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1.
NeuroRehabilitation ; 2024 Apr 13.
Artigo em Inglês | MEDLINE | ID: mdl-38640179

RESUMO

BACKGROUND: The therapeutic effect and mechanism of robot-assisted upper limb training (RT) combined with intermittent theta burst stimulation (iTBS) for stroke patients are unclear. OBJECTIVE: The purpose of this study was to evaluate changes in brain activation after combination therapy and RT alone using functional near-infrared spectroscopy (fNIRS). METHODS: Patients were randomly assigned to two groups (iTBS + RT Group, n = 18, and RT Group, n = 18). Training was conducted five times a week for four weeks. fNIRS was used to measure changes in oxyhemoglobin in both the primary motor cortex (M1) and pre-motor and supplementary motor area (pSMA) during affected limb movement. Fugl-Meyer Assessment-Upper Extremity (FMA-UE) was employed for evaluating the function of upper limbs. RESULTS: Thirty-two patients with subacute stroke completed the study. The cortex of both hemispheres was extensively activated prior to treatment in the RT group. After training, overactivation decreased. The brain activation of the combined treatment group transferred to the affected side after the treatment. There was a notable enhancement in the FMA-UE scores for both groups, with the combined group's progress significantly surpassing that of the RT group. CONCLUSION: RT combined with iTBS can improve the motor function of stroke patients and promote the balance between cerebral hemispheres.

2.
BMC Microbiol ; 24(1): 53, 2024 Feb 10.
Artigo em Inglês | MEDLINE | ID: mdl-38341527

RESUMO

BACKGROUND: Compared with aerial plant tissues (such as leaf, stem, and flower), root-associated microbiomes play an indisputable role in promoting plant health and productivity. We thus explored the similarities and differences between rhizosphere and root endosphere bacterial community in the grafted apple system. RESULTS: Using pot experiments, three microhabitats (bulk soil, rhizosphere and root endosphere) samples were obtained from two-year-old apple trees grafted on the four different rootstocks. We then investigated the bacterial community composition, diversity, and co-occurrence network in three microhabitats using the Illumina sequencing methods. Only 63 amplicon sequence variants (ASVs) out of a total of 24,485 were shared in the rhizosphere and root endosphere of apple grafted on the four different rootstocks (M9T337, Malus hupehensis Rehd., Malus robusta Rehd., and Malus baccata Borkh.). The core microbiome contained 8 phyla and 25 families. From the bulk soil to the rhizosphere to the root endosphere, the members of the phylum and class levels demonstrated a significant enrichment and depletion pattern. Co-occurrence network analysis showed the network complexity of the rhizosphere was higher than the root endosphere. Most of the keystone nodes in both networks were classified as Proteobacteria, Actinobacteriota and Bacteroidetes and were low abundance species. CONCLUSION: The hierarchical filtration pattern existed not only in the assembly of root endosphere bacteria, but also in the core microbiome. Moreover, most of the core ASVs were high-abundance species, while the keystone ASVs of the network were low-abundance species.


Assuntos
Malus , Rizosfera , Humanos , Pré-Escolar , Microbiologia do Solo , Raízes de Plantas/microbiologia , Bactérias/genética , Solo/química
3.
Chem Sci ; 15(4): 1449-1471, 2024 Jan 24.
Artigo em Inglês | MEDLINE | ID: mdl-38274053

RESUMO

The expertise accumulated in deep neural network-based structure prediction has been widely transferred to the field of protein-ligand binding pose prediction, thus leading to the emergence of a variety of deep learning-guided docking models for predicting protein-ligand binding poses without relying on heavy sampling. However, their prediction accuracy and applicability are still far from satisfactory, partially due to the lack of protein-ligand binding complex data. To this end, we create a large-scale complex dataset containing ∼9 M protein-ligand docking complexes for pre-training, and propose CarsiDock, the first deep learning-guided docking approach that leverages pre-training of millions of predicted protein-ligand complexes. CarsiDock contains two main stages, i.e., a deep learning model for the prediction of protein-ligand atomic distance matrices, and a translation, rotation and torsion-guided geometry optimization procedure to reconstruct the matrices into a credible binding pose. The pre-training and multiple innovative architectural designs facilitate the dramatically improved docking accuracy of our approach over the baselines in terms of multiple docking scenarios, thereby contributing to its outstanding early recognition performance in several retrospective virtual screening campaigns. Further explorations demonstrate that CarsiDock can not only guarantee the topological reliability of the binding poses but also successfully reproduce the crucial interactions in crystalized structures, highlighting its superior applicability.

4.
BMC Plant Biol ; 23(1): 306, 2023 Jun 08.
Artigo em Inglês | MEDLINE | ID: mdl-37286968

RESUMO

BACKGROUND: Overaccumulation of chloride (Cl) when plants suffer NaCl causes cell damage and death, and is regulated by Cl- channel protein (CLC). Apple roots are very sensitive to Cl-, but information associated with CLC is limited in apple crop that widely cultivated in the world. RESULTS: We identified 9 CLCs from the apple genome and divided them into two subclasses. Among them, MdCLC-c1 promoter contained the largest number of cis-acting elements associated with NaCl stress, and only the MdCLC-c1, MdCLC-d, and MdCLC-g were predicted that may be Cl- antiporters or channels. Expression analysis of MdCLCs homologs in the roots of Malus hupehensis showed that most of the MhCLCs expression were response to NaCl stress, especially MhCLC-c1 expression was upregulated continuously and rapidly expressed during NaCl treatment. Therefore, we isolated MhCLC-c1 and observed it was a plasma membrane-localized protein. The MhCLC-c1 suppression significantly increased sensitivity, reactive oxygen species content, and cell death of apple calli; while MhCLC-c1 overexpression decreased sensitivity, reactive oxygen species content, and cell death of apple calli and Arabidopsis by inhibiting intracellular Cl- accumulation under NaCl stress. CONCLUSIONS: The study selected and isolated a CLC-c gene MhCLC-c1 from Malus hupehensis based on identification of CLCs gene family in apple, and their homologs MhCLCs expression patterns during NaCl treatments, revealing that MhCLC-c1 alleviates NaCl-induced cell death by inhibiting intracellular Cl- accumulation. Our findings confer the comprehensive and in-depth upstanding of the mechanism that plants resist salt stress, and might also confer genetic improvement of salt tolerance in horticultural crops and the development and utilization of saline-alkali land.


Assuntos
Arabidopsis , Malus , Proteínas de Plantas/genética , Proteínas de Plantas/metabolismo , Malus/metabolismo , Cloretos/metabolismo , Cloreto de Sódio/farmacologia , Cloreto de Sódio/metabolismo , Espécies Reativas de Oxigênio/metabolismo , Canais de Cloreto/genética , Canais de Cloreto/metabolismo , Arabidopsis/genética , Arabidopsis/metabolismo , Morte Celular , Regulação da Expressão Gênica de Plantas , Estresse Fisiológico/genética
5.
Anal Chem ; 95(12): 5393-5401, 2023 Mar 28.
Artigo em Inglês | MEDLINE | ID: mdl-36926883

RESUMO

Structure elucidation of unknown compounds based on nuclear magnetic resonance (NMR) remains a challenging problem in both synthetic organic and natural product chemistry. Library matching has been an efficient method to assist structure elucidation. However, it is limited by the coverage of libraries. In addition, prior knowledge such as molecular fragments is neglected. To solve the problem, we propose a conditional molecular generation net (CMGNet) to allow input of multiple sources of information. CMGNet not only uses 13C NMR spectrum data as input but molecular formulas and fragments of molecules are also employed as input conditions. Our model applies large-scale pretraining for molecular understanding and fine-tuning on two NMR spectral data sets of different granularity levels to accommodate structure elucidation tasks. CMGNet generates structures based on 13C NMR data, molecular formula, and fragment information, with a recovery rate of 94.17% in the top 10 recommendations. In addition, the generative model performed well in the generation of various classes of compounds and in the structural revision task. CMGNet has a deep understanding of molecular connectivities from 13C NMR, molecular formula, and fragments, paving the way for a new paradigm of deep learning-assisted inverse problem-solving.

6.
Plant Physiol Biochem ; 196: 1055-1064, 2023 Mar.
Artigo em Inglês | MEDLINE | ID: mdl-36907013

RESUMO

To determine how potassium nitrate (KNO3) effect apple roots and sulfate assimilation in the presence of wood biochar in soil, KNO3 was applied to the root-zone soil without or with 150-day naturally aged wood biochar (1% w/w) in soil. Soil properties, root architecture, root activity, the accumulation and distribution of sulfur (S), enzyme activity, and gene expression related to sulfate uptake and assimilation in apple trees were analyzed. Results showed that KNO3 and wood biochar application exhibited synergistic effects on improving S accumulation and root growth. Meanwhile, KNO3 application increased the activities of ATPS, APR, SAT, OASTL and upregulated the expression of ATPS, APR, Sultr3;1, Sultr2;1, Sultr3;4, and Sultr3;5 in both roots and leaves, and the positive effects of KNO3 addition on both genes and enzyme activity were enhanced by wood biochar. Wood biochar amendment alone promoted the activities of enzymes described above, upregulated the expression of ATPS, APR, Sultr3;1, Sultr2;1, Sultr3;4, and Sultr4;2 in leaves, and enhanced S distribution in roots. KNO3 addition alone decreased S distribution in roots and increased that in stems. In the presence of wood biochar in soil, KNO3 application decreased S distribution in roots but increased that in both stems and leaves. These results indicated that the wood biochar in soil enhances the effect of KNO3 on S accumulation by promoting root growth and sulfate assimilation in apple trees.


Assuntos
Malus , Poluentes do Solo , Solo , Malus/metabolismo , Madeira/metabolismo , Carvão Vegetal/farmacologia , Enxofre , Sulfatos/metabolismo , Poluentes do Solo/metabolismo
7.
Environ Pollut ; 327: 121520, 2023 Jun 15.
Artigo em Inglês | MEDLINE | ID: mdl-36990339

RESUMO

One of the main sources of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs) in the environment is the sintering of iron ore. Both flue gas recirculation (FGR) and activated carbon (AC), which have the impact of decreasing both PCDD/Fs and conventional pollutants (NOx, SO2, etc.), are significant technologies for the abatement of PCDD/Fs from the sintering exhaust gas. This work involved the first measurement of PCDD/Fs emissions during FGR and a thorough analysis of the impact of PCDD/Fs reduction following the coupling of FGR and AC technologies. According to the measured data, the ratio of PCDFs to PCDDs in the sintered flue gas was 6.8, indicating that during the sintering process, the PCDD/Fs were primarily produced by de novo synthesis. Further investigation revealed that FGR initially removed 60.7% of PCDD/Fs by returning it to the high temperature bed, and AC further removed 95.2% of the remaining PCDD/Fs through physical adsorption. While AC is better at removing PCDFs and can efficiently remove tetra-to octa-chlorinated homologs, FGR is more effective at removing PCDDs and has higher removal efficiency for hexa-to octa-chlorinated PCDD/Fs. Together, they complement each other with a removal rate of 98.1%. The study's findings are instructional for the process design of combining FGR and AC technologies to reduce PCDD/Fs in the sintered flue gas.


Assuntos
Poluentes Atmosféricos , Dibenzofuranos Policlorados , Dibenzodioxinas Policloradas , Poluentes Atmosféricos/análise , Poluentes Atmosféricos/química , Carvão Vegetal , Dibenzofuranos , Dibenzofuranos Policlorados/análise , Dibenzofuranos Policlorados/química , Incineração , Ferro , Dibenzodioxinas Policloradas/análise , Dibenzodioxinas Policloradas/química
8.
Front Plant Sci ; 14: 1131978, 2023.
Artigo em Inglês | MEDLINE | ID: mdl-36968357

RESUMO

Introduction: Multi-walled nanotubes (MWCNTs) consist of multiple rolled layers of graphene. Nitrogen plays an important role in apple growth. The effect of MWCNTs on nitrogen utilization in apple needs to be further investigated. Methods: In this study, the woody plant Malus hupehensis seedlings were used as plant materials, the distribution of MWCNTs in the roots was observed, and the effects of MWCNTs on the accumulation, distribution, and assimilation of nitrate by the seedlings were explored. Results: The results showed that MWCNTs could penetrate the roots of Malus hupehensis seedlings, and the 50, 100, and 200 µg·mL-1 MWCNTs significantly promoted the root growth of seedlings, increased root number, root activity, fresh weight, and nitrate content of seedlings, and also increased nitrate reductase activity, free amino acid, and soluble protein content of roots and leaves. 15N tracer experiments indicated that MWCNTs decreased the distribution ratio of 15N-KNO3 in Malus hupehensis roots but increased its distribution ratio in stems and leaves. MWCNTs improved the utilization ratio of 15N-KNO3 in Malus hupehensis seedlings, with the values being increased by 16.19%, 53.04%, and 86.44% following the 50, 100, and 200 µg·mL-1 MWCNTs, respectively. The RT-qPCR analysis showed that MWCNTs significantly affected the expression of genes (MhNRTs) related to nitrate uptake and transport in roots and leaves, and MhNRT1.4, MhNRT1.7, MhNRT1.8, MhNRT2.1, MhNRT2.5, and MhNRT2.7 were notably up-regulated in response to 200 µg·mL-1 MWCNTs. Raman analysis and transmission electron microscopy images indicated that MWCNTs could enter the root tissue of Malus hupehensis and were distributed between the cell wall and cytoplasmic membrane. Pearson correlation analysis showed that root tip number, root fractal dimension, and root activity were the main factors affecting root uptake and assimilation of nitrate. Conclusions: These findings suggest that MWCNTs promoted root growth by entering the root, stimulated the expression of MhNRTs, and increased NR activity, thereby enhancing the uptake, distribution, and assimilation of nitrate by root, and ultimately improved the utilization of 15N-KNO3 by Malus hupehensis seedlings.

9.
Chem Sci ; 14(6): 1557-1568, 2023 Feb 08.
Artigo em Inglês | MEDLINE | ID: mdl-36794194

RESUMO

Generation of representative conformations for small molecules is a fundamental task in cheminformatics and computer-aided drug discovery, but capturing the complex distribution of conformations that contains multiple low energy minima is still a great challenge. Deep generative modeling, aiming to learn complex data distributions, is a promising approach to tackle the conformation generation problem. Here, inspired by stochastic dynamics and recent advances in generative modeling, we developed SDEGen, a novel conformation generation model based on stochastic differential equations. Compared with existing conformation generation methods, it enjoys the following advantages: (1) high model capacity to capture multimodal conformation distribution, thereby searching for multiple low-energy conformations of a molecule quickly, (2) higher conformation generation efficiency, almost ten times faster than the state-of-the-art score-based model, ConfGF, and (3) a clear physical interpretation to learn how a molecule evolves in a stochastic dynamics system starting from noise and eventually relaxing to the conformation that falls in low energy minima. Extensive experiments demonstrate that SDEGen has surpassed existing methods in different tasks for conformation generation, interatomic distance distribution prediction, and thermodynamic property estimation, showing great potential for real-world applications.

10.
Int J Mol Sci ; 23(23)2022 Nov 27.
Artigo em Inglês | MEDLINE | ID: mdl-36499175

RESUMO

Malus is an economically important plant that is widely cultivated worldwide, but it often encounters saline-alkali stress. The composition of saline-alkali land is a variety of salt and alkali mixed with the formation of alkaline salt. Hydrogen sulfide (H2S) has been reported to have positive effects on plant responses to abiotic stresses. Our previous study showed that H2S pretreatment alleviated the damage caused by alkaline salt stress to Malus hupehensis Rehd. var. pingyiensis Jiang (Pingyi Tiancha, PYTC) roots by regulating Na+/K+ homeostasis and oxidative stress. In this study, transcriptome analysis was used to investigate the overall mechanism through which H2S alleviates alkaline salt stress in PYTC roots. Simultaneously, differentially expressed genes (DEGs) were explored. Transcriptional profiling of the Control-H2S, Control-AS, Control-H2S + AS, and AS-H2S + AS comparison groups identified 1618, 18,652, 16,575, and 4314 DEGs, respectively. Further analysis revealed that H2S could alleviate alkaline salt stress by increasing the energy maintenance capacity and cell wall integrity of M. hupehensis roots and by enhancing the capacity for reactive oxygen species (ROS) metabolism because more upregulated genes involved in ROS metabolism and sulfur-containing compounds were identified in M. hupehensis roots after H2S pretreatment. qRT-PCR analysis of H2S-induced and alkaline salt-response genes showed that these genes were consistent with the RNA-seq analysis results, which indicated that H2S alleviation of alkaline salt stress involves the genes of the cell wall and sulfur-containing compounds in PYTC roots.


Assuntos
Malus , Malus/genética , Compostos de Enxofre/metabolismo , Raízes de Plantas/metabolismo , Estresse Fisiológico/genética , Estresse Salino/genética , Parede Celular/metabolismo , Enxofre/metabolismo , Regulação da Expressão Gênica de Plantas
11.
Basic Clin Androl ; 32(1): 18, 2022 Nov 03.
Artigo em Inglês | MEDLINE | ID: mdl-36324079

RESUMO

BACKGROUND: Sperm cryopreservation is an effective method of fertility preservation for disease-related and social sperm freezing. In total, 662 subjects (range: 15-65 years-of-age; mean: 33.49 ± 8.79 years-of-age) were included in this study to investigate the population characteristics, semen quality, and usage of autologous sperm preservation patients in Beijing. Of these, 351 were cancer patients (53.02%, 31.14 ± 7.32 years-of-age) and 311 were non-cancer patients (46.98%, 36.14 ± 9.54 years-of-age). RESULTS: We found that the number of preservation cases increased steadily from 2015 to 2019; 89.73% of these had a bachelor's degree or above; 54.83%, 41.54%, and 3.63% were single, married, and divorced, respectively. The cases of cancers and oligozoospermia accounted for 71.30% of all patients; therefore, most patients required fertility preservation due to disease. The cancer group had a significantly lower sperm concentration, rate of progressive sperm after the frozen-thawed test, total progressive motility sperm count after the frozen-thawed test, and recovery rate of progressive motile sperm (RRPM) than the non-cancer group (all P < 0.05). Sperm count-related parameters were significantly affected by testicular cancer, while sperm motility-related parameters and RRPM were significantly affected by leukemia. The utilization rate of preserved sperm was 6.34% after 6 to 78 months of follow-up. In terms of fresh or frozen embryo transfer, the clinical pregnancy rate was 56.76% or 50.00%, and the live birth rate was 24.32% or 21.43%, respectively. CONCLUSION: The need for autologous sperm preservation was dominated by patients with diseases, followed by the need for social sperm freezing. Tumors had a major negative impact on semen quality, and the usage rates of stored semen were at lower level compared to the number of sperm cryopreservation. Medical staff and patients should pay attention to both cognition-action consistency and cost-effectiveness in fertility preservation.


RéSUMé: CONTEXTE: La cryoconservation des spermatozoïdes est une méthode efficace de préservation de la fertilité pour la congélation des spermatozoïdes liée à des causes médicales et aux demandes sociétales. Au total, 662 hommes (entre 15 et 65 ans; moyenne: 33,5 ± 8,8 ans) ont été inclus dans cette étude pour évaluer les caractéristiques de la population, la qualité du sperme et l'utilisation de la préservation autologue de spermatozoïdes réalisée par des patients à Beijing. Parmi ceux-ci, 351 étaient des patients atteints de cancer (53%; 31,1 ± 7,3 ans) et 311 des patients non atteints de cancer (47%; 36,1 ± 9,5 ans). RéSULTATS: Nous avons constaté que le nombre de cas de conservation a augmenté régulièrement de 2015 à 2019; 89,7% d'entre eux avaient un baccalauréat ou plus; 54,8%, 41,5% et 3,6% étaient respectivement célibataires, mariés, ou divorcés. Les cas de cancer et ceux d'oligozoospermie représentaient 71,3% de tous les patients; par conséquent, la plupart des patients avaient besoin d'une préservation de la fertilité pour raison de maladie. Le groupe des hommes atteints de cancer avait significativement une plus faible concentration de spermatozoïdes, un plus faible taux de spermatozoïdes progressifs après le test de congelation-décongelation, un plus faible nombre total de spermatozoïdes de motilité progressive après le test de congelation-décongelation, et un plus faible taux de récupération de spermatozoïdes mobiles progressifs (TRMP) que le groupe de patients non atteints de cancer (tous p < 0,05). Les paramètres liés au nombre de spermatozoïdes ont été significativement affectés par le cancer du testicule, tandis que les paramètres liés à la mobilité des spermatozoïdes et le taux de récupération de spermatozoïdes mobiles progressifs ont été significativement affectés par la leucémie. Le taux d'utilisation des spermatozoïdes conservés était de 6,3% après 6 à 78 mois de suivi. En ce qui concerne le transfert d'embryons frais et congelés, le taux de grossesse clinique était respectivement de 56,8% et 50,0%, et le taux de naissances vivantes respectivement de 24,3% et 21,4%. CONCLUSIONS: Le besoin de conservation autologue des spermatozoïdes était dominé par les patients atteints de maladies, suivi par le besoin social de congélation des spermatozoïdes. Les tumeurs ont eu un impact négatif majeur sur la qualité du sperme, et le taux d'utilisation des spermatozoïdes stockés était à un niveau inférieur à celui du nombre de cryoconservation des spermatozoïdes. Le personnel médical et les patients doivent prêter attention à la fois à la cohérence cognition-action et à la rentabilité de la préservation de la fertilité.

12.
PLoS One ; 17(8): e0273383, 2022.
Artigo em Inglês | MEDLINE | ID: mdl-35984833

RESUMO

Neonatal necrotizing enterocolitis (NEC) occurs worldwide and is a major source of neonatal morbidity and mortality. Researchers have developed many methods for predicting NEC diagnosis and prognosis. However, most people use statistical methods to select features, which may ignore the correlation between features. In addition, because they consider a small dimension of characteristics, they neglect some laboratory parameters such as white blood cell count, lymphocyte percentage, and mean platelet volume, which could be potentially influential factors affecting the diagnosis and prognosis of NEC. To address these issues, we include more perinatal, clinical, and laboratory information, including anemia-red blood cell transfusion and feeding strategies, and propose a ridge regression and Q-learning strategy based bee swarm optimization (RQBSO) metaheuristic algorithm for predicting NEC diagnosis and prognosis. Finally, a linear support vector machine (linear SVM), which specializes in classifying high-dimensional features, is used as a classifier. In the NEC diagnostic prediction experiment, the area under the receiver operating characteristic curve (AUROC) of dataset 1 (feeding intolerance + NEC) reaches 94.23%. In the NEC prognostic prediction experiment, the AUROC of dataset 2 (medical NEC + surgical NEC) reaches 91.88%. Additionally, the classification accuracy of the RQBSO algorithm on the NEC dataset is higher than the other feature selection algorithms. Thus, the proposed approach has the potential to identify predictors that contribute to the diagnosis of NEC and stratification of disease severity in a clinical setting.


Assuntos
Enterocolite Necrosante , Doenças do Recém-Nascido , Animais , Área Sob a Curva , Humanos , Recém-Nascido , Recém-Nascido Prematuro , Prognóstico , Curva ROC
13.
Plant Physiol Biochem ; 186: 197-206, 2022 Sep 01.
Artigo em Inglês | MEDLINE | ID: mdl-35868109

RESUMO

To improve the utilization of nitrogen fertilizer and orchard waste, the apple branches were separated and pyrolyzed into carbonized wood and carbonized bark, and then applied to root-zone soil of potted Malus hupehensis. The physiological characteristics of leaves and roots were detected, and the absorption, utilization, and distribution of 15NH4NO3 and NH415NO3 in plants were analyzed using the 15N isotope tracer technique. The results indicated that the net photosynthetic rate and water use efficiency of leaves, the root growth, and the activity of nitrate reductase and glutamine synthetase were greatest increased by 1.0% (w:w) carbonized bark and carbonized wood, and the effect of carbonized bark was more effective. The carbonized bark more effectively increased nitrogen derived from fertilizer (Ndff) value in all organs, the distribution of 15N in roots, and utilization of the 15NH4NO3 and NH415NO3 of Malus hupehensis compared with carbonized wood at the same application ratio, and 1.0% ratio performed better than other ratios in these terms. The Malus hupehensis treated with carbonized bark had the highest utilization ratio of 15NH4NO3 (10.54%) when the application ratio was 1.0%, and the corresponding parameter of NH415NO3 was 12.98%. The soil immobilization capacity of 15N was improved, and carbonized bark resulted in the greatest decrease in the loss ratios of 15NH4NO3 and NH415NO3 under 1.0% ratio, which decreased by 27.33% and 30.08%, respectively. For reducing nitrogen loss and improving nitrogen utilization, carbonized bark was more effective than carbonized wood, mainly because bark contained more cellulose and less lignin than wood.


Assuntos
Compostos de Amônio , Malus , Fertilizantes/análise , Nitratos/análise , Nitratos/farmacologia , Nitrogênio , Solo
14.
Anal Chem ; 93(50): 16947-16955, 2021 12 21.
Artigo em Inglês | MEDLINE | ID: mdl-34841854

RESUMO

Library matching using carbon-13 nuclear magnetic resonance (13C NMR) spectra has been a popular method adopted in compound identification systems. However, the usability of existing approaches has been restricted as enlarging a library containing both a chemical structure and spectrum is a costly and time-consuming process. Therefore, we propose a fundamentally different, novel approach to match 13C NMR spectra directly against a molecular structure library. We develop a cross-modal retrieval between spectrum and structure (CReSS) system using deep contrastive learning, which allows us to search a molecular structure library using the 13C NMR spectrum of a compound. In the test of searching 41,494 13C NMR spectra against a reference structure library containing 10.4 million compounds, CReSS reached a recall@10 accuracy of 91.64% and a processing speed of 0.114 s per query spectrum. When further incorporating a filter with a molecular weight tolerance of 5 Da, CReSS achieved a new remarkable recall@10 of 98.39%. Furthermore, CReSS has potential in detecting scaffolds of novel structures and demonstrates great performance for the task of structural revision. CReSS is built and developed to bridge the gap between 13C NMR spectra and structures and could be generally applicable in compound identification.


Assuntos
Espectroscopia de Ressonância Magnética
15.
Front Plant Sci ; 12: 748242, 2021.
Artigo em Inglês | MEDLINE | ID: mdl-34707631

RESUMO

Sulfur is an essential nutrient for plant growth and development. Sulfate transporters (Sultrs) are critical for sulfate ( SO 4 2 - ) uptake from the soil by the roots in higher plants. However, knowledge about Sultrs in apples (Malus domestica) is scarce. Here, nine putative MdSultrs were identified and classified into two groups according to the their phylogenetic relationships, gene structures, and conserved motifs. Various cis-regulatory elements related to abiotic stress and plant hormone responsiveness were found in the promoter regions of MdSultrs. These MdSultrs exhibited tissue-specific expression patterns and responded to low sulfur (S), abscisic acid (ABA), indole-3-acetic acid (IAA), and methyl jasmonate (MeJA), wherein MdSultr3;1a was especially expressed in the roots and induced by low S. The uptake of SO 4 2 - in cultivated apples depends on the roots of its rootstock, and MhSultr3;1a was isolated from Malus hupehensis roots used as a rootstock. MhSultr3;1a shared 99.85% homology with MdSultr3;1a and localized on the plasma membrane and nucleus membrane. Further function characterization revealed that MhSultr3;1a complemented an SO 4 2 - transport-deficient yeast mutant and improved the growth of yeast and apple calli under low S conditions. The MhSultr3;1a-overexpressing apple calli had a higher fresh weight compared with the wild type (WT) under a low-S treatment because of the increased SO 4 2 - and cysteine (Cys) content. These results demonstrate that MhSultr3;1a may increase the content of SO 4 2 - and Cys to meet the demands of S-containing compounds and improve their growth under S-limiting conditions.

16.
Environ Sci Technol ; 55(10): 6965-6974, 2021 05 18.
Artigo em Inglês | MEDLINE | ID: mdl-33554595

RESUMO

ZnS is a promising sorbent in recovering Hg0 from industrial flue gas due to its excellent Hg0 adsorption capacity. However, the internal structure-activity relationship still needs to be further clarified. In this work, ZnS sorbents with different structures were synthesized with the hydrothermal method by tuning the temperature. The samples had significant differences in the crystallinity, morphology, particle size, and sulfur (S) active sites. The results indicated that Hg0 removal performance was determined by the specific surface area and S active sites. ZnS synthesized at low temperatures (80-ZnS and 120-ZnS) had a larger surface area, while the S sites on the high-temperature-synthesized sample (160-ZnS) were more active for Hg0 adsorption. The 160-ZnS sample exhibited a much higher Hg0 adsorption amount per unit surface area. Further characterization revealed that S22- and Sx were the main active sites for Hg0 adsorption. Sx existed in the form of long-chain polysulfur (L-Sx) on 80-ZnS and 120-ZnS, while it exhibited in the form of short-chain polysulfur (S-Sx) on 160-ZnS. L-Sx had negligible adsorption ability, while S-Sx had a high affinity for Hg0. Hg0 can react with S22- and S-Sx, forming α-HgS and ß-HgS, respectively. The new insight in this work can provide theoretical guidance for the design and structure optimization of ZnS, facilitating its practical industrial application.


Assuntos
Mercúrio , Nanoestruturas , Adsorção , Sulfetos , Compostos de Zinco
17.
Environ Technol ; 42(1): 160-169, 2021 Jan.
Artigo em Inglês | MEDLINE | ID: mdl-31928335

RESUMO

Developing efficient sorbents with rapid kinetics is the main challenge encountered for Hg0 capture from coal combustion flue gas in a sorbent injection scenario. Binary mineral sulfide-based materials combining copper sulfide (CuS) and zinc sulfide (ZnS) to exert their capabilities for Hg0 capture at the low- and high-temperature was for the first time reported for Hg0 removal to realize a wide temperature range sorbents. When the molar ratio between CuS and ZnS was 10%, the as-synthesized 10Cu-Zn nanocomposite exhibited excellent Hg0 uptake rate at 150°C that could degrade 40 µg/m3 of Hg0 to undetectable level at the end of a 60-s experiment with the dosage of only 1 mg. This Hg0 uptake rate is folds higher compared to that when bare CuS or ZnS was adopted alone at this specific temperature. The typical flue gas atmospheres had negligible effect on Hg0 removal over 10Cu-Zn in a short contact time, which further suggests that the binary sorbents were proper to be injected before the electrostatic precipitator system. Moreover, it is found that, by adjusting the ratio between CuS and ZnS, it is potential to develop binary sorbent suiting any temperature conditions that may achieve an exceedingly high Hg0 capture performance. Thus, this work not only justified the candidature of 10Cu-Zn as a promising alternative to traditional activated carbon for Hg0 capture from coal combustion flue gas but also guided the future development of multi-component mineral sulfide-based sorbents for Hg0 pollution remediation from various industrial flue gases.


Assuntos
Poluentes Atmosféricos , Mercúrio , Adsorção , Carvão Mineral , Mercúrio/análise , Minerais , Centrais Elétricas , Sulfetos , Temperatura
18.
J Clin Lab Anal ; 35(2): e23622, 2021 Feb.
Artigo em Inglês | MEDLINE | ID: mdl-33118214

RESUMO

BACKGROUND: Melanoma, a relatively common malignancy, has become one of the tumors with the fastest rising incidence in recent years. The purpose of this study was to investigate the effect of Microglial Annexin A3 (ANXA3) on melanoma. METHODS: Serum samples were obtained from 20 patients with melanoma or 20 healthy controls. Kaplan-Meier survival analysis was performed. Transcriptome were used to analyze the correlation between ANXA3 expression and overall survival in patients with melanoma. Human melanoma cell lines WM-115 cells were transfected with ANXA3, si-ANXA3, ANXA3 + si-hypoxia inducible factor-1α (HIF-1α), si-ANXA3 + HIF-1α, and negative plasmids. Cell proliferation assay, cell invasion assay, and wound healing assay were performed on WM-115 cells. Lactate dehydrogenase (LDH) and caspase-3/9 activities were detected by commercial kits. Western blot and RT-PCR were used to detect the protein and mRNA expression of relation factors. RESULTS: ANXA3 expression was up-regulated in patients with melanoma in comparison with healthy controls. Over-expression of ANXA3 promoted cell growth and migration, and reduced cytotoxicity of WM-115 cells. Overall survival (OS) and disease-free survival (DFS) of patients with high ANXA3 expression were both lower than those of patients with low ANXA3 expression. Down-regulation of ANXA3 reduced cell growth and migration, and promoted cytotoxicity of WM-115 cells. ANXA3 induced vascular endothelial growth factor (VEGF) signaling pathway by activation of HIF-1α. CONCLUSION: In conclusion, our results indicated that ANXA3 promoted cell growth and migration of melanoma via activation of HIF-1α/VEGF signaling pathway.


Assuntos
Anexina A3/metabolismo , Subunidade alfa do Fator 1 Induzível por Hipóxia/metabolismo , Melanoma/metabolismo , Melanoma/patologia , Neoplasias Cutâneas/metabolismo , Neoplasias Cutâneas/patologia , Fator A de Crescimento do Endotélio Vascular/metabolismo , Anexina A3/sangue , Anexina A3/genética , Estudos de Casos e Controles , Linhagem Celular Tumoral , Movimento Celular , Humanos , Melanoma/mortalidade , Neoplasias Cutâneas/mortalidade
19.
Front Plant Sci ; 11: 957, 2020.
Artigo em Inglês | MEDLINE | ID: mdl-32733509

RESUMO

Excessive cadmium (Cd) damages plants by causing cell death. The present study discusses the function of natural resistance-associated macrophage protein (NRAMP) on cell death caused by Cd in Malus hupehensis. MhNRAMP1 was isolated from M. hupehensis roots, and its protein was located in the cell membrane as a transmembrane protein characterized by hydrophobicity. MhNRAMP1 expression in the roots was induced by Cd stress and calcium (Ca) deficiency. MhNRAMP1 overexpression increased Cd concentration in yeasts and enhanced their sensitivity to Cd. Phenotypic comparisons of plants under Cd stress revealed that the growth of transgenic tobacco and apple calli overexpressing MhNRAMP1 was worse than that of the wild type (WT). The Cd2+ influx of transgenic tobacco roots and apple calli was higher, and the recovery time of the Cd2+ influx to a stable state in transgenic apple calli was longer than that of the WT. Cd accumulation and the percentage of apoptotic cells in transgenic lines were higher. Correspondingly, the caspase-1-like and vacuolar processing enzyme (VPE) activities and MdVPEγ expression were higher in transgenic apple calli, but the expression levels of genes that inhibit cell death were lower than those in the WT under Cd stress. Moreover, the Cd translocation from the roots to leaves was increased after MhNRAMP1 overexpression, but the Cd translocation from the leaves to seeds was not affected. These results suggest that MhNRMAP1 exacerbated Cd-induced cell death, which was accomplished by mediating Cd2+ uptake and accumulation, as well as stimulating VPE.

20.
Comput Methods Biomech Biomed Engin ; 23(12): 894-905, 2020 Sep.
Artigo em Inglês | MEDLINE | ID: mdl-32519914

RESUMO

Stenosis in the bifurcated coronary artery has attracted wide attention among the researchers. Many investigations have been carried out by means of Computational Fluid Dynamics (CFD) to better understand the physical mechanism inside the stenotic bifurcated artery. However, the main focus of the existing publications is limited to the variation of hemodynamic parameters affected by the stenosis and bifurcation structure. The present study aims to make further evaluations of stenosis development and diagnostic lesion assessments based on the critical values of hemodynamic and practical diagnostic parameters. The bifurcated coronary artery with initial stenosis source has been studied in 2 D unsteady model. Different locations of initial stenosis source have been found to greatly affect the orientation of the further stenosis development. In addition, different stenosis severities (diameter stenosis: 30%, 50% and 70%), different stenosis lengths (3 mm, 6 mm and 9 mm) and different pulse rates (75 bpm, 100 bpm and 120 bpm) as controlling parameters have been investigated.


Assuntos
Estenose Coronária/diagnóstico , Estenose Coronária/fisiopatologia , Vasos Coronários/fisiopatologia , Análise Numérica Assistida por Computador , Velocidade do Fluxo Sanguíneo , Simulação por Computador , Hemodinâmica , Humanos , Hidrodinâmica , Modelos Cardiovasculares , Estresse Mecânico
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