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Primary processing treatments are crucial to the flavor profile of coffee beans, which create the flavor precursors basis in coffee husks and diffuse into the beans, with satisfying outcomes. In this study, eleven coffee husks of Coffea arabica with different primary processing treatments (sun exposure, washing and honey treatment) from three latitudes of Yunnan were investigated by the combination of HS-SPME-GC-MS and PTR-TOF-MS. A total of 114 volatile organic compounds (VOCs) and 77 masses were identified. The characteristic compounds octanoic acid (S1) and methyl linoleate (S11) in sun-exposed, phenethyl alcohol (F4), methyl salicylate (F7), 3,5-dimethylbenzaldehyde (F9) and phytone (T9) in washed and n -hexadecanoic acid (S9) of honey-treated husks were recognized by the ions at m/z 33.032, m/z 68.049, m/z 83.049, m/z 67.054, m/z 57.034, m/z 41.030 and m/z 49.010, respectively. This study demonstrated the feasibility and complementarity of HS-SPME-GC-MS and PTR-TOF-MS in the rapid identification of VOCs in coffee husks. Meanwhile, the antioxidant capacities of the 11 husks were evaluated in vitro , and the sun-exposed samples exhibited most promising potency, in which methyl salicylate (F7), methyl linoleate (S11), methyl linolenate (S13), ethyl linoleate (S14), ethyl linolenate (S16), linalool (T1), citronellol (T2) and caffeine (J3) contributed mainly to the antioxidant capacities. • The volatile profiles of 3 primary processed coffee husks were recognized firstly. • HS-SPME-GC-MS and PTR-TOF-MS were first introduced to rapid analysis of coffee husks. • Sun-exposed coffee husks were potential antioxidants in future application. [ABSTRACT FROM AUTHOR]

Linalool and geraniol are the primary components of rose oil, palmarosa oil, and citronella oil and many other essential oils, and two important compounds used in the flavour and fragrance, cosmetic or pharmaceutical industries. Phase equilibria (LLE, VLE, solubility, etc. ) and related thermodynamic properties of a mixture are essential in the processes design and control of mass transfer process. In this work, experimental (liquid + liquid) equilibria data of the systems (water + 1-propanl + linalool) and (water + 1-propanl + geraniol) are presented. The (liquid + liquid) equilibria of both systems were determined with a tie-line method at T = (283.15, 298.15 and 313.15) K under atmospheric pressure. The well-known Hand, Bachman and Othmer–Tobias equations were used to test the reliability of the experimental values. The influence of the temperature on the (liquid + liquid) phase equilibria of the mixtures, the binodal curves and distribution ratios of 1-propanl are shown and discussed. Moreover, the NRTL and UNIQUAC models were applied to fit the data for both ternary systems. The interaction parameters obtained from both models successfully correlated the equilibrium compositions. Furthermore, the ternary systems could be represented using the binary parameters of the thermodynamic model with a function of temperature. [ABSTRACT FROM AUTHOR]

As an eco-friendly compound and good solvent, cineole (1,8-cineole, eucalyptol) has been evaluated for the extraction property of phenols (phenol or p-cresol) from aqueous solutions. This paper presents experimental (liquid + liquid) equilibrium (LLE) data for the ternary (water + phenol + cineole) and (water + p-cresol + cineole) mixtures from high concentration to low concentration of phenols-water solution. The mutual solubility of the binary (water + cineole) and (water + phenol or p-cresol) systems, and the LLE results for the ternary systems were determined with a tie-line method at T = (283.15, 298.15, and 313.15) K under atmospheric pressure. The experiment LLE results showed that cineole as a good extractant exhibited high extraction ability for phenol or p-cresol from aqueous solutions. The influence of temperature on the (liquid + liquid) phase equilibria was studied. The well-known Hand and Bachman equations were used to test the reliability of the experimental values. Moreover, the experimental LLE results were satisfactorily correlated by the NRTL and UNIQUAC models. [ABSTRACT FROM AUTHOR]

