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1.
J Chem Theory Comput ; 2024 Jul 12.
Artigo em Inglês | MEDLINE | ID: mdl-38994655

RESUMO

Introducing a core hole significantly alters the electronic structure of a molecule, and various X-ray spectroscopy techniques are available for probing the valence electronic structure in the presence of a core hole. In this study, we visually demonstrate the influence of a core hole on valence excitations by computing the ultraviolet absorption spectra and the shake-up satellites in X-ray photoelectron spectra for pyrrole, furan, and thiophene, as complemented by the natural transition orbital (NTO) analysis over transitions with and without a core hole. Employing equivalent core hole time-dependent density functional theory (ECH-TDDFT) and TDDFT methods, we achieved balanced accuracy in both spectra for reliable comparative analysis. We tracked the same involved valence transition in both spectra, offering a vivid illustration of the core hole effect via the change in corresponding particle NTOs introduced by a 1s core hole on a Cα, Cß, or O atom. Our analysis deepens the understanding of the core hole effect on valence transitions, a phenomenon ubiquitously observed in general X-ray spectroscopic analyses.

2.
J Agric Food Chem ; 72(28): 15541-15551, 2024 Jul 17.
Artigo em Inglês | MEDLINE | ID: mdl-38959381

RESUMO

Benzimidazoles, the representative pharmacophore of fungicides, have excellent antifungal potency, but their simple structure and single site of action have hindered their wider application in agriculture. In order to extend the structural diversity of tubulin-targeted benzimidazoles, novel benzimidazole derivatives were prepared by introducing the attractive pyrimidine pharmacophore. 2-((6-(4-(trifluoromethyl)phenoxy)pyrimidin-4-yl)thio)-1H-benzo[d]imidazole (A25) exhibited optimal antifungal activity against Sclerotinia sclerotiorum (S. s.), affording an excellent half-maximal effective concentration (EC50) of 0.158 µg/mL, which was higher than that of the reference agent carbendazim (EC50 = 0.594 µg/mL). Pot experiments revealed that compound A25 (200 µg/mL) had acceptable protective activity (84.7%) and curative activity (78.1%), which were comparable with that of carbendazim (protective activity: 90.8%; curative activity: 69.9%). Molecular docking displayed that multiple hydrogen bonds and π-π interactions could be formed between A25 and ß-tubulin, resulting in a stronger bonding effect than carbendazim. Fluorescence imaging revealed that the structure of intracellular microtubules can be changed significantly after A25 treatment. Overall, these remarkable antifungal profiles of constructed novel benzimidazole derivatives could facilitate the application of novel microtubule-targeting agents.


Assuntos
Ascomicetos , Benzimidazóis , Fungicidas Industriais , Simulação de Acoplamento Molecular , Tubulina (Proteína) , Benzimidazóis/química , Benzimidazóis/farmacologia , Tubulina (Proteína)/química , Tubulina (Proteína)/metabolismo , Fungicidas Industriais/farmacologia , Fungicidas Industriais/química , Fungicidas Industriais/síntese química , Relação Estrutura-Atividade , Ascomicetos/efeitos dos fármacos , Ascomicetos/crescimento & desenvolvimento , Ascomicetos/química , Doenças das Plantas/microbiologia , Estrutura Molecular , Moduladores de Tubulina/química , Moduladores de Tubulina/farmacologia , Proteínas Fúngicas/química , Proteínas Fúngicas/metabolismo
3.
Surgery ; 2024 Jun 22.
Artigo em Inglês | MEDLINE | ID: mdl-38910047

RESUMO

BACKGROUND: The current scores used to help diagnose acute appendicitis have a "gray" zone in which the diagnosis is usually inconclusive. Furthermore, the universal use of CT scanning is limited because of the radiation hazards and/or limited resources. Hence, it is imperative to have an accurate diagnostic tool to avoid unnecessary, negative appendectomies. METHODS: This was an international, multicenter, retrospective cohort study. The diagnostic accuracy of the artificial intelligence platform was assessed by sensitivity, specificity, negative predictive value, the area under the receiver curve, precision curve, F1 score, and Matthews correlation coefficient. Moreover, calibration curve, decision curve analysis, and clinical impact curve analysis were used to assess the clinical utility of the artificial intelligence platform. The accuracy of the artificial intelligence platform was also compared to that of CT scanning. RESULTS: Two data sets were used to assess the artificial intelligence platform: a multicenter real data set (n = 2,579) and a well-qualified synthetic data set (n = 9736). The platform showed a sensitivity of 92.2%, specificity of 97.2%, and negative predictive value of 98.7%. The artificial intelligence had good area under the receiver curve, precision, F1 score, and Matthews correlation coefficient (0.97, 86.7, 0.89, 0.88, respectively). Compared to CT scanning, the artificial intelligence platform had a better area under the receiver curve (0.92 vs 0.76), specificity (90.9 vs 53.3), precision (99.8 vs 98.9), and Matthews correlation coefficient (0.77 vs 0.72), comparable sensitivity (99.2 vs 100), and lower negative predictive value (67.6 vs 99.5). Decision curve analysis and clinical impact curve analysis intuitively revealed that the platform had a substantial net benefit within a realistic probability range from 6% to 96%. CONCLUSION: The current artificial intelligence platform had excellent sensitivity, specificity, and accuracy exceeding 90% and may help clinicians in decision making on patients with suspected acute appendicitis, particularly when access to CT scanning is limited.

4.
Phys Chem Chem Phys ; 26(24): 17359-17369, 2024 Jun 19.
Artigo em Inglês | MEDLINE | ID: mdl-38860664

RESUMO

Boron-doped graphdiyne (B-GDY) material exhibits an excellent performance in electrocatalysis, ion transport, and energy storage. However, accurately identifying the structures of B-GDY in experiments remains a challenge, hindering further selection of suitable structures with the most ideal performance for various practical applications. In the present work, we employed density functional theory (DFT) to simulate the X-ray photoelectron spectra (XPS) and near-edge X-ray absorption fine-structure (NEXAFS) spectra of pristine graphdiyne (GDY) and six representative single boron-doped graphdiynes at the B and C K-edges to establish the structure-spectroscopy relationship. A notable disparity in the C 1s ionization potentials (IPs) between substituted and adsorbed structures is observed upon doping with a boron atom. By analyzing the C and B 1s NEXAFS spectra on energy positions, spectral widths, spectral intensities, and different spectral profiles, we found that the six single boron-doped graphdiyne configurations can be sensitively identified. Moreover, this study provides a reliable theoretical reference for distinguishing different single boron-doped graphdiyne structures, enabling accurate selection of B-GDY structures for diverse practical applications.

5.
J Phys Chem Lett ; 15(23): 6051-6061, 2024 Jun 13.
Artigo em Inglês | MEDLINE | ID: mdl-38819966

RESUMO

Understanding proton transfer (PT) dynamics in condensed phases is crucial in chemistry. We computed a 2D map of N 1s X-ray photoelectron/absorption spectroscopy (XPS/XAS) for an organic donor-acceptor salt crystal against two varying N-H distances to track proton motions. Our results provide a continuous spectroscopic mapping of O-H···N↔O-··· H+-N processes via hydrogen bonds at both nitrogens, demonstrating the sensitivity of N 1s transient XPS/XAS to hydrogen positions and PT. By reducing the O-H length at N1 by only 0.2 Å, we achieved excellent theory-experiment agreement in both XPS and XAS. Our study highlights the challenge in refining proton positions in experimental crystal structures by periodic geometry optimizations and proposes an alternative scaled snapshot protocol as a more effective approach. This work provides valuable insights into X-ray spectra for correlated PT dynamics in complex crystals, benefiting future experimental studies.

6.
IUCrJ ; 11(Pt 4): 502-509, 2024 Jul 01.
Artigo em Inglês | MEDLINE | ID: mdl-38727172

RESUMO

X-ray scattering/diffraction tensor tomography techniques are promising methods to acquire the 3D texture information of heterogeneous biological tissues at micrometre resolution. However, the methods suffer from a long overall acquisition time due to multi-dimensional scanning across real and reciprocal space. Here, a new approach is introduced to obtain 3D reciprocal information of each illuminated scanning volume using mathematic modeling, which is equivalent to a physical scanning procedure for collecting the full reciprocal information required for voxel reconstruction. The virtual reciprocal scanning scheme was validated by a simulated 6D wide-angle X-ray diffraction tomography experiment. The theoretical validation of the method represents an important technological advancement for 6D diffraction tensor tomography and a crucial step towards pervasive applications in the characterization of heterogeneous materials.

7.
Light Sci Appl ; 13(1): 81, 2024 Apr 07.
Artigo em Inglês | MEDLINE | ID: mdl-38584173

RESUMO

Laser state active controlling is challenging under the influence of inherent loss and other nonlinear effects in ultrafast systems. Seeking an extension of degree of freedom in optical devices based on low-dimensional materials may be a way forward. Herein, the anisotropic quasi-one-dimensional layered material Ta2PdS6 was utilized as a saturable absorber to modulate the nonlinear parameters effectively in an ultrafast system by polarization-dependent absorption. The polarization-sensitive nonlinear optical response facilitates the Ta2PdS6-based mode-lock laser to sustain two types of laser states, i.e., conventional soliton and noise-like pulse. The laser state was switchable in the single fiber laser with a mechanism revealed by numerical simulation. Digital coding was further demonstrated in this platform by employing the laser as a codable light source. This work proposed an approach for ultrafast laser state active controlling with low-dimensional material, which offers a new avenue for constructing tunable on-fiber devices.

8.
Asian J Surg ; 47(5): 2168-2177, 2024 May.
Artigo em Inglês | MEDLINE | ID: mdl-38461140

RESUMO

Adhesive small bowel obstruction (ASBO) causes a major burden in emergency medicine. Owing to in situ decompression, nasointestinal tube (NIT) placement has been increasingly used in clinical practice compared with traditional conservation (TC); however, the indications remain controversial. This study was designed to explore the indications for each treatment in ASBOs and then suggest the optimal strategy. After propensity score matching, 128 pairs were included (the NIT and TC groups). The occurrence of severe adverse events (SAEs), peri-treatment clinical parameters, and radiological features were compared between the successful and failed treatment groups. According to different stages of the entire treatment, the independent risk factors for adverse effects for ASBO were analysed in phase I and phase II. In phase I, normal red blood cells (RBC) levels (p = 0.011) and a balanced sodium ion level (p = 0.016) positively affected the outcomes of TC treatment. In phase II, for the TC group, the successful treatment rate reached 79.5% for patients with ASBOs whose normal RBC levels (p = 0.006) or decreasing white blood cells (WBC) levels (p = 0.014) after treatment. For the NIT group, the treatment success rate was 68.1% for patients whose electrolyte imbalance could be reversed or whose neutrophil count/lymphocyte ratio (NLR) levels was lower than 4.3 (p = 0.018). TC treatment is highly recommended for patients with normal RBC counts and sodium levels pretreatment. After dynamic monitoring of the treatment process, for both the TC and NIT groups, once ASBOs had elevated inflammatory biomarkers or irreversible electrolyte disturbances, surgical interference was preferred.


Assuntos
Obstrução Intestinal , Intestino Delgado , Humanos , Obstrução Intestinal/etiologia , Obstrução Intestinal/cirurgia , Obstrução Intestinal/terapia , Feminino , Masculino , Pessoa de Meia-Idade , Estudos de Casos e Controles , Idoso , Resultado do Tratamento , Aderências Teciduais/etiologia , Intubação Gastrointestinal/métodos , Adulto , Pontuação de Propensão , Descompressão Cirúrgica/métodos , Fatores de Risco
9.
Anticancer Drugs ; 35(6): 535-541, 2024 Jul 01.
Artigo em Inglês | MEDLINE | ID: mdl-38527238

RESUMO

Glioblastoma (GBM) is the most common primary malignant brain tumour and lacks therapeutic options with significant effects. The aberrant activation of STAT3 is a critical factor in glioma progression via activating multiple signalling pathways that promote glioma. Among them, the antiapoptotic gene Bcl-2 could be upregulated by p-STAT3, which is an important reason for the continuous proliferation of glioma. We previously reported that bergaptol, a natural furanocoumarin widely found in citrus products, exerts antineuroinflammatory effects by inhibiting the overactivation of STAT3. Here, we aimed to evaluate whether bergaptol could promote glioma apoptosis by inhibiting the STAT3/Bcl-2 pathway. This study found that bergaptol inhibited the proliferation and migration of GBM cell lines (U87 and A172) and promoted apoptosis in vitro. We also found that bergaptol significantly inhibited the STAT3/Bcl-2 pathway in GBM cells. U87 cells were implanted intracranially into nude mice to establish a glioma model, and glioma-bearing mice were treated with bergaptol (40 mg/kg). Bergaptol treatment significantly inhibited glioma growth and prolonged the glioma-bearing mice's survival time. In addition, bergaptol administration also significantly inhibited the STAT3/Bcl-2 pathway of tumour tissue in vivo. Overall, we found that bergaptol could effectively play an antiglioma role by inhibiting STAT3/Bcl-2 pathway, suggesting the potential efficacy of bergaptol in treating glioma.


Assuntos
Apoptose , Neoplasias Encefálicas , Proliferação de Células , Glioma , Camundongos Nus , Proteínas Proto-Oncogênicas c-bcl-2 , Fator de Transcrição STAT3 , Fator de Transcrição STAT3/metabolismo , Animais , Humanos , Proliferação de Células/efeitos dos fármacos , Apoptose/efeitos dos fármacos , Camundongos , Proteínas Proto-Oncogênicas c-bcl-2/metabolismo , Neoplasias Encefálicas/tratamento farmacológico , Neoplasias Encefálicas/patologia , Neoplasias Encefálicas/metabolismo , Glioma/tratamento farmacológico , Glioma/patologia , Glioma/metabolismo , Linhagem Celular Tumoral , Transdução de Sinais/efeitos dos fármacos , Ensaios Antitumorais Modelo de Xenoenxerto , Furocumarinas/farmacologia , Camundongos Endogâmicos BALB C , Movimento Celular/efeitos dos fármacos , Flavanonas
11.
BMC Gastroenterol ; 24(1): 6, 2024 Jan 02.
Artigo em Inglês | MEDLINE | ID: mdl-38166815

RESUMO

BACKGROUND: The location of gastrointestinal perforation is essential for severity evaluation and optimizing the treatment approach. We aimed to retrospectively analyze the clinical characteristics, laboratory parameters, and imaging features of patients with gastrointestinal perforation and construct a predictive model to distinguish the location of upper and lower gastrointestinal perforation. METHODS: A total of 367 patients with gastrointestinal perforation admitted to the department of emergency surgery in Fujian Medical University Union Hospital between March 2014 and December 2020 were collected. Patients were randomly divided into training set and test set in a ratio of 7:3 to establish and verify the prediction model by logistic regression. The receiver operating characteristic curve, calibration map, and clinical decision curve were used to evaluate the discrimination, calibration, and clinical applicability of the prediction model, respectively. The multiomics model was validated by stratification analysis in the prediction of severity and prognosis of patients with gastrointestinal perforation. RESULTS: The following variables were identified as independent predictors in lower gastrointestinal perforation: monocyte absolute value, mean platelet volume, albumin, fibrinogen, pain duration, rebound tenderness, free air in peritoneal cavity by univariate logistic regression analysis and stepwise regression analysis. The area under the receiver operating characteristic curve of the prediction model was 0.886 (95% confidence interval, 0.840-0.933). The calibration curve shows that the prediction accuracy and the calibration ability of the prediction model are effective. Meanwhile, the decision curve results show that the net benefits of the training and test sets are greater than those of the two extreme models as the threshold probability is 20-100%. The multiomics model score can be calculated via nomogram. The higher the stratification of risk score array, the higher the number of transferred patients who were admitted to the intensive care unit (P < 0.001). CONCLUSION: The developed multiomics model including monocyte absolute value, mean platelet volume, albumin, fibrinogen, pain duration, rebound tenderness, and free air in the peritoneal cavity has good discrimination and calibration. This model can assist surgeons in distinguishing between upper and lower gastrointestinal perforation and to assess the severity of the condition.


Assuntos
Hemostáticos , Multiômica , Humanos , Dor Abdominal , Albuminas , Fibrinogênio , Estudos Retrospectivos
12.
Eur J Pharm Biopharm ; 195: 114179, 2024 Feb.
Artigo em Inglês | MEDLINE | ID: mdl-38199584

RESUMO

The timely suppression of inflammatory mediator production and mitigation of their effects on pancreatic acinar cells are crucial for the successful management of acute pancreatitis. To achieve effective treatment, we present a novel approach utilizing cysteine modified PEG nanoparticles for both precise accumulation at the site of pancreatitis and specific targeting of acinar cells. Methylprednisolone, a nonsteroidal anti-inflammatory drug, was tailored to enhance its circulation time in the bloodstream, preferentially accumulate in the pancreas and enhance cell uptake efficiency by acinar cells through specifically targeting L-Type amino acid transporter 1. The nanosystem significantly downregulated pro-inflammatory cytokines in plasma, resulting in the effective suppression of inflammation in acinar cells within an acute pancreatitis rat model. The utilization of the dual targeted therapy strategy holds considerable potential for the clinical management of pancreatitis.


Assuntos
Pancreatite , Ratos , Animais , Pancreatite/tratamento farmacológico , Pancreatite/metabolismo , Cisteína/metabolismo , Metilprednisolona , Doença Aguda , Pâncreas/metabolismo , Polietilenoglicóis/metabolismo
13.
Phys Chem Chem Phys ; 25(47): 32421-32429, 2023 Dec 06.
Artigo em Inglês | MEDLINE | ID: mdl-37782052

RESUMO

The experimental C 1s near-edge X-ray absorption fine-structure (NEXAFS) spectra of graphdiyne (GDY) show an evident change at different exposure periods, which is explained by oxidation. Herein, to better understand the structure-spectra relationship and the influence of oxidization, we performed a first-principles simulation of the NEXAFS spectra and X-ray photoelectron spectra (XPS) of both pure GDY and its four typical graphdiyne oxides (GDO) at the carbon K-edge. Pure GDY contains one sp2-hybridized (C1) and two sp-hybridized (C2, C3) carbons, while oxidation introduces more nonequivalent carbons. The experimental NEXAFS spectrum exhibits the lowest peak at ca. 285.8 eV. It was found that the C 1s → π* excitation from the sp2-hybridized carbon atoms (C1) in pure GDY and the sp-hybridized atoms (C2, C3) in GDOs contributes to this peak. The two weak resonances at around 289.0 and 290.6 eV in the experiment are contributed by the carbon atoms bonded to the oxygen atoms. Meanwhile, we found that oxidization leads to an increase in the C 1s ionization potentials (IPs) by 0.3-2.7 eV, which is consistent with the XPS experiments. Our calculations provide a clear explanation of the structure-spectra relationships of GDY and GDOs, and the signatures are useful for estimating the degree of oxidation.

14.
Inorg Chem ; 62(42): 17115-17125, 2023 Oct 23.
Artigo em Inglês | MEDLINE | ID: mdl-37828769

RESUMO

Cu-O2 structures play important roles in bioinorganic chemistry and enzyme catalysis, where the bonding between the Cu and O2 parts serves as a fundamental research concern. Here, we performed a multiconfigurational study on the copper L2,3-edge X-ray absorption spectra (XAS) of two copper enzyme model complexes to gain a better understanding of the antibonding nature from the clearly interpreted structure-spectroscopy relation. We obtained spectra in good agreement with the experiments by using the restricted active space second-order perturbation theory (RASPT2) method, which facilitated reliable chemical analysis. Spectral feature interpretations were supported by computing the spin-orbit natural transition orbitals. All major features were assigned to be mainly from Cu 2p to antibonding orbitals between Cu 3d and O2 π*, Cu 3d-πO-O* (type A), and a few also to mixed antibonding/bonding orbitals between Cu 3d and O2 π, Cu 3d ± πO-O (type M). Our calculations provided a clear illustration of the interactions between Cu 3d and O2 π*/π orbitals that are carried in the metal L-edge XAS.

15.
J Agric Food Chem ; 71(29): 11035-11047, 2023 Jul 26.
Artigo em Inglês | MEDLINE | ID: mdl-37450840

RESUMO

Nowadays, reactive oxygen species (ROS) have been acknowledged as promising bactericidal targets against pesticide-resistant bacteria. Herein, to further excavate more excellent ROS inducers, simple 1,2,3,4-tetrahydro-ß-carboline derivatives containing a 3-aminopropanamide moiety were prepared and assessed for their antibacterial potency. Notably, three promising compounds displayed significant antibacterial potency. Compound I29 exhibits excellent in vitro bioactivity, with an EC50 value of 5.73 µg/mL, and admirable in vivo activities (protective activity of 55.74% and curative activity of 65.50%) toward Xanthomonas oryzae pv. oryzae. Compound I16 has good activity in vitro, with an EC50 of 3.43 µg/mL, and outstanding bioactivities in vivo (protective activity of 92.50% and curative activity of 59.68%) against Xanthomonas axonopodis pv. citri. Compound I6 shows excellent in vitro bioactivity (EC50 = 2.86 µg/mL) and significant protective activity (94.02%) for preventing Pseudomonas syringae pv. actinidiae. Antibacterial mechanism investigations indicate that these compounds disrupt the balance of the redox system to kill bacteria. These simple 1,2,3,4-tetrahydro-ß-carboline derivatives are promising leads to the discovery of bactericidal agents.


Assuntos
Infecções Bacterianas , Oryza , Xanthomonas , Espécies Reativas de Oxigênio , Testes de Sensibilidade Microbiana , Doenças das Plantas/microbiologia , Antibacterianos/farmacologia , Antibacterianos/química , Oryza/microbiologia , Oxidiazóis/química
16.
Small ; 19(44): e2303903, 2023 Nov.
Artigo em Inglês | MEDLINE | ID: mdl-37381092

RESUMO

1D van der Waals (vdW) materials have attracted significant interest in recent years due to their giant anisotropic and weak interlayer-coupled characters. More 1D vdW materials are urgently to be exploited for satisfying the practice requirement. Herein, the study of 1D vdW ternary HfSnS3 high-quality single crystals grown via the chemical vapor transport technique is reported. The Raman vibration modes and band structure of HfSnS3 are analyzed via DFT calculations. Its strong in-plane anisotropic is verified by the polarized Raman spectroscopy. The field-effect transistors (FETs) based on the HfSnS3 nanowires demonstrate p-type semiconducting behavior as well as outstanding photoresponse in a broadband range from UV to near-infrared (NIR) with short response times of ≈0.355 ms, high responsivity of ≈11.5 A W-1 , detectivity of ≈8.2 × 1011 , external quantum efficiency of 2739%, excellent environmental stability, and repeatability. Furthermore, a typical photoconductivity effect of the photodetector is illustrated. These comprehensive characteristics can promote the application of the p-type 1D vdW material HfSnS3 in optoelectronics.

17.
Quant Imaging Med Surg ; 13(6): 3660-3670, 2023 Jun 01.
Artigo em Inglês | MEDLINE | ID: mdl-37284094

RESUMO

Background: The accurate diagnosis of adhesive small bowel obstruction (ASBO) is challenging for surgeons. The aim of this study was to demonstrate that pneumoperitoneum 3-dimensional volume rendering (3DVR) can provide an accurate diagnosis and has applicability in ASBO. Methods: In this retrospective study, patients who underwent preoperative pneumoperitoneum 3DVR and surgery for ASBO between October 2021 and May 2022 were enrolled. The surgical findings were taken as the gold standard, and the kappa test was used to verify the consistency of the pneumoperitoneum 3DVR results and surgical findings. Results: A total of 22 patients with ASBO were included in this study, 27 sites of obstruction adhesions were found during surgery, and 5 patients had both parietal adhesions and interintestinal adhesions. Sixteen parietal adhesions (16/16) were found using pneumoperitoneum 3DVR (κ=1.00; P<0.001), and the diagnosis of parietal adhesions on pneumoperitoneum 3DVR was perfectly consistent with the surgical findings. Eight (8/11) interintestinal adhesions were found using pneumoperitoneum 3DVR (κ=0.727; P<0.001), and the diagnosis of interintestinal adhesions on pneumoperitoneum 3DVR was substantially consistent with the surgical findings. Conclusions: The novel pneumoperitoneum 3DVR is accurate and applicable in ASBO. It can help personalize the treatment of patients and can be useful in planning a more effective surgical approach.

18.
ACS Nano ; 17(9): 8743-8754, 2023 May 09.
Artigo em Inglês | MEDLINE | ID: mdl-37104062

RESUMO

One-dimensional (1D) van der Waals (vdW) materials are anticipated to leverage for high-performance, giant polarized, and hybrid-dimension photodetection owing to their dangling-bond free surface, intrinsic crystal structure, and weak vdW interaction. However, only a few related explorations have been conducted, especially in the field of flexible and integrated applications. Here, high-quality 1D vdW GePdS3 nanowires were synthesized and proven to be an n-type semiconductor. The Raman vibration and band gap (1.37-1.68 eV, varying from bulk to single chain) of GePdS3 were systemically studied by experimental and theoretical methods. The photodetector based on a single GePdS3 nanowire possesses fast photoresponse at a broadband spectrum of 254-1550 nm. The highest responsivity and detectivity reach up to ∼219 A/W and ∼2.7 × 1010 Jones (under 254 nm light illumination), respectively. Furthermore, an image sensor with 6 × 6 pixels based on GePdS3 nanowires is integrated on a flexible polyethylene terephthalate (PET) substrate and exhibits sensitive and homogeneous detection at 808 nm light. These results indicate that the ternary noble metal chalcogenides show great potential in flexible and broadband optoelectronics applications.

19.
Abdom Radiol (NY) ; 48(4): 1246-1259, 2023 04.
Artigo em Inglês | MEDLINE | ID: mdl-36859730

RESUMO

OBJECTIVES: Patients with T4 obstructive colorectal cancer (OCC) have a high mortality rate. Therefore, an accurate distinction between T4 and T1-T3 (NT4) in OCC is an important part of preoperative evaluation, especially in the emergency setting. This paper introduces three models of radiomics, deep learning, and deep learning-based radiomics to identify T4 OCC. METHODS: We established a dataset of computed tomography (CT) images of 164 patients with pathologically confirmed OCC, from which 2537 slides were extracted. First, since T4 tumors penetrate the bowel wall and involve adjacent organs, we explored whether the peritumoral region contributes to the assessment of T4 OCC. Furthermore, we visualized the radiomics and deep learning features using the t-distributed stochastic neighbor embedding technique (t-SNE). Finally, we built a merged model by fusing radiomic features with deep learning features. In this experiment, the performance of each model was evaluated by the area under the receiver operating characteristic curve (AUC). RESULTS: In the test cohort, the AUC values predicted by the radiomics model in the dilated region of interest (dROI) was 0.770. And the AUC value of the deep learning model with the patches extended 20-pixel reached 0.936. Combining the characteristics of radiomics and deep learning, our method achieved an AUC value of 0.947 in the T4 and non-T4 (NT4) classification, and increased the AUC value to 0.950 after the addition of clinical features. CONCLUSION: The prediction results of our merged model of deep learning radiomics outperformed the deep learning model and significantly outperformed the radiomics model. The experimental results demonstrate that combining the peritumoral region improves the prediction performance of the radiomics model and the deep learning model.


Assuntos
Neoplasias Colorretais , Aprendizado Profundo , Humanos , Tomografia Computadorizada por Raios X , Neoplasias Colorretais/diagnóstico por imagem , Estudos Retrospectivos
20.
World J Gastroenterol ; 29(9): 1509-1522, 2023 Mar 07.
Artigo em Inglês | MEDLINE | ID: mdl-36998422

RESUMO

BACKGROUND: Small bowel obstruction (SBO) still imposes a substantial burden on the health care system. Traditional evaluation systems for SBO outcomes only focus on a single element. The comprehensive evaluation of outcomes for patients with SBO remains poorly studied. Early intensive clinical care would effectively improve the short-term outcomes for SBO, however, the full spectrum of the potential risk status regarding the high complication-cost burden is undetermined. AIM: We aim to construct a novel system for the evaluation of SBO outcomes and the identification of potential risk status. METHODS: Patients who were diagnosed with SBO were enrolled and stratified into the simple SBO (SiBO) group and the strangulated SBO (StBO) group. A principal component (PC) analysis was applied for data simplification and the extraction of patient characteristics, followed by separation of the high PC score group and the low PC score group. We identified independent risk status on admission via a binary logistic regression and then constructed predictive models for worsened management outcomes. Receiver operating characteristic curves were drawn, and the areas under the curve (AUCs) were calculated to assess the effectiveness of the predictive models. RESULTS: Of the 281 patients, 45 patients (16.0%) were found to have StBO, whereas 236 patients (84.0%) had SiBO. Regarding standardized length of stay (LOS), total hospital cost and the presence of severe adverse events (SAEs), a novel principal component was extracted (PC score = 0.429 × LOS + 0.444 × total hospital cost + 0.291 × SAE). In the multivariate analysis, risk statuses related to poor results for SiBO patients, including a low lymphocyte to monocyte ratio (OR = 0.656), radiological features of a lack of small bowel feces signs (OR = 0.316) and mural thickening (OR = 1.338), were identified as risk factors. For the StBO group, higher BUN levels (OR = 1.478) and lower lymphocytes levels (OR = 0.071) were observed. The AUCs of the predictive models for poor outcomes were 0.715 (95%CI: 0.635-0.795) and 0.874 (95%CI: 0.762-0.986) for SiBO and StBO stratification, respectively. CONCLUSION: The novel PC indicator provided a comprehensive scoring system for evaluating SBO outcomes on the foundation of complication-cost burden. According to the relative risk factors, early tailored intervention would improve the short-term outcomes.


Assuntos
Obstrução Intestinal , Humanos , Obstrução Intestinal/diagnóstico , Obstrução Intestinal/etiologia , Fatores de Risco , Intestino Delgado/diagnóstico por imagem , Tempo de Internação , Estudos Retrospectivos
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