Table_1_Non-targeted metabolomics of moldy wheat by ultra-performance liquid chromatography – quadrupole time-of-flight mass spectrometry.XLSX

IntroductionAs one of the staple foods for the world’s major populations, the safety of wheat is critical in ensuring people’s wellbeing. However, mildew is one of the prevalent safety issues that threatens the quality of wheat during growth, production, and storage. Due to the complex nature of the microbial metabolites, the rapid identification of moldy wheat is challenging.MethodsIn this research, identification of moldy wheat samples was studied using ultra-performance liquid chromatography - quadrupole time-of-flight mass spectrometry (UPLC-QTOF-MS) coupled with chemometrics. The non-targeted PCA model for identifying moldy wheat from normal wheat was established by using previously established compounds database of authentic wheat samples. The partial least squares-discriminant analysis (PLS-DA) was performed.Results and discussionBy optimizing the model parameters, correct discrimination of the moldy wheat as low as 5% (w/w) adulteration level could be achieved. Differential biomarkers unique to moldy wheat were also extracted to identify between the moldy and authentic wheat samples. The results demonstrated that the chemical information of wheat combined with the existing PCA model could efficiently discriminate between the constructed moldy wheat samples. The study offered an effective method toward screening wheat safety.</p

Additional file 1 of Role of CD8+ T cell exhaustion in the progression and prognosis of acute respiratory distress syndrome induced by sepsis: a prospective observational study

Additional file 1: Supplemental Fig. 1. Cumulative incidence for secondary infection. a and b Patients with a lower percentage of lymphocytes (< 8.75) and CD8+ T cells (< 6.47) were more likely to develop secondary infection. c and d Patients with lower percentages of PD-1 + CD8+ T cells (< 5.9) and Tim-3+ CD8+ T cells (< 16.55) had a higher probability of secondary infections

Additional file 1: of Anti-platelet therapy holds promises in treating adenomyosis: experimental evidence

Supplemental materials [76–80]. (PDF 358 kb

Cascade Electrochemical Aerobic Oxygenation of 2‑Substituted Indoles and Electrochemical [5 + 3] Annulation with Amidines: Access to Eight-Membered Benzo[1,3,5]triazocin-6(5<i>H</i>)‑ones

The cascade electrochemical C3-selective aerobic oxygenation of 2-substituted indoles and electrochemical [5 + 3] annulation with amidines through an undivided cell galvanostatic method employing molecular oxygen and “electricity” as green oxidants was developed. This protocol provides an efficient and direct approach to eight-membered benzo­[1,3,5]­triazocin-6­(5H)-ones. Mechanistic studies suggested that two subsequent electrochemical processes both proceeded through radical pathways

Analysis of virginiamycin M1 in swine feed, muscle and liver samples by quantum dots-based fluorescent immunochromatographic assay

Based on a highly sensitive and specific monoclonal antibody (mAb) against virginiamycin M1 (VIR M1), a quantum dots-based fluorescent immunochromatographic assay (QDs-ICA) for quick and sensitive analysis of VIR M1 was established for the first time. The mAb showed a half-maximal inhibitory concentration (IC50) of 0.5 ng/mL and cross-reactivity (CR) values below 0.1% for other three analogues when used in enzyme-linked immunosorbent assay (ELISA). The mAb was conjugated to ZnCdSe/ZnS (core/shell) QDs with maximum emission wavelength of 610 nm (orange-red) which was selected as fluorescent probe to increase QDs-ICA sensitivity. The cut-off value of QDs-ICA was 12.5 ng/mL. QDs-ICA showed a linear range from 0.7 to 14.5 ng/mL with a limit of quantification of 0.7 ng/mL. Compared with existing methods for the analysis of VIR M1, the QDs-ICA exhibited higher sensitivity. For analysis of VIR M1 concentrations spiked into swine feed, muscle and liver samples, recovery rates ranged from 94.0% to 111.6% with the highest coefficient of variation (CV) of 6.7% for intra-assay, and for inter-assay ranged from 94.7% to 107.6% with the highest CV of 9.4%. In conclusion, the QDs-ICA could be a potential method for analyzing VIR M1 in animal feed and animal-derived food.</p

Synthesis, crystal structure and DFT study of <i>tert</i>-butyl 4-(5-bromopyridin-2-yloxy)piperidine-1-carboxylate

In this study, tert-butyl 4-(5-bromopyridin-2-yloxy)piperidine-1-carboxylate was synthesized. The title compound was characterized using 1H NMR, 13C NMR, MS, and FT-IR techniques, and its single crystal was evaluated using X-ray diffraction (XRD). The molecular structure was optimized using the density functional theory (DFT) at the B3LYP/6-311 + G(2d, p) level. The optimized structure was also compared with the crystal structure determined using single-crystal (XRD), and the results were consistent. Molecular electrostatic potential (MEP) and frontier molecular orbital (FMOs) analyses of the title compound were preformed using computational methods. Infrared vibrational analysis of the target compound was also conducted.</p

