Rethinking Sweetener Discovering: Multiparameter Modeling of Molecular Docking Results between the T1R2-T1R3 Receptor and Compounds with Different Tastes.

Molecular docking has been widely applied in the discovery of new sweeteners, yet the interpretation of computational results sometimes remains difficult. Here, the interaction between the T1R2-T1R3 sweet taste receptor and 66 tasting compounds, including 26 sweet, 19 bitter, and 21 sour substances was investigated by batch molecular docking processes. Statistical analysis of the docking results generated two novel methods of interpreting taste properties. Quantitative correlation between relative sweetness (RS) and docking results created a multiparameter model to predict sweetness intensity, whose correlation coefficient r = 0.74 is much higher than r = 0.17 for the linear correlation model between sweetness and binding energy. The improved correlation indicated that docking results besides binding energy contain undiscovered information about the ligand-protein interaction. Qualitative discriminant analysis of different tasting molecules generated an uncorrelated linear discriminant analysis (UDLA) model, which achieved an overall 93.1% accuracy in discriminating the taste of molecules, with specific accuracy for verifying sweet, bitter, and sour compounds reaching 88.0%, 92.1%, and 100%. These unprecedented models provide a unique perspective for interpreting computational results and may inspire future research on sweetener discovery.

A novel carbazole-based fluorometric and colorimetric sensor for the highly sensitive and specific detection of Cu2+ in aqueous solution.

Based on the typical Suzuki coupling reaction and Schiff base reaction, a novel fluorescent molecular PCBW is synthesized and applied as a fluorescence and colorimetric sensor to detect Cu2+ in aqueous solution. The PCBW sensor presents the aggregation-caused quenching (ACQ) effect and at 1 × 10-5 mol L-1 it emits the strongest turquoise fluorescence in the DMSO-H2O system (fw = 40%). The sensor exhibits a 'turn-off' fluorescent characteristic by adding Cu2+, and its fluorescent intensity shows a reliable linear relationship with the Cu2+ concentration in the range of 0-6 × 10-6 mol L-1, with a detection limit of 1.19 × 10-8 mol L-1. Meanwhile, the PCBW sensor also exhibits the colorimetric sensing from colorless to light yellow. The sensor has good selectivity and anti-interference and its pH application range can be extended from 5 to 10. The intramolecular charge transfer (ICT) is speculated as the main fluorescence mechanism of PCBW. In addition, the sensor presents good reusability and is practicable to detect Cu2+ in diverse aqueous samples.

3A novel carbazole-based AIE-active fluorescent sensor for fast and ultrasensitive detection of Cu2+ and Co2+ in normal saline system.

A novel phenyl-carbazole-based fluorescent sensor (PCBP) has been synthesized and investigated to selectively detect Cu2+ or Co2+. The PCBP molecule exhibits the excellent fluorescent property with the aggregation-induced emission (AIE) effect. In given THF/normal saline (fw = 95%) system, the PCBP sensor shows turn-off fluorescence performance at 462 nm with Cu2+ or Co2+. It reveals excellent characteristics of good selectivity, and ultra-high sensitivity, strong anti-interference ability, wide pH applicable range, as well as ultra-fast detection response. The limit of detection (LOD) of the sensor reaches 1.1 × 10-9 mol·L-1 and 1.1 × 10-8 mol·L-1 for Cu2+ and Co2+ in turn. The formation mechanism of AIE fluorescence of PCBP molecules is attributed to the synergistic effect of intramolecular & intermolecular charge transfer (I&ICT). Meanwhile, the PCBP sensor has good repeatability for the detection of Cu2+, and performs excellent stability and sensitivity for the detection of Cu2+ in real water sample. The PCBP-based fluorescent test strips present reliable capacity for the detection of Cu2+ and Co2++ in aqueous solution.

Correlation between the salivary microbiology and H2 S concentration of the oral cavity.

BACKGROUND: Hydrogen sulfide (H2 S) is the most important compound causing oral malodor, and its concentration is thought to be closely correlated with oral microorganism activity. Therefore, clarifying the correlation between oral microbes and metabolites is important. METHODS: This study tested with 16S rRNA gene amplicon and shotgun metagenomic sequencing of oral microorganisms and oral malodor tests. RESULTS: There were different of the microbial taxa between the low and high H2 S groups. And in the high H2 S group, most of the enriched taxa were genera which abundance was correlated with H2 S concentration. Fusobacterium periodonticum and Prevotella nanceiensis were significantly different in coverage breadth and depth and in LPS biosynthesis contributions between the two groups. The contribution of F. periodonticum to sulfur metabolism was significantly different between the two groups, and the relative F. periodonticum abundance was higher in the high H2 S group. CONCLUSIONS: The H2 S content is significantly associated with the oral cavity microorganism composition and abundance. Most microorganisms enriched in people with high H2 S levels are associated with oral diseases such as caries and periodontal diseases.

Two new prenylflavonoids from Morus alba.

Two new prenylflavonoids, morusalbols A and B (1 and 2), were isolated from the branches and leaves of Morus alba, together with three known compounds, kuwanon C (3), morusin (4), morusinol (5). The structures of these two prenylflavonoids were elucidated by extensive analyzes of the spectroscopic data.

Two new xanthones from Swertia angustifolia.

Two new xanthones, angustins A and B (1 and 2), were isolated from the aerial parts of Swertia angustifolia together with six known compounds (3-8). The structures of these two xanthones were elucidated by extensive analysis of the spectroscopic data. In addition, compounds 3 and 6-8 were isolated from this plant for the first time.