[Display omitted] • 9-methyl-9 H -purine and thieno[3,2- d ]pyrimidine derivatives were designed as mTOR inhibitors. • 15i was a potent and selective mTOR inhibitor. • 15i inhibited the proliferation of cancer cells by inducing cell cycle arrest at the G0/G1 phase. • 15i could induce autophagy by activating autophagic flux. The mammalian target of rapamycin (mTOR) has been proved to be an effective target for cancer therapy. Two kinds of mTOR inhibitors, the rapalogs and mTOR kinase inhibitors (TORKi), have been developed and clinically validated in several types of malignancies. Compared with rapalogs, TORKi can exert better antitumor activity by inhibiting both mTORC1 and mTORC2, but the clinical development of current TORKi candidates has been relative slow, more TORKi with novel scaffold need to be developed to expand the current pipelines. In this study, a series of 9-methyl-9 H -purine and thieno[3, 2- d ]pyrimidine derivatives were designed, synthesized and biological evaluation. Most of these compounds exhibited good mTOR kinase inhibitory activity and selectivity over PI3Kα. Subsequent antiproliferative assay allowed us to identify the lead compound 15i , which display nanomolar to low micromolar IC 50 s against six human cancer cell lines. 15i could induce cell cycle arrest of MCF-7, PC-3 and A549 cells at the G0/G1 phase and suppress the migration and invasion of these cancer cells by suppressing the phosphorylation of AKT and P70S6 kinase. It could also regulate autophagy-related proteins to induce autophagy. Therefore, 15i would be a starting point for the development of new TORKi as anticancer drug. [ABSTRACT FROM AUTHOR]

Mesoporous TiO 2 has several potential applications due to its unique electronic and optical properties, although its structures and morphologies are typically difficult to tune because of its uncontrollable and fast sol-gel reaction. In this study we have coupled the template-directed-sol-gel-chemistry with the low-cost, scalable, and environmentally benign aerosol (spray-drying) one-pot preparation technique for the fabrication of hierarchically mesoporous TiO 2 microspheres and Fe 3 O 4 @mesoporous TiO 2− x microspheres in a large scale. Parameters during the pre-hydrolysis and spray-drying treatment were varied to successfully control the bead diameter, morphology, monodispersity, surface area and pore size for improving their effectiveness for better application. Unlike to the previous aerosol synthetic approaches, where mainly quite a high temperature gradient with the strict control of spray-drying precursor concentration is implied, our strategy is lying on comparatively low drying temperature with an additional post-ultrasonication (further hydrolysis and condensation) route of the pre-calcined TiO 2 samples. As-synthesized mesoporous microspheres have a size distribution from 500 nm to 5 μm, specific surface areas ranging from 150 to 162 m 2 g −1 and mean pore sizes of several nanometers (4–6 nm). Further Fe 3 O 4 @mesoporous TiO 2− x microspheres were observed to show remarkable selective phosphopeptide-enrichment activity which might have significant importance in disease diagnosis and other biomedical applications. [ABSTRACT FROM AUTHOR]

Mycobacterium tuberculosis (MTB) is a severe causing agent of tuberculosis (TB). Although H37Rv, the type strain of M. tuberculosis was sequenced in 1998, annotation errors of encoding genes have been frequently reported in hundreds of papers. This phenomenon is particularly severe at the 5′ end of the genes. Here, we applied a TMPP [(N -Succinimidyloxycarbonylmethyl) tris (2,4,6-trimethoxyphenyl) phosphonium bromide] labeling combined with StageTip separating strategy on M. tuberculosis H37Rv to characterize the N-terminal start sites of its annotated encoding genes. Totally, 1047 proteins were identified with 2058 TMPP labeled N-terminal peptides from all the 2625 mass spectrometer (MS) sequenced proteins. Comparative genomics analysis allowed the re-annotation of 43 proteins' N-termini in H37Rv and 762 proteins in Mycobacteriaceae. All revised N-termini start sites were distributed in 5'-UTR of annotated genes due to over-annotation of previous N-terminal initiation codon, especially the ATG. In addition, we identified and verified a novel gene Rv1078A in +3 frame different from the annotated gene Rv1078 in +2 frame. Altogether, our findings contribute to the better understanding of N-terminal of H37Rv and other species from Mycobacteriaceae that can assist future studies on biological study. • TMPP labeling combined with StageTip separating strategy can extensively correct annotated encoding genes. • 43 proteins' N-termini in H37Rv and 762 proteins in Mycobacteriaceae are wrongly annotated. • Over-prediction of initiation codon with ATG is one of the main reasons for genome mis-annotation. • A novel gene Rv1078A can be added in H37Rv annotation. [ABSTRACT FROM AUTHOR]

• A KOH-doped PBI membrane was applied in DHFC for the first time. • The influence of anolyte, membrane thickness and oxygen humidity was investigated. • A peak power density of 0.708 W cm−2 was achieved. Alkaline direct hydrazine (N 2 H 4) fuel cells (DHFCs) are considered one of the most promising liquid-fed fuel cells because of their high energy density, high theoretical voltage, and zero carbon dioxide (CO 2) emissions. However, the lack of a suitable electrolyte membrane impedes the further development of alkaline DHFC. Herein, a potassium hydroxide (KOH)-doped polybenzimidazole (PBI) membrane is applied in alkaline DHFCs, and the detailed operating conditions are investigated for the first time. With optimal KOH and N 2 H 4 concentrations in the anolyte, membrane thickness, and cathode gas humidity, the DHFC gives a peak power density of 0.708 W cm−2. The results of this study demonstrate the promising application of PBI membranes in DHFC and provide a platform to evaluate the performance of catalysts synthesized for DHFC. [ABSTRACT FROM AUTHOR]

As an eco-friendly compound from essential oils, 1,8-cineole (cineole, eucalyptol) has the potential to replace the ozone depleting industrial solvents. This paper presents experimental (liquid + liquid) equilibrium (LLE) data for four alcohol–water systems containing 1,8-cineole. To evaluate the phase equilibrium properties of 1,8-cineole in aqueous alcohol mixtures, LLE values for the ternary systems (water + methanol or ethanol or 1-propanol or 1-butanol + 1,8-cineole) were determined with a tie-line method at T = 298.15 K under atmospheric pressure. The well-known Hand, Bachman and Othmer–Tobias equations were used to test the reliability of the experimental results. The binodal curves and distribution ratios of alcohol in the mixtures are shown and discussed. The experimental LLE values were satisfactorily correlated by the NRTL and UNIQUAC models. [ABSTRACT FROM AUTHOR]

Environmentally persistent free radicals (EPFRs) can pose exposure risks by inducing the generation of reactive oxygen species. As a new class of pollutants, EPFRs have been frequently detected in atmospheric particulate matters. In this study, the seasonal variations and sources of EPFRs in a severe cold region in Northeastern China were comprehensively investigated, especially for the high pollution events. The geomean concentration of EPFRs in the total suspended particle was 6.58 × 1013 spins/m3 and the mean level in winter was one order of magnitude higher than summer and autumn. The correlation network analysis showed that EPFRs had significantly positive correlation with carbon component, K+ and PAHs, indicating that EPFRs were primarily emitted from combustion and pyrolysis process. The source appointment by the Positive Matrix Factorization (PMF) model indicated that the dominant sources in the heating season were coal combustion (48.4%), vehicle emission (23.1%) and biomass burning (19.4%), while the top three sources in the non-heating season were others (41.4%), coal combustion (23.7%) and vehicle emissions (21.2%). It was found that the high EPFRs in cold season can be ascribed to the extensive use of fossil fuel for heating demand; while the high EPFRs occurred in early spring were caused by the large-scale opening combustion of biomass. In summary, this study provided important basic information for better understanding the pollution characteristics of EPFRs, which suggested that the implementation of energy transformation and straw utilization was benefit for the control of EPFRs in severe cold region. [Display omitted] • EPFRs in winter was one order of magnitude higher than other seasons. • EPFRs showed significantly positive correlation with carbon components and PAHs. • EPFRs in heating season were mainly from coal combustion. • High EPFRs in spring was directly influenced by large-scale opening biomass burning. • Energy transformation and straw utilization was benefit for EPFRs control. [ABSTRACT FROM AUTHOR]

Pharmaceutical compounds (PhCs) pose a growing concern with potential environmental impacts, commonly introduced into the environment via wastewater treatment plants (WWTPs). The occurrence, removal, and season variations of 60 different classes of PhCs were investigated in the baffled bioreactor (BBR) wastewater treatment process during summer and winter. The concentrations of 60 PhCs were 3400 ± 1600 ng/L in the influent, 2700 ± 930 ng/L in the effluent, and 2400 ± 120 ng/g dw in sludge. Valsartan (Val, 1800 ng/L) was the main contaminant found in the influent, declining to 520 ng/L in the effluent. The grit chamber and BBR tank were substantially conducive to the removal of VAL. Nonetheless, the BBR process showcased variable removal efficiencies across different PhC classes. Sulfadimidine had the highest removal efficiency of 87 ± 17% in the final effluent (water plus solid phase). Contrasting seasonal patterns were observed among PhC classes within BBR process units. The concentrations of many PhCs were higher in summer than in winter, while some macrolide antibiotics exhibited opposing seasonal fluctuations. A thorough mass balance analysis revealed quinolone and sulfonamide antibiotics were primarily eliminated through degradation and transformation in the BBR process. Conversely, 40.2 g/d of macrolide antibiotics was released to the natural aquatic environment via effluent discharge. Gastric acid and anticoagulants, as well as cardiovascular PhCs, primarily experienced removal through sludge adsorption. This study provides valuable insights into the intricate dynamics of PhCs in wastewater treatment, emphasizing the need for tailored strategies to effectively mitigate their release and potential environmental risks. [Display omitted] • PhC dynamics in wastewater exhibit different seasonal patterns. • BBR wastewater treatment displays variable removal efficiencies. • Diverse elimination mechanisms identified for pharmaceutical compounds. • High stability and hydrophilicity render certain PhCs prevalent in effluent. [ABSTRACT FROM AUTHOR]

• WNY1613 was a potent and selective PI3Kδ inhibitor with piperazinone-containing purine scaffold. • WNY1613 could induce cancer cell apoptosis and inhibit the phosphorylation of PI3K downstream components in NHL cell lines. • WNY1613 exhibited anti-NHL activity in vitro and in vivo. PI3Kδ has proved to be an effective target for anti-lymphoma drugs. However, the application of current approved PI3Kδ inhibitors has been greatly limited due to their specific immune-mediated toxicity and increased risk of infection, it is necessary to develop more PI3Kδ inhibitors with new scaffold. In this study, SAR study with respect to piperazinone-containing purine derivatives led to the discovery of a potent and selective PI3Kδ inhibitor, 4-(cyclobutanecarbonyl)-1-((2-(2-ethyl-1 H -benzo d imidazol-1-yl)-9-methyl-6-morpholino-9 H -purin-8-yl)methyl)piperazin-2-one (WNY1613). WNY1613 exhibits good antiproliferative activity against a panel of non-Hodgkin's lymphoma (NHL) cell lines by inducing cancer cell apoptosis and inhibiting the phosphorylation of PI3K and MAPK downstream components. In addition, it can also prevent the tumor growth in both SU-DHL-6 and JEKO-1 xenograft models without observable toxicity. WNY1613 thus could be developed as a promising candidate for the treatment of NHL after subsequent extensive pharmacodynamics and pharmacokinetics investigation. [ABSTRACT FROM AUTHOR]

• A novel strategy to prepare Fe, N and S tri-doped graphene (Fe-N-S-GR) is reported. • The codoping of Fe, N and S is essential for the formation of Pt nanodendrites (NDs). • The Pt NDs/Fe-N-S-GR catalyst exhibits much higher MOR electrocatalytic properties. • DFT studies reveal the mechanism of Pt NDs/Fe-N-S-GR for enhanced MOR properties. Multiatom-doped carbon nanomaterials have emerged as very promising electrocatalysts for fuel cell applications because of the synergistic electron effect that occurs between the hetero-dopants. However, their electrochemical properties strongly depend on the structural design of the doped heteroatoms, and a fundamental understanding of their electrocatalytic mechanism is still a challenge. Herein, a novel and effective sulfonated iron phthalocyanine pyrolysis strategy to synthesize Fe, N, and S tri-doped graphene nanohybrids is reported, and this hybrid is utilized as the catalyst support for highly efficient Pt nanodendrites. In this strategy, the incorporation of S atoms is rationally engineered by the sulfonate groups in the phthalocyanine molecules, and it leads to the uniform distribution of an active FeN x -S 2 configuration in the graphene structure, along with the Fe and N atoms. The Pt nanodendrites assembled on Fe, N, and S tri-doped graphene exhibit a much higher electrocatalytic activity and long-term electrochemical durability for methanol oxidation. Both controlled experiments and density functional theory calculations reveal that the co-doping of Fe, N, and S atoms is beneficial for the formation of dendritic Pt nanoparticles and the electrochemical performance enhancement of Pt nanodendrites. The density functional theory calculations indicate that the co-doping of Fe, N, and S atoms not only increases the ability to adsorb Pt and the catalyst durability, but also enhances the CO tolerance ability and prevents the poisoning effect during methanol oxidation. This study demonstrates a new method for the controllable synthesis of multi-doped graphene-based electrocatalysts with optimized surface structures and electrochemical performances. [ABSTRACT FROM AUTHOR]

ABX 3 -type organic lead halide perovskites have gained increasing attention as light harvester for solar cells due to their high power conversion efficiency (PCE). Recently, it has become a trend to avoid the use of expensive hole-transport materials (HTMs) and precious metals, such as Au, to be competitive in future commercial development. In this study, we fabricated mixed-cation perovskite-based solar cells through one-step spin-coating using methylammonium (CH 3 NH 3 + ) and formamidinium (HN = CHNH 3 + ) cations to extend the optical absorption range into the red region and enhance the utilization of solar light. The synthesized hole-conductor-free cells with carbon electrode and mixed cations exhibited increased short-circuit current, outperforming the cells prepared with pure methylammonium, and PCE of 10.55%. This paper proposes an efficient approach for fabricating high-performance and low-cost perovskite solar cells. [ABSTRACT FROM AUTHOR]

• A novel method was developed to simultaneously record SCE and EEG signals. • The method's validity was evaluated using a classical resting-state study design. • Spectral characteristics in resting state were delineated for SCE and EEG signals. • Spectral power of delta and alpha oscillations was able to predict EC/EO behaviors. • Top-down regulation from the brain to spinal cord was found in delta oscillations. The brain and the spinal cord together make up the central nervous system (CNS). The functions of the human brain have been the focus of neuroscience research for a long time. However, the spinal cord is largely ignored, and the functional interaction of these two parts of the CNS is only partly understood. This study developed a novel method to simultaneously record spinal cord electrophysiology (SCE) and electroencephalography (EEG) signals and validated its performance using a classical resting-state study design with two experimental conditions: eyes-closed (EC) and eyes-open (EO). We recruited nine postherpetic neuralgia patients implanted with a spinal cord stimulator, which was modified to record SCE signals simultaneously with EEG signals. For both EEG and SCE, similar differences were found in delta- and alpha-band oscillations between the EC and EO conditions, and the spectral power of these frequency bands was able to predict EC/EO behaviors. Moreover, causal connectivity analysis suggested a top-down regulation in delta-band oscillations from the brain to the spinal cord. Altogether, this study demonstrates the validity of simultaneous SCE-EEG recording and shows that the novel method is a valuable tool to investigate the brain-spinal interaction. With this method, we can better unite knowledge about the brain and the spinal cord for a deeper understanding of the functions of the whole CNS. [ABSTRACT FROM AUTHOR]

[Display omitted] • Six C-3′-C-6″ type of biflavonoids were isolated from S. trichoclada. • RF-A showed the strongest activity against MCF-7 cells among all isolated compounds. • RF-A induced the accumulation of ROS and Lipid peroxidation in MCF-7 cells. • RF-A induced ferroptosis in MCF-7 cells via the upregulation of VDAC2 protein. Breast cancer is one of the major malignant tumors in females, and currently, recurrence and metastasis are the main obstacles preventing effective breast cancer treatment. Biflavonoids of secondary metabolites from plants are excellent anticancer agents to fight sensitive and resistant breast cancer cell lines. In this study, six C-3′-C-6″ biflavonoids, including one new robustaflavone A (1 , RF-A) and five known robustaflavone derivatives (2 – 6) , were isolated from Selaginella trichoclada for the first time. We aimed to evaluate the inhibitory effects of compounds 1 – 6 against human breast cancer MCF-7 cells. Among the six compounds, RF-A showed the strongest activity, decreasing cell viability with an IC 50 value of 11.89 μΜ. Furthermore, RF-A strikingly induced MCF-7 nonapoptotic cell death through ferroptosis by enhancing the expression of VDAC2 channels and reducing the expression of Nedd4 E3 ubiquitin ligase, leading to lipid peroxidation and ROS production. The results suggested that RF-A has potential as a novel breast cancer treatment through its regulation of the mitochondrial VDAC2 and Nedd4 pathways. [ABSTRACT FROM AUTHOR]