Synthesis, crystal structure, and DFT study of 1-cyclopropyl-3-(3-((1-(2-methoxyphenyl)-5-oxo-[1, 2, 4]triazolo[4,3-a]quinazolin-4(5<i>H</i>)-yl)methyl)phenylurea

A new triazoline-quinazolinone compound, 1-cyclopropyl-3-(3-((1-(2- methoxyphenyl)-5-oxo-[1, 2, 4]triazolo[4,3-a]quinazoline-4(5H)-yl)methyl)phenylurea, was attained by nine steps and selected the method of inverse synthetic analysis. Meanwhile, the structure of the title compound was not only certified by MS, 1H NMR, FT-IR, and 13C NMR spectroscopy, but the compound’s single crystal was measured by X-ray diffraction. The optimized molecular crystal structure was ulteriorly determined using density functional theory (DFT), and it was compared with the value of X-ray diffraction. Furthermore, through more deeply studies by means of the molecular electrostatic potential and frontier molecular orbitals (FMOs) of compound 1, more physicochemical properties were investigated.</p

Reaction of the Premarin Metabolite 4-Hydroxyequilenin Semiquinone Radical with 2‘-Deoxyguanosine: Formation of Unusual Cyclic Adducts

Reaction of the Premarin Metabolite 4-Hydroxyequilenin Semiquinone Radical with 2‘-Deoxyguanosine:  Formation of Unusual Cyclic Adduct

Image_2_Childhood Acute B-Lineage Lymphoblastic Leukemia With CDKN2A/B Deletion Is a Distinct Entity With Adverse Genetic Features and Poor Clinical Outcomes.jpg

To further emphasize the clinical–genetic features and prognosis of CDKN2A/B deletions in childhood acute lymphoblastic leukemia (ALL), we retrospectively analyzed 819 consecutive B-ALL patients treated with the Chinese Children’s Cancer Group ALL-2015 (CCCG-ALL-2015) protocol, and fluorescence in situ hybridization (FISH) analysis on CDKN2A/B deletion was available for 599 patients. The prevalence of CDKN2A/B gene deletions was 20.2% (121/599) of B-ALL. CDKN2A/B deletions were significantly associated with older age, higher leukocyte counts, a higher percentage of hepatosplenomegaly, and a higher frequency of BCR-ABL (p < 0.05). Those patients achieved similar minimal residual disease (MRD) clearance and complete remission compared to patients without CDKN2A/B deletion. The CDKN2A/B deletions were correlated with inferior outcomes, including a 3-year event-free survival (EFS) rate (69.8 ± 4.6 vs. 89.2 ± 1.6%, p = 0.000) and a 3-year overall survival (OS) rate (89.4% ± 2.9% vs. 94.7% ± 1.1%, p = 0.037). In multivariable analysis, CDKN2A/B deletion was still an independent prognostic factor for EFS in total cohorts (p < 0.05). We also detected a multiplicative interaction between CDKN2A/B deletions and TP53 deletion on dismal prognosis (p-interaction < 0.05). In conclusion, CDKN2A/B deletion is associated with distinct characteristics and serves as a poor prognostic factor in pediatric ALL, especially in TP53 deletion carriers.</p

Image_1_Childhood Acute B-Lineage Lymphoblastic Leukemia With CDKN2A/B Deletion Is a Distinct Entity With Adverse Genetic Features and Poor Clinical Outcomes.jpeg

To further emphasize the clinical–genetic features and prognosis of CDKN2A/B deletions in childhood acute lymphoblastic leukemia (ALL), we retrospectively analyzed 819 consecutive B-ALL patients treated with the Chinese Children’s Cancer Group ALL-2015 (CCCG-ALL-2015) protocol, and fluorescence in situ hybridization (FISH) analysis on CDKN2A/B deletion was available for 599 patients. The prevalence of CDKN2A/B gene deletions was 20.2% (121/599) of B-ALL. CDKN2A/B deletions were significantly associated with older age, higher leukocyte counts, a higher percentage of hepatosplenomegaly, and a higher frequency of BCR-ABL (p < 0.05). Those patients achieved similar minimal residual disease (MRD) clearance and complete remission compared to patients without CDKN2A/B deletion. The CDKN2A/B deletions were correlated with inferior outcomes, including a 3-year event-free survival (EFS) rate (69.8 ± 4.6 vs. 89.2 ± 1.6%, p = 0.000) and a 3-year overall survival (OS) rate (89.4% ± 2.9% vs. 94.7% ± 1.1%, p = 0.037). In multivariable analysis, CDKN2A/B deletion was still an independent prognostic factor for EFS in total cohorts (p < 0.05). We also detected a multiplicative interaction between CDKN2A/B deletions and TP53 deletion on dismal prognosis (p-interaction < 0.05). In conclusion, CDKN2A/B deletion is associated with distinct characteristics and serves as a poor prognostic factor in pediatric ALL, especially in TP53 deletion carriers.</p