 0.9563. Furthermore, we reported many discriminative biomarkers, such as His, Leu, and Thr, which have not been found in other studies.

Effects of ultraviolet-C light-emitting diodes at 275 nm on inactivation of Alicyclobacillusacidoterrestris vegetative cells and its spores as well as the quality attributes of orange juice.

Alicyclobacillus acidoterrestris is a thermoacidophilic, spore-forming bacillus. A. acidoterrestris and its spores can survive in pasteurized juices and cause microbial spoilage. In this work, the effects of ultraviolet-C light-emitting diodes at 275 nm on the inactivation of A. acidoterrestris vegetative cells and its spores in commercial pasteurized orange juice were studied. Meanwhile, the effects of ultraviolet-C light-emitting diodes on the quality attributes of the orange juice were also investigated. The quantities of A. acidoterrestris vegetative cells and its spores inoculated in orange juice were reduced by 6.04 and 2.49 log10 CFU/mL after ultraviolet-C light-emitting diode treatment at 220 mJ/cm2, respectively. The Weibull and Weibull plus tail models were satisfactorily fitted to estimate the reductions of A. acidoterrestris vegetative cells and its spores in orange juice, respectively. Physicochemical properties (pH, titratable acidity, total soluble solids, and clarity) of orange juice did not change significantly after exposure to ultraviolet-C light-emitting diodes. However, the total phenolic content of orange juice decreased with increasing fluence. In addition, ultraviolet-C light-emitting diode treatment at a higher fluence led to a noticeable color difference. These results indicate that ultraviolet-C light-emitting diode treatment has a potential application in the juice processing industry.