Fourteen undescribed compounds, including five 2,5-diarylcyclopentenones xylariaones A1−B2, seven α-pyrone derivatives xylaripyones A−G, one γ-pyrone derivative xylaripyone H, one diketopiperazine ...cyclo-(L-Leu-N-ethyl-L-Glu), and two known diketopiperazines, were isolated from cultures of the endophytic fungus Xylaria sp., which was separated from Cudrania tricuspidata Bureau ex Lavallée. Their structures were determined by analysing extensive spectroscopic data (HRESIMS and NMR) and electronic circular dichroism (ECD) calculations. Furthermore, these compounds were evaluated for potential antiproliferative activity against the human tumour cell lines PC3 and A549, and the results showed that xylaripyone D exhibited moderate inhibitory activity against the proliferation of PC3 cell lines with an IC50 value of 14.75 μM. Meanwhile, xylariaone A3 and xylaripyone F displayed weak inhibitory effects on NO production in RAW 264.7 murine macrophages with IC50 values of 49.76 and 69.68 μM, respectively.
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•Fourteen undescribed compounds were isolated from the endophytic fungus Xylaria sp.•Xylaripyone D exhibited moderate inhibitory activity against the proliferation of PC3 cell lines.•Xylariaone A3 and xylaripyone F displayed weak inhibitory effects on NO production in RAW 264.7 murine macrophages.
Abstract
Motivation
Complex tissues are dynamic ecosystems consisting of molecularly distinct yet interacting cell types. Computational deconvolution aims to dissect bulk tissue data into cell type ...compositions and cell-specific expressions. With few exceptions, most existing deconvolution tools exploit supervised approaches requiring various types of references that may be unreliable or even unavailable for specific tissue microenvironments.
Results
We previously developed a fully unsupervised deconvolution method—Convex Analysis of Mixtures (CAM), that enables estimation of cell type composition and expression from bulk tissues. We now introduce CAM3.0 tool that improves this framework with three new and highly efficient algorithms, namely, radius-fixed clustering to identify reliable markers, linear programming to detect an initial scatter simplex, and a smart floating search for the optimum latent variable model. The comparative experimental results obtained from both realistic simulations and case studies show that the CAM3.0 tool can help biologists more accurately identify known or novel cell markers, determine cell proportions, and estimate cell-specific expressions, complementing the existing tools particularly when study- or datatype-specific references are unreliable or unavailable.
Availability and implementation
The open-source R Scripts of CAM3.0 is freely available at https://github.com/ChiungTingWu/CAM3/(https://github.com/Bioconductor/Contributions/issues/3205). A user’s guide and a vignette are provided.
Accurate differentiation between Pneumocystis jirovecii (Pj) infection and colonization is crucial for effective treatment.
From September 2016 to June 2022, 89 immunocompromised patients with ...unexplained lung infiltrates and clinical suspicion of Pj pneumonia were enrolled at Peking University People's Hospital. Bronchoalveolar lavage fluid (BALF) of these patients were detected by quantitative PCR (qPCR) and droplet digital PCR (ddPCR).
The performance of ddPCR was superior to qPCR in detecting Pj infection. Area under the curve was 0.97 (95 %CI: 0.94–1) for ddPCR of the BALF in all patients. The optimal threshold value for discriminating Pj infection from colonization by ddPCR was 13.98 copies/test, with a sensitivity of 97.96 %, specificity of 85.71 %. No obvious correlation between ddPCR copy number and disease severity was observed.
BALF ddPCR exhibits robust potential in detecting Pj and effectively discriminating colonization and infection.
Chiral transition metal complexes are of great interest in the second-order nonlinear optical (NLO) field due to their intrinsic non-centrosymmetric structure and the combination advantage of both ...inorganic and organic compounds. Very recently, the chiral macrocyclic imine Ni(II) coordination complex 1 with outstanding photophysical properties has been reported. The understanding of the structure-property relationship at the microscopic level is very important to further improve its performance. Here, time-dependent density functional theory (TDDFT) calculations have been used to investigate linear, chiroptical, and second-order nonlinear optical (NLO) properties of the eleven complexes with different stereoisomers (e.g. SS and RS) and substituent groups. The simulated UV–Vis/CD spectra of the complex 1 are in good agreement with the experimental ones, which can be used to assign the electron transition properties and absolute configuration (AC) with high confidence. It is found that stereoisomers and different substituent groups have great effect on the photophysical properties such as electronic absorption wavelengths, electron transition properties, and NLO responses. In particular, the designed complex 6 (SS stereoisomer) has the largest β value (32.6 × 10−30 esu), which is about 187 times as large as the organic urea molecule. The analysis of electronic transition indicates that ML'CT/IL'CT charge transfer is mainly responsible for its NLO response. More interestingly, complex 3 with SS stereoisomer could act as NLO switching material because it exhibits obvious different NLO response values from neutral state to the cationic states (3+ or 32+). The effects of different functionals and solvent effects on the UV–Vis/CD spectra were also considered.
The structure-property relationships of second-order NLO properties of chiral nickel(II) complexes were established with the aid of the DFT calculations. Display omitted
•Experimental UV–Vis/CD spectra were well reproduced by our simulations.•The designed complexes possess remarkable large β values.•The different stereoisomers (SS and RS) have great effect on the NLO properties.•The complex also could act as NLO switching material.
A smart interface modification strategy was employed to simultaneously improve short-circuit current density (J sc) and open-circuit voltage (V oc) by incorporating a ...poly(9,9-bis(3′-(N,N-dimethylamion)propyl)-2,7-fluorene)-alt-2,7-(9,9-dioctyl)-fluorene (PFN) interlayer between a TiO2 film and an active layer, arising from the fact that PFN effectively eliminated the interface barrier between TiO2 and the fullerene acceptor. The work function (WF) of TiO2 was apparently reduced, which facilitated effective electron transfer from the active layer to the TiO2 electron transport layer (ETL) and suppressed charge carrier recombination between contact interfaces. Electron injection devices with and without a PFN interlayer were fabricated to prove the eliminated electron barrier, meanwhile photoluminescence (PL) and time-resolved transient photoluminescence (TRTPL) were measured to probe much easier electron transfer from 6,6-phenyl C71-butyric acid methyl ester (PC71BM) acceptor to TiO2 ETL, contributing to enhanced J sc. The shift in vacuum level altered the WF of PC71BM, which enlarged the internal electrical field at the donor/acceptor interface and built-in potential (V bi) across the device. Dark current characteristics and Mott–Schottky measurements indicated the enhancement of V bi, benefiting to increased V oc. Consequently, the champion power conversion efficiency for a device with a PFN interlayer of 0.50 mg/mL reached to 7.14%, which is much higher than the PCE of 5.76% for the control device.
The authors describe a new kind of adenosine triphosphate (ATP) assay. It is based on the use of gold nanoparticles (AuNPs) coated with 4-mercaptophenylboronic acid (MPBA) as the recognition element ...for ATP. MPBA has a specific affinity for AuNPs through Au-S interaction, and three boronic acid groups undergo condensation to form a boroxine ring. This induces the aggregation of AuNPs and a visible color change from red to blue. However, in the presence of ATP, the boronic acid group of MPBA preferentially binds to the 2’, 3’-hydroxy group of ATP to form a stable boronate ester. Hence, the aggregation of AuNPs is progressively decreased as the concentration of ATP increases, and the color change is increasingly reversed. The ratio of absorbance at 520 and 683 nm increases linearly in the 8 to 100 μM ATP concentration range, with a 0.12 μM limit of detection (at an S/N ratio of 3 σ). The colorimetric assay was successfully applied to the determination of ATP in T47D breast cancer cells and in cultured cells with added anticarcinogen.
Graphical abstract
Schematic of a colorimetric assay for the visualization and sensitive and selective detection of adenosine triphosphate (ATP) based on the use of gold nanoparticles (AuNPs) coated with 4-mercaptophenylboronic acid (MPBA). The assay was applied to the determination of ATP in T47D breast cancer cells and in cultured cells with added anticarcinogen.
The association between diet quality and mitochondrial DNA copy number (mtDNA-CN) remains to be examined.
We aimed to study the relation between diet quality and mtDNA-CN.
We analyzed data from 2931 ...Framingham Heart Study (FHS) participants (mean age of 57 y, 55% females). Whole-genome sequencing was used to calculate mtDNA-CN from whole-blood samples. We examined the cross-sectional associations between 3 diet quality scores, the Dietary Approaches to Stop Hypertension (DASH) score, the Alternative Healthy Eating Index (AHEI), and the Mediterranean diet score (MDS), and mtDNA-CN. Linear mixed models were used to account for maternal lineage.
We observed that a higher DASH score was positively associated with mtDNA-CN after adjusting for sex, age, energy intake, smoking status, alcohol intake, and physical activity level. A 1-SD increase in the DASH score was associated with a 0.042-SD greater mtDNA-CN (95% CI: 0.007, 0.077; P= 0.02). Similarly, for each SD increase in AHEI and MDS, the mtDNA-CN SD increased by 0.056 (95% CI: 0.019, 0.092; P= 0.003) and 0.047 (95% CI: 0.01, 0.083; P= 0.01), respectively. Diet quality scores were associated with neutrophil and lymphocyte counts but not platelet counts, e.g., for a 1-SD increase in the DASH, neutrophils decreased by 0.8% (95% CI: 0.5%, 1.1%; P= 4.1 × 10–6), lymphocytes increased by 0.7% (95% CI: 0.4%, 1%, P= 1.2 × 10–5), and there was no significant change in platelet number (0.1 × 1000/μL; 95% CI: –1.6, 1.9; P= 0.89). Further adjustment for neutrophil, lymphocyte, and platelet counts and the associations between diet quality scores and mtDNA-CN were completely attenuated to nonsignificant (P= 0.95, 0.54, and 0.91, respectively).
We observed that higher diet quality is associated with a greater whole-blood derived mtDNA-CN in middle-aged to older adult FHS participants, and that blood cell composition, particularly neutrophil counts, attenuated the association between diet quality and mtDNA-CN.
2,3,7,8-Tetrachlorodibenzo-p-dioxin (TCDD) and per- and polyfluoroalkyl substances (PFAS) are endocrine disrupting chemicals that may cause breast cancer. However, there lacks consistent research on ...the association between TCDD, PFAS exposure, and breast cancer. To this end, a meta-analysis was carried out in this review to explore the relationship between these two endocrine disruptors and breast cancer. Relevant literature was searched from 5 databases: Medline, Scopus, Embase, PubMed, and Web of Science. Odds ratios (OR) with 95% confidence intervals (CIs) were pooled by fixed-effects and random-effects meta-analysis models. A total of 17 publications were finally included for quantitative evaluation. Meta-analysis showed that TCDD (OR = 1.00, 95% CI = 0.89–1.12,
I
2
= 39.3%,
P
= 0.144), PFOA (OR = 1.07, 95% CI = 0.84–1.38,
I
2
= 85.9%,
P
< 0.001), PFOS (OR = 1.01, 95% CI = 0.95–1.08,
I
2
= 65.7%,
P
< 0.001), PFNA (OR = 0.89, 95% CI = 0.67–1.19,
I
2
= 74.4%,
P
< 0.001), and PFHxS (OR = 0.90, 95% CI = 0.72–1.13,
I
2
= 74%,
P
< 0.001) were not significantly correlated with breast cancer. Internal exposure, however, showed a significant positive correlation between TCDD and BC (OR = 2.85, 95% CI = 1.23–6.59,
I
2
= 0.0%,
P
= 0.882). No statistically significant association between TCDD, PFAS exposure, and breast cancer was observed in this meta-analysis.
This article focuses on the development of the mask design knowledge base, which is expected to be applied in a personalized mask design system. To realize the proposed knowledge base, a perceptual ...descriptive space of the mask is first developed for the description of both functional and aesthetic perceptions of a mask. The mask ontology is also developed to form the mask element matrix. Mask design knowledge is expressed as the relationship between the perceptual descriptive space and the mask ontology, which is extracted by a group of experienced designers through a sensory evaluation procedure. This relationship is then simulated by fuzzy logic tools. The proposed knowledge base has been validated that it is reliable. The personalized mask design system can be further developed with the propose mask design knowledge base.
•Inattention has a negative relationship with real-life creativity.•Positive daydreaming is negatively correlated with inattention, while negative daydreaming is positively correlated with ...inattention.•Positive daydreaming mediates the negative relationship between inattention and real-life creativity, while negative daydreaming does not.•Positive daydreaming may contribute to both bottom-up and top-down processes of creative thinking.
For decades, a growing body of literature has suggested that inattention is related to creativity (positively, perhaps), and this relationship is probably mediated by daydreaming or mind-wandering. However, given the heterogeneity of daydreaming and the complexity of creativity, this relationship can be perplexing. The goal of the present study was to explore the mediation roles of types of daydreaming (i.e., positive and negative) and processes of creative thinking (i.e., idea generation and idea selection) simultaneously in the relationship between inattention and real-life creativity by testing a theorized multiple mediation model. Our findings from a sample of 555 undergraduate students showed that: (a) positive daydreaming (i.e., positive-constructive daydreaming), followed by idea generation, mediated the negative relationship between inattention and real-life creativity; and (b) positive daydreaming, followed by the idea selection, also mediated the negative relationship between the inattention and real-life creativity. However, negative daydreaming (i.e., guilty-dysphoric daydreaming) did not play any mediation role in this relationship. We further found that (c) idea selection, as a single mediator, mediated the negative relationship between inattention and real-life creativity. Our results demonstrated the positive relationships between positive daydreaming and both bottom-up and top-down processes of creative thinking. The current study might contribute to a better understanding of the relationship between inattention and creativity and highlight the heterogeneity of daydreaming.
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