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1.
Vector Borne Zoonotic Dis ; 24(4): 181-195, 2024 04.
Artigo em Inglês | MEDLINE | ID: mdl-38306180

RESUMO

Background: Tuberculosis (TB) is a chronic, zoonotic infectious disease caused by Mycobacterium tuberculosis that infects not only humans but also animals such as pigs, cows, buffaloes, sheep, and goats. Among them, pigs are one of the main food animals in the world. If pigs are infected with M. tuberculosis, meat products will be negatively affected, causing economic losses to the livestock industry. There is currently no systematic epidemiological assessment of swine TB in the world, so it is important to know the prevalence of swine, and these data are currently lacking, so we performed a statistical analysis. Results: We searched 6791 articles and finally included data from 35,303 pigs from 15 countries or territories, showing a combined prevalence of TB in pigs of 12.1% (95% confidence interval [CI]: 9.2 to 15.9). Among them, the prevalence rate of swine TB in Europe was 15.2% (95% CI: 11.1 to 20.7, 2491/25,050), which was higher compared with other continents, and the difference was significant; the positive rate of PCR method was higher in the detection method subgroup, which was 15.7% (95% CI: 8.0 to 31.0, 376/2261); Mycobacterium bovis was detected in pigs in the M. tuberculosis typing group (9.5%, 95% CI: 6.7 to 13.5, 1364/21,430). The positive rate is higher compared with Mycobacterium capris. Conclusion: This systematic review and meta-analysis is the first to determine the global prevalence of TB in swine herds. Although the seroprevalence of swine TB in this article is very low, the harm of TB cannot be ignored. It is important to take effective control and preventive measures to stop the spread of TB to reduce the impact of diseased pigs on animal husbandry and human health.


Assuntos
Mycobacterium bovis , Doenças dos Suínos , Tuberculose , Feminino , Animais , Humanos , Bovinos , Suínos , Ovinos , Estudos Soroepidemiológicos , Tuberculose/epidemiologia , Tuberculose/veterinária , Tuberculose/diagnóstico , Fatores de Risco , Cabras , Búfalos , Doenças dos Suínos/epidemiologia , Doenças dos Suínos/microbiologia
2.
Food Res Int ; 178: 113951, 2024 Feb.
Artigo em Inglês | MEDLINE | ID: mdl-38309873

RESUMO

The metabolic activities of microorganisms play a crucial role in the quality development of fermented sausage. This study investigated the effect of inoculation with different combinations of starter cultures (Lactiplantibacillus plantarum YR07, Latilactobacillus sakei L.48, Staphylococcus xylosus S.14, and Mammaliicoccus sciuri S.18) on the quality of sausages. Inoculation with mixed starter cultures promoted protein degradation to generate amino acids and the conversion to volatile compounds, which enhanced the flavor development in fermented sausages. The bacterial community analyses demonstrated that the inoculation of mixed starter cultures could inhibit the growth of spoilage and pathogenic bacteria, thereby reducing the total content of biogenic amines. The correlation analysis between the core bacteria and characteristic volatile compounds revealed that fermented sausages inoculated with Lactobacillus and coagulase negative staphylococci exhibited significant positive correlations with the majority of key characteristic volatile compounds. In four treatments, inoculation with L. plantarum YR07 and M. sciuri S.18 greatly promoted the formation of characteristic volatile compounds (3-hydroxy-2-butanone, hexanal, and 1- octen-3ol). Therefore, the combined inoculation of L. plantarum YR07 and M. sciuri S.18 is promising to enhance fermented sausage's flavor profile and safety.


Assuntos
Lactobacillus plantarum , Microbiota , Microbiologia de Alimentos , Fermentação , Lactobacillus/metabolismo
3.
ACS Nano ; 18(5): 4507-4519, 2024 Feb 06.
Artigo em Inglês | MEDLINE | ID: mdl-38270127

RESUMO

Exosomes play an important role in the spread of viral infections and immune escape. However, the exact ability and mechanisms by which exosomes produced during viral infections (vExos) infect host cells are still not fully understood. In this study, we developed a dual-color exosome labeling strategy that simultaneously labels the external and internal structures of exosomes with quantum dots to enable in situ monitoring of the transport process of vExos in live cells using the single-particle tracking technique. Our finding revealed that vExos contains the complete influenza A virus (IAV) genome and viral ribonucleoprotein complexes (vRNPs) proteins but lacks viral envelope proteins. Notably, these vExos have the ability to infect cells and produce progeny viruses. We also found that vExos are transported in three stages, slow-fast-slow, and move to the perinuclear region via microfilaments and microtubules. About 30% of internalized vExos shed the external membrane and release the internal vRNPs into the cytoplasm by fusion with endolysosomes. This study suggested that vExos plays a supporting role in IAV infection by assisting with IAV propagation in a virus-independent manner. It emphasizes the need to consider the infectious potential of vExos and draws attention to the potential risk of exosomes produced by viral infections.


Assuntos
Exossomos , Vírus da Influenza A , Influenza Humana , Orthomyxoviridae , Humanos , Exossomos/metabolismo , Endossomos/metabolismo , Proteínas Virais/metabolismo , Replicação Viral
4.
Chin J Integr Med ; 30(2): 99-106, 2024 Feb.
Artigo em Inglês | MEDLINE | ID: mdl-37943487

RESUMO

OBJECTIVE: To assess the risk of aristolochic acid (AA)-associated cancer in patients with AA nephropathy (AAN). METHODS: A retrospective study was conducted on patients diagnosed with AAN at Peking University First Hospital from January 1997 to December 2014. Long-term surveillance and follow-up data were analyzed to investigate the influence of different factors on the prevalence of cancer. The primary endpoint was the incidence of liver cancer, and the secondary endpoint was the incidence of urinary cancer during 1 year after taking AA-containing medication to 2014. RESULTS: A total of 337 patients diagnosed with AAN were included in this study. From the initiation of taking AA to the termination of follow-up, 39 patients were diagnosed with cancer. No cases of liver cancer were observed throughout the entire follow-up period, with urinary cancer being the predominant type (34/39, 87.17%). Logistic regression analysis showed that age, follow-up period, and diabetes were potential risk factors, however, the dosage of the drug was not significantly associated with urinary cancer. CONCLUSIONS: No cases of liver cancer were observed at the end of follow-up. However, a high prevalence of urinary cancer was observed in AAN patients. Establishing a direct causality between AA and HCC is challenging.


Assuntos
Ácidos Aristolóquicos , Carcinoma Hepatocelular , Nefropatias , Neoplasias Hepáticas , Humanos , Estudos Retrospectivos , Incidência , Neoplasias Hepáticas/epidemiologia , Nefropatias/induzido quimicamente , Ácidos Aristolóquicos/efeitos adversos
6.
Zhongguo Gu Shang ; 36(11): 1085-90, 2023 Nov 25.
Artigo em Chinês | MEDLINE | ID: mdl-38012880

RESUMO

OBJECTIVE: To investigate the relationship between serum matrix metalloproteinase-1(MMP-1) and matrix metalloproteinase-2(MMP-2) and the formation of deep venous thrombosis(LDVT) in lower extremity patients after surgery for lower extremity fracture, and to analyze the value of MMP-1 and MMP-2 in predicting the occurrence of LDVT after lower extremity fracture. METHODS: From June 2018 to December 2021, 352 patients who planned to receive surgical treatment of lower limb fracture in our hospital were selected as the research objects. Venous blood was collected at 1, 2 and 3 days after surgery, respectively, and serum MMP-1 and MMP-2 levels were detected. The incidence of LDVT during hospitalization was analyzed, and the risk factors of postoperative LDVT in patients with lower limb fracture surgery and the predictive value of MMP-1 and MMP-2 for LDVT were analyzed. RESULTS: LDVT occurred in 40 patients (LDVT group), the incidence of LDVT was 11.36%, and 312 patients did not occurred(no occurred group). The serum levels of MMP-1 and MMP-2 in LDVT group increased gradually after surgery; the serum levels of MMP-1 and MMP-2 in the no occurred group increased slightly after surgery at 2 days and then decreased at 3 days after surgery (P<0.01);the serum levels of MMP-1 and MMP-2 in LDVT group were higher than those in the no occurred group at 2 days and 3 days after surgery (P<0.05). Serum levels of MMP-1 and MMP-2 were positively correlated with serum levels of interleukin-6 (IL-6), IL-8 and tumor necrosis factor -α (TNF-α) in LDVT patients at 2 days and 3 days postoperatively (P<0.05). Operative time, MMP-1 and MMP-2 postoperative 3 days were related to the occurrence of LDVT after lower limb fracture (P<0.01). The area under the curve(AUC) predicted by MMP-1 and MMP-2 postoperative 3 days for LDVT after lower limb fracture was 0.738 and 0.744 respectively, and the AUC predicted by combined MMP-1 and MMP-2 was 0.910, which was higher than that predicted by single indicator(Z=2.819 and 2.025, P<0.05). CONCLUSION: High levels of MMP-1 and MMP-2 after lower extremity fracture are closely related to the occurrence of LDVT, and 3 d mMP-1 and MMP-2 after surgery maybe used as evaluation indexes for LDVT risk prediction.


Assuntos
Fraturas Ósseas , Metaloproteinase 1 da Matriz , Metaloproteinase 2 da Matriz , Trombose Venosa , Humanos , Extremidade Inferior/cirurgia , Metaloproteinase 1 da Matriz/sangue , Metaloproteinase 2 da Matriz/sangue , Fatores de Risco , Trombose Venosa/epidemiologia , Trombose Venosa/etiologia , Fraturas Ósseas/cirurgia
7.
Epilepsia ; 64(10): 2667-2678, 2023 Oct.
Artigo em Inglês | MEDLINE | ID: