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1.
Water Res ; 265: 122266, 2024 Aug 14.
Artigo em Inglês | MEDLINE | ID: mdl-39159507

RESUMO

Urban rivers are recognized as significant sources of methane (CH4) and carbon dioxide (CO2) emissions. Despite this, the influence of land use and urbanization on carbon emissions across rural-urban rivers at the watershed scale has been insufficiently explored. This study utilized in-situ surveys of the Liao River in northern China to investigate the spatial and temporal variations of CH4 and CO2 emissions and their relationship with urbanization and its potential controlling factors. The findings revealed that CH4 emissions peaked in fall, whereas CO2 emissions were highest in summer. The average fluxes of CH4 and CO2 at the water-gas interface were 1387.22 ± 2474.98 µmol·m-2·d-1 and 52.78 ± 54.44 mmol·m-2·d-1, respectively. Water quality parameters accounted for 80.49 % of the total variation in CH4 and CO2 concentrations and fluxes. Structural equation modeling indicated that TN, TP, DTC, and conductivity had direct effects on riverine CH4 and CO2 emissions, with standardized direct effects of 0.50 and 0.49, respectively. Nutrient input emerged as the primary driver, increasing CH4 and CO2 concentrations and fluxes, particularly in urban-adjacent river sections likely receiving higher nutrient loads. This study underscores that land use and urbanization indirectly influence riverine CH4 and CO2 emissions by modifying nutrient inputs. Effective land use management and nutrient input control are recommended strategies to mitigate riverine CH4 and CO2 emissions.

2.
Heliyon ; 10(14): e34523, 2024 Jul 30.
Artigo em Inglês | MEDLINE | ID: mdl-39114046

RESUMO

The significance of USP11 as a critical regulator in cancer has garnered substantial attention, primarily due to its catalytic activity as a deubiquitinating enzyme. Nonetheless, a thorough evaluation of USP11 across various cancer types in pan-cancer studies remains absent. Our analysis integrates data from a variety of sources, including five immunotherapy cohorts, thirty-three cohorts from The Cancer Genome Atlas (TCGA), and sixteen cohorts from the Gene Expression Omnibus (GEO), two of which involve single-cell transcriptomic data. Our findings indicate that aberrant USP11 expression is predictive of survival outcomes across various cancer types. The highest frequency of genomic alterations was observed in uterine corpus endometrial carcinoma (UCEC), with single-cell transcriptome analysis revealing significantly higher USP11 expression in plasmacytoid dendritic cells and mast cells. Notably, USP11 expression was associated with the infiltration levels of CD8+ T cells and natural killer (NK) activated cells. Additionally, in the skin cutaneous melanoma (SKCM) phs000452 cohort, patients with higher USP11 mRNA levels during immunotherapy experienced a significantly shorter median progression-free survival. USP11 emerges as a promising molecular biomarker with significant potential for predicting patient prognosis and immunoreactivity across various cancer types.

3.
PeerJ Comput Sci ; 10: e2064, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-39145246

RESUMO

Background: Medical imaging datasets frequently encounter a data imbalance issue, where the majority of pixels correspond to healthy regions, and the minority belong to affected regions. This uneven distribution of pixels exacerbates the challenges associated with computer-aided diagnosis. The networks trained with imbalanced data tends to exhibit bias toward majority classes, often demonstrate high precision but low sensitivity. Method: We have designed a new network based on adversarial learning namely conditional contrastive generative adversarial network (CCGAN) to tackle the problem of class imbalancing in a highly imbalancing MRI dataset. The proposed model has three new components: (1) class-specific attention, (2) region rebalancing module (RRM) and supervised contrastive-based learning network (SCoLN). The class-specific attention focuses on more discriminative areas of the input representation, capturing more relevant features. The RRM promotes a more balanced distribution of features across various regions of the input representation, ensuring a more equitable segmentation process. The generator of the CCGAN learns pixel-level segmentation by receiving feedback from the SCoLN based on the true negative and true positive maps. This process ensures that final semantic segmentation not only addresses imbalanced data issues but also enhances classification accuracy. Results: The proposed model has shown state-of-art-performance on five highly imbalance medical image segmentation datasets. Therefore, the suggested model holds significant potential for application in medical diagnosis, in cases characterized by highly imbalanced data distributions. The CCGAN achieved the highest scores in terms of dice similarity coefficient (DSC) on various datasets: 0.965 ± 0.012 for BUS2017, 0.896 ± 0.091 for DDTI, 0.786 ± 0.046 for LiTS MICCAI 2017, 0.712 ± 1.5 for the ATLAS dataset, and 0.877 ± 1.2 for the BRATS 2015 dataset. DeepLab-V3 follows closely, securing the second-best position with DSC scores of 0.948 ± 0.010 for BUS2017, 0.895 ± 0.014 for DDTI, 0.763 ± 0.044 for LiTS MICCAI 2017, 0.696 ± 1.1 for the ATLAS dataset, and 0.846 ± 1.4 for the BRATS 2015 dataset.

4.
Heliyon ; 10(15): e35088, 2024 Aug 15.
Artigo em Inglês | MEDLINE | ID: mdl-39170162

RESUMO

Luteal phase defect (LPD) is a common female reproductive endocrine defect,which is associated not only with certain diseases but also with the menstrual cycle and fertility in women. With the development of assisted reproductive technology (ART) in recent years, the incidence of luteal phase defect is high among patients using assisted reproductive technology. The aim of this study was to evaluate worldwide research on luteal phase defects using bibliometric analysis. A total of 631 documents related to the study of luteal phase defect were identified over the last 52 years. The current status and trend of globalization can be comprehended by analyzing the annual number of publications, institutions, authors, countries and regions of corresponding authors, journals, influential luteal phase defect publications (which were highly cited), highly cited references in luteal phase defect publications (cocitation analysis) and keywords. The study results provide a comprehensive overview of the development of scientific literature and are of great significance for the future development of the field,especially infertility and early pregnancy loss.

5.
New Phytol ; 2024 Aug 14.
Artigo em Inglês | MEDLINE | ID: mdl-39140980

RESUMO

Climate and edaphic properties drive the biogeographic distribution of dominant soil microbial phylotypes in terrestrial ecosystems. However, the impact of plant species and their root nutritional traits on microbial distribution in coastal wetlands remains unclear. Here, we investigated the nutritional traits of 100 halophyte root samples and the bacterial communities in the corresponding soil samples from coastal wetlands across eastern China. This study spans 22° of latitude, covering over 2500 km from north to south. We found that 1% of soil bacterial phylotypes accounted for nearly 30% of the soil bacterial community abundance, suggesting that a few bacterial phylotypes dominated the coastal wetlands. These dominated phylotypes could be grouped into three ecological clusters as per their preference over climatic (temperature and precipitation), edaphic (soil carbon and nitrogen), and plant factors (halophyte vegetation, root carbon, and nitrogen). We further provide novel evidence that plant root nutritional traits, especially root C and N, can strongly influence the distribution of these ecological clusters. Taken together, our study provides solid evidence of revealing the dominance of specific bacterial phylotypes and the complex interactions with their environment, highlighting the importance of plant root nutritional traits on biogeographic distribution of soil microbiome in coastal wetland ecosystems.

6.
Chem Sci ; 2024 Jul 31.
Artigo em Inglês | MEDLINE | ID: mdl-39176245

RESUMO

Quantum chemical calculations are reported for the complexes of alkaline earth metals AeOLi2 (Ae = Be-Ba) at the BP86-D3(BJ)/def2-QZVPP and CCSD(T)/def2-QZVPPQZVPP levels. The nature of the Ae-OLi2 bond has been analyzed with a variety of methods. The AeOLi2 molecules exhibit an unprecedented σ donor bond Ae→OLi2 where the (n)s2 lone-pair electrons of the Ae atom are donated to vacant O-Li2 antibonding orbitals having the largest coefficient at lithium. This is a covalent bond where the accumulation of the associated electronic charge is located at two positions above and below the Ae-OLi2 axis. The bifurcated component of orbital interactions is structurally related to the recently proposed collective bonding model, but exhibits a completely different type of bonding. The most stable isomer of AeOLi2 has a C 2v geometry and a singlet (1A1) electronic ground state. The bond dissociation energy (BDE) of the Ae-OLi2 bonds exhibits a zig-zag trend from BeOLi2 to BaOLi2, with BeOLi2 having the largest BDE (D e = 73.0 kcal mol-1) and MgOLi2 possessing the lowest BDE (D e = 42.3 kcal mol-1) at the CCSD(T) level. The calculation of the atomic partial charges by the Hirshfeld and Voronoi methods suggests that Be and Mg carry small negative charges in the lighter molecules whereas the heavier atoms Ca-Ba have small positive charges. In contrast, the NBO and QTAIM methods give positive charges for all Ae atoms that are larger for Ca-Ba than that calculated by the Hirshfeld and Voronoi approaches. The molecules AeOLi2 have large dipole moments where the negative end is at the Ae atom with the polarity Ae→OLi2. The largest dipole moments are predicted for the lighter species BeOLi2 and MgOLi2 and the smallest value is calculated for BaOLi2. The calculation of the vibrational spectra shows a significant red-shift toward lower wave numbers for the Ae-OLi2 stretching mode in comparison to diatomic AeO. Besides the Ae→OLi2 σ-donor bonds there are also three dative bonds due to Ae←OLi2 backdonation which consist of one σ bond and two π bonds. The appearance of strong Ae→OLi2 σ donation leads to quadruple bonds AeOLi2 in all systems AeOLi2, even for the lightest species with Ae = Be, Mg. The valence orbitals of Ca, Sr, and Ba, which are involved in the dative interactions, are the (n)s and (n-1)d AOs whereas Be and Mg use their (n)s and (n)p AOs. The EDA-NOCV results are supported by the AdNDP calculations which give four 2c-2e bonding orbitals. Three bonding orbitals have occupation numbers ∼2. One σ orbital has smaller occupation numbers between 1.32 and 1.73 due to the delocalization to the lithium atoms. The analysis of the electronic structure with the ELF method suggests multicenter bonds with mainly trisynaptic and tetrasynaptic basins, which also support the results of the EDA-NOCV calculations.

7.
Inorg Chem ; 63(30): 13938-13947, 2024 Jul 29.
Artigo em Inglês | MEDLINE | ID: mdl-38996364

RESUMO

The recent report of planar tetracoordinate hydrogen (ptH) in In4H+ is very intriguing in planar hypercoordinate chemistry. Our high-level CCSD(T) calculations revealed that the proposed D4h-symmetric ptH In4H+ is a first-order saddle point with an imaginary frequency in the out-of-plane mode of the hydrogen atom. In fact, at the CCSD(T)/aug-cc-pV5Z/aug-cc-pV5Z-PP level, the C4v isomer, with the H atom located 0.70 Å above the In4 plane, is 0.5 kcal/mol more stable than the D4h isomer. However, given the small perturbation from planarity and essentially barrierless C4v ↔ D4h ↔ C4v transition, the vibrationally averaged structure can still be considered as a planar. Extending our exploration to the InnTl4-nH+ (n = 0-3) systems, we found all these ptH structures, except for In2Tl2H+, to be the putative global minimum. The single σ-delocalized interaction between the central hydrogen atom and InnTl4-n ligand rings proves pivotal in establishing planarity and aromaticity and conferring substantial stability upon these rule-breaking ptH species.

8.
Ecol Appl ; : e3010, 2024 Jul 08.
Artigo em Inglês | MEDLINE | ID: mdl-38978282

RESUMO

Since 2014, highly pathogenic avian influenza (HPAI) H5 viruses of clade 2.3.4.4 have been dominating the outbreaks across Europe, causing massive deaths among poultry and wild birds. However, the factors shaping these broad-scale outbreak patterns, especially those related to waterbird community composition, remain unclear. In particular, we do not know whether these risk factors differ from those of other H5 clades. Addressing this knowledge gap is important for predicting and preventing future HPAI outbreaks. Using extensive waterbird survey datasets from about 6883 sites, we here explored the effect of waterbird community composition on HPAI H5Nx (clade 2.3.4.4) spatial patterns in the 2016/2017 and 2020/2021 epidemics in Europe, and compared it with the 2005/2006 HPAI H5N1 (clade 2.2) epidemic. We showed that HPAI H5 occurrences in wild birds in the three epidemics were strongly associated with very similar waterbird community attributes, which suggested that, in nature, similar interspecific transmission processes operate between the HPAI H5 subtypes or clades. Importantly, community phylogenetic diversity consistently showed a negative association with H5 occurrence in all three epidemics, suggesting a dilution effect of phylogenetic diversity. In contrast, waterbird community variables showed much weaker associations with HPAI H5Nx occurrence in poultry. Our results demonstrate that models based on previous epidemics can predict future HPAI H5 patterns in wild birds, implying that it is important to include waterbird community factors in future HPAI studies to predict outbreaks and improve surveillance activities.

9.
J Phys Chem A ; 128(24): 4806-4813, 2024 Jun 20.
Artigo em Inglês | MEDLINE | ID: mdl-38839423

RESUMO

Recently, Guha and co-workers (Sarmah, K.; Kalita, A.; Purkayastha, S.; Guha, A. K. Pushing The Extreme of Multicentre Bonding: Planar Pentacoordinate Hydride. Angew. Chem. Int. Ed. 2024, e202318741) reported a highly intriguing bonding motif: planar pentacoordinate hydrogen (ppH) in Li5H6-, featuring C2v symmetry in the singlet state with two distinct H-Li (center-ring) bond distances. We herein revisited the potential energy surface of Li5H6- by using a target-oriented genetic algorithm. Our investigation revealed that the lowest-energy structure of Li5H6- exhibits a ppH configuration with very high D5h symmetry and a 1A1' electronic state. We did not find any electronic effect like Jahn-Teller distortion that could be responsible for lowering its symmetry. Moreover, our calculations demonstrated significant differences in the relative energies of other low-lying isomers. An energetically very competitive planar tetracoordinate hydrogen (ptH) isomer is also located, but it corresponds to a very shallow minimum on the potential energy surface depending on the used level of theory. Chemical bonding analyses, including AdNDP and EDA-NOCV, uncover that the optimal Lewis structure for Li5H6- involves H- ions stabilized by the Li5H5 crown. Surprisingly, despite the dominance of electrostatic interactions, the contribution from covalent bonding is also significant between ppH and the Li5H5 moiety, derived from H-(1s) → Li5H5 σ donation. Magnetically induced current density analysis revealed that due to minimal orbital overlap and the highly polar nature of the H-Li covalent interaction, the ppH exhibits local diatropic ring currents around the H centers, which fails to result in a global aromatic ring current. The coordination of Li5H6- with Lewis acids, BH3 and BMe3, instantly converts the ppH configuration to (quasi) ptH. These Lewis acid-bound ptH complexes show high electronic stability and high thermochemical stability against dissociation and, therefore, will be ideal candidates for the experimental realization.

10.
J Am Chem Soc ; 2024 Jun 06.
Artigo em Inglês | MEDLINE | ID: mdl-38843775

RESUMO

The quest for planar hypercoordinate atoms (phA) beyond six has predominantly focused on transition metals, with dodecacoordination being the highest reported thus far. Extending this bonding scenario to main-group elements, which typically lack d orbitals despite their larger atomic radius, has posed significant challenges. Intrigued by the potentiality of covalent bonding formation using the d orbitals of the heavier alkaline-earth metals (Ae = Ca, Sr, Ba), the so-called "honorary transition metals", we aim to push the boundaries of planar hypercoordination. By including rings formed by 12-15 atoms of boron-carbon and Ae centers, we propose a design scheme of 180 candidates with a phA. Further systematic screening, structural examination, and stability assessments identified 10 potential clusters with a planar hypercoordinate alkaline-earth metal (phAe) as the lowest-energy form. These unconventional structures embody planar dodeca-, trideca-, tetradeca-, and pentadecacoordinate atoms. Chemical bonding analyses reveal the important role of Ae d orbitals in facilitating covalent interactions between the central Ae atom and the surrounding boron-carbon rings, thereby establishing a new record for coordination numbers in the two-dimensional realm.

11.
J Vis Exp ; (207)2024 May 17.
Artigo em Inglês | MEDLINE | ID: mdl-38829112

RESUMO

The construction of gene expression vectors is an important component of laboratory work in experimental biology. With technical advancements like Gibson Assembly, vector construction becomes relatively simple and efficient. However, when the full-length genome of Porcine Reproductive and Respiratory Syndrome Virus (PRRSV) cannot be easily amplified by a single polymerase chain reaction (PCR) from cDNA, or it is difficult to acquire a full-length gene expression vector by homologous recombination of multiple inserts in vitro, the current Gibson Assembly technique fails to achieve this goal. Consequently, we aimed to divide the PRRSV genome into several fragments and introduce appropriate restriction sites into the reverse primer for obtaining PCR-amplified fragments. After joining the previous DNA fragment into the vector by homologous recombination technology, the new vector acquired the restriction enzyme cleavage site. Thus, we can linearize the vector by using the newly added enzyme cleavage site and introduce the next DNA fragment downstream of the upstream DNA fragment. The introduced restriction enzyme cleavage site at the 3' end of the upstream DNA fragment will be eliminated, and a new cleavage site will be introduced into the 3' end of the downstream DNA fragment. In this way, we can join DNA fragments to the vector one by one. This method is applicable to successfully construct the PRRSV expression vector and is an effective method for assembling a large number of fragments into the expression vector.


Assuntos
Clonagem Molecular , Vetores Genéticos , Vírus da Síndrome Respiratória e Reprodutiva Suína , Vírus da Síndrome Respiratória e Reprodutiva Suína/genética , Vetores Genéticos/genética , Clonagem Molecular/métodos , Animais , Reação em Cadeia da Polimerase/métodos , Suínos , Genoma Viral/genética
12.
J Chem Phys ; 160(18)2024 May 14.
Artigo em Inglês | MEDLINE | ID: mdl-38738611

RESUMO

We perform detailed potential energy surface explorations of BeM(CO)3- (M = Co, Rh, Ir) and BeM(CO)3 (M = Ni, Pd, Pt) using both single-reference and multireference-based methods. The present results at the CASPT2(12,12)/def2-QZVPD//M06-D3/def2-TZVPPD level reveal that the global minimum of BeM(CO)3- (M = Co, Rh, Ir) and BePt(CO)3 is a C3v symmetric structure with an 1A1 electronic state, where Be is located in a terminal position bonded to M along the center axis. For other cases, the C3v symmetric structure is a low-lying local minimum. Although the present complexes are isoelectronic with the recently reported BFe(CO)3- complex having a B-Fe quadruple bond, radial orbital-energy slope (ROS) analysis reveals that the highest occupied molecular orbital (HOMO) in the title complexes is slightly antibonding in nature, which bars a quadruple bonding assignment. Similar weak antibonding nature of HOMO in the previously reported BeM(CO)4 (M = Ru, Os) complexes is also noted in ROS analysis. The bonding analysis through energy decomposition analysis in combination with the natural orbital for chemical valence shows that the bonding between Be and M(CO)3q (q = -1 for M = Co, Rh, Ir and q = 0 for M = Ni, Pd, Pt) can be best described as Be in the ground state (1S) interacting with M(CO)30/- via dative bonds. The Be(spσ) → M(CO)3q σ-donation and the complementary Be(spσ) ← M(CO)3q σ-back donation make the overall σ bond, which is accompanied by two weak Be(pπ) ← M(CO)3q π-bonds. These complexes represent triply bonded terminal beryllium in an unusual zero oxidation state.

13.
World J Urol ; 42(1): 206, 2024 Apr 01.
Artigo em Inglês | MEDLINE | ID: mdl-38561548

RESUMO

OBJECTIVE: Identification of superficial inguinal lymph nodes during low-risk penile cancer surgery using near-infrared (NIR) fluorescence to improve the accuracy of lymph-node dissection and reduce the incidence of missed micrometastases and complications. METHODS: Thirty-two cases were selected, which were under the criteria of < T1, and no lymph-node metastasis was found with magnetic resonance imaging (MRI) detection. Two groups were randomly divided based on the fluorescence technique, the indocyanine green (ICG) group and the non-ICG group. In the ICG group, the ICG preparation was subcutaneously injected into the edge of the penile tumor 10 min before surgery, and the near-infrared fluorescence imager was used for observation. After the lymph nodes were visualized, the superficial inguinal lymph nodes were removed first, and then, the penis surgery was performed. The non-ICG group underwent superficial inguinal lymph-node dissection and penile surgery. RESULTS: Among the 16 patients in the ICG group, we obtained 11 lymph-node specimens using grayscale values of images (4.13 ± 0.72 vs. 3.00 ± 0.82 P = 0.003) along with shorter postoperative healing time (7.31 ± 1.08 vs. 8.88 ± 2.43 P = 0.025), and less lymphatic leakage (0 vs. 5 P = 0.04) than the 16 patients in the non-ICG group. Out of 11, 3 lymph nodes that are excised were further grouped into fluorescent and non-fluorescent regions (G1/G2) and found to be metastasized. CONCLUSION: Near-infrared fluorescence-assisted superficial inguinal lymph-node dissection in penile carcinoma is accurate and effective, and could reduce surgical complications.


Assuntos
Neoplasias Penianas , Humanos , Masculino , Corantes , Verde de Indocianina , Excisão de Linfonodo/métodos , Linfonodos/diagnóstico por imagem , Linfonodos/cirurgia , Linfonodos/patologia , Metástase Linfática/patologia , Neoplasias Penianas/diagnóstico por imagem , Neoplasias Penianas/cirurgia , Neoplasias Penianas/patologia , Biópsia de Linfonodo Sentinela/métodos
14.
Addict Behav ; 155: 108026, 2024 08.
Artigo em Inglês | MEDLINE | ID: mdl-38593598

RESUMO

Social anxiety is a common comorbid factor of problematic mobile phone use, but the relationship between them from the inside structure has been underexplored. This two-wave longitudinal study aims to identify the central symptoms of problematic mobile phone use and social anxiety, respectively, as well as the bridge symptoms between the two disorders. Furthermore, this study examined the time and gender differences. A total of 3,294 Chinese adolescents were recruited during two waves (T1: January 2023; T2: August 2023), and completed the questionnaires of social anxiety and problematic mobile phone use. Through network analysis, the results showed that 1) the central symptom of problematic mobile phone use was "loss of control" both at T1 and T2, 2) the central symptom of social anxiety was "fear of negative evaluation" both at T1 and T2, and 3) the bridge symptom between social anxiety and problematic mobile phone use was "withdrawal" both at T1 and T2. Moreover, the network comparison test indicated that the nodes of social anxiety were more strongly associated with "craving", "loss of control", and "negative life consequences" of problematic mobile phone use at T2 than at T1. The nodes of social anxiety were more strongly associated with "negative life consequences" of problematic mobile phone use for boys than for girls, while the "fear of negative evaluation" was more strongly associated with "loss of control" for girls than for boys. These findings provide new scientific basis for interventions targeting adolescents who are susceptible to social anxiety and problematic mobile phone use.


Assuntos
Ansiedade , Uso do Telefone Celular , Humanos , Adolescente , Masculino , Feminino , Estudos Longitudinais , China/epidemiologia , Uso do Telefone Celular/estatística & dados numéricos , Ansiedade/psicologia , Ansiedade/epidemiologia , Fatores Sexuais , Telefone Celular/estatística & dados numéricos , Comportamento do Adolescente/psicologia , Comportamento Aditivo/psicologia , Comportamento Aditivo/epidemiologia , População do Leste Asiático
15.
Chemphyschem ; 25(13): e202300816, 2024 Jul 02.
Artigo em Inglês | MEDLINE | ID: mdl-38563655

RESUMO

The introduction of transition-metal doping has engendered a remarkable array of unprecedented boron motifs characterized by distinctive geometries and bonding, particularly those heretofore unobserved in pure boron clusters. In this study, we present a perfect (no defects) boron framework manifesting an inherently high-symmetry, bowl-like architecture, denoted as MB16 - (M=Sc, Y, La). In MB16 -, the B16 is coordinated to M atoms along the C5v-symmetry axis. The bowl-shaped MB16 - structure is predicted to be the lowest-energy structure with superior stability, owing to its concentric (2 π+10 π) dual π aromaticity. Notably, the C5v-symmetry bowl-like B16 - is profoundly stabilized through the doping of an M atom, facilitated by strong d-pπ interactions between M and boron motifs, in conjunction with additional electrostatic stabilization by an electron transfer from M to the boron motifs. This concerted interplay of covalent and electrostatic interactions between M and bowl-like B16 renders MB16 - a species of exceptional thermodynamic stability, thus making it a viable candidate for gas-phase experimental detection.

16.
Chemistry ; 30(34): e202400714, 2024 Jun 17.
Artigo em Inglês | MEDLINE | ID: mdl-38622057

RESUMO

Quantum chemical calculations using ab initio methods at the MRCI+Q(8,9)/def2-QZVPPD and CCSD(T)/def2-QZVPPD levels as well as using density functional theory are reported for the diatomic molecules AeN- (Ae=Ca, Sr, Ba). The anions CaN- and SrN- have electronic triplet (3Π) ground states with nearly identical bond dissociation energies De ~57 kcal/mol calculated at the MRCI+Q(8,9)/def2-QZVPPD level. In contrast, the heavier homologue BaN- has a singlet (1Σ+) ground state, which is only 1.1 kcal/mol below the triplet (3Σ-) state. The computed bond dissociation energy of (1Σ+) BaN- is 68.4 kcal/mol. The calculations at the CCSD(T)-full/def2-QZVPPD and BP86-D3(BJ)/def2-QZVPPD levels are in reasonable agreement with the MRCI+Q(8,9)/def2-QZVPPD data, except for the singlet (1Σ+) state, which has a large multireference character. The calculated atomic partial charges given by the CM5, Voronoi and Hirshfeld methods suggest small to medium-sized Ae←N- charge donation for most electronic states. In contrast, the NBO method predicts for all species medium to large Ae→N- electronic charge donation, which is due to the neglect of the (n)p AOs of Ae atoms as genuine valence orbitals. Neither the bond orders nor the bond lengths correlate with the bond dissociation energies. The EDA-NOCV calculations show that the heavier alkaline earth atoms Ca, Sr, Ba use their (n)s and (n-1)d orbitals for covalent bonding.

17.
Int Arch Allergy Immunol ; 185(7): 659-667, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-38467118

RESUMO

INTRODUCTION: This study involves the collation and analysis of clinical characteristics and laboratory findings in patients with multiple myeloma (MM) combined with renal insufficiency. The objective was to assess the impact of various treatment methods on patient outcomes and the incidence of adverse events in individuals with MM and renal insufficiency. METHODS: We analyzed the correlation between clinical characteristics, gene loci, fluorescence in situ hybridization, treatment methods, and prognosis in patients with MM and renal insufficiency. The differences in hematological and therapeutic efficacy indexes between two groups subjected to different treatments were evaluated. The assessment of treatment effectiveness was based on the total effective rate, calculated as the sum of stringent CR rate, complete remission rate, very good partial remission rate, and partial remission rate. RESULTS: (1) The renal insufficiency group exhibited higher percentages of bone marrow abnormal plasma cells, lactate dehydrogenase (LDH), blood calcium, white blood cell count, percentage of neutrophils, and blood ß2-microglobulin (ß2-MG) levels compared to the normal renal function group. Conversely, hemoglobin levels and lymphocyte percentage were lower in the renal insufficiency group. Binary logistic regression analysis identified hemoglobin, blood calcium values, blood ß2-MG, and LDH as independent risk factors for the development of renal insufficiency in patients with MM (p < 0.05). (2) Based on the Durie-Salmon staging criteria, the proportion of Stage III patients was the highest (up to 81.8%), indicating that patients with MM usually suffer from insidious disease, often with high tumor load and late-disease stage at the time of consultation. International Staging System (ISS) and Revised ISS staging also revealed a higher proportion of Stage III patients in the renal insufficiency group (p < 0.05), indicating a worse long-term prognosis in patients with MM and renal insufficiency. (3) Before treatment, there was no significant difference between the two groups in the analysis of various indices. Complications such as sepsis, herpes zoster, peripheral neuropathy, thrombosis, secondary pulmonary infection, and cardiac complications were significantly lower in the BCD group (Bortezomib + Cyclophosphamide + Dexamethasone) compared to the BD group (Bortezomib + Dexamethasone) (χ2 = 6.333, p < 0.05), suggesting fewer complications with the BCD regimen. (4) The clinical treatment effects analysis indicated that the BCD group demonstrated a more significant impact than the BD group in the treatment of MM. CONCLUSION: The application of the BCD regimen in the treatment of MM has shown significant efficiency, effectively alleviating clinical symptoms with fewer adverse reactions and high safety.


Assuntos
Mieloma Múltiplo , Insuficiência Renal , Humanos , Mieloma Múltiplo/tratamento farmacológico , Mieloma Múltiplo/complicações , Mieloma Múltiplo/diagnóstico , Insuficiência Renal/etiologia , Masculino , Feminino , Pessoa de Meia-Idade , Idoso , Resultado do Tratamento , Prognóstico , Protocolos de Quimioterapia Combinada Antineoplásica/uso terapêutico , Protocolos de Quimioterapia Combinada Antineoplásica/efeitos adversos , Dexametasona/uso terapêutico , Adulto
18.
Ann Hematol ; 103(5): 1549-1559, 2024 May.
Artigo em Inglês | MEDLINE | ID: mdl-38526649

RESUMO

The symptoms in patients with primary immune thrombocytopenia (ITP) after COVID-19 onset remain largely unclear. The aim of this study was to describe the platelet count fluctuations in ITP patients following the diagnosis of COVID-19. A prospective multicentre observational study was conducted from December 15th, 2022, to January 31st, 2023 in 39 general hospitals across China. Patients with preexisting primary ITP who were newly diagnosed with COVID-19 were enrolled. A total of 1216 ITP patients with newly-diagnosed COVID-19 were enrolled. 375 (30.8%) patients experienced ITP exacerbation within eight weeks after the diagnosis of COVID-19, and most exacerbation (266/375, 70.9%) developed in the first two weeks. Immunosuppressive therapy for ITP and severe/critical COVID-19 infection were independent variables associated with ITP exacerbation. Overall the platelet count had a transient increasing trend, and the platelet peak value occurred at two weeks after COVID-19 infection. Then, the platelet count decreased to the baseline level in the following weeks. The platelet count had a transient increasing trend in ITP patients following the diagnosis of COVID-19. ITP exacerbation only occurred in less than one-third of ITP patients. Nonimmunosuppressive therapy may have an advantage to prevent ITP exacerbation during COVID-19.


Assuntos
COVID-19 , Púrpura Trombocitopênica Idiopática , Humanos , Púrpura Trombocitopênica Idiopática/diagnóstico , Estudos Prospectivos , Contagem de Plaquetas , Plaquetas
20.
Behav Sci (Basel) ; 14(1)2024 Jan 20.
Artigo em Inglês | MEDLINE | ID: mdl-38275356

RESUMO

School bullying among primary and secondary school students has received increasing attention, and identifying relevant factors is a crucial way to reduce the risk of bullying victimization. Machine learning methods can help researchers predict and identify individual risk behaviors. Through a machine learning approach (i.e., the gradient boosting decision tree model, GBDT), the present longitudinal study aims to systematically examine individual, family, and school environment factors that can predict the risk of bullying victimization among primary and secondary school students a year later. A total of 2767 participants (2065 secondary school students, 702 primary school students, 55.20% female students, mean age at T1 was 12.22) completed measures of 24 predictors at the first wave, including individual factors (e.g., self-control, gender, grade), family factors (family cohesion, parental control, parenting style), peer factor (peer relationship), and school factors (teacher-student relationship, learning capacity). A year later (i.e., T2), they completed the Olweus Bullying Questionnaire. The GBDT model predicted whether primary and secondary school students would be exposed to school bullying after one year by training a series of base learners and outputting the importance ranking of predictors. The GBDT model performed well. The GBDT model yielded the top 6 predictors: teacher-student relationship, peer relationship, family cohesion, negative affect, anxiety, and denying parenting style. The protective factors (i.e., teacher-student relationship, peer relationship, and family cohesion) and risk factors (i.e., negative affect, anxiety, and denying parenting style) associated with the risk of bullying victimization a year later among primary and secondary school students are identified by using a machine learning approach. The GBDT model can be used as a tool to predict the future risk of bullying victimization for children and adolescents and to help improve the effectiveness of school bullying interventions.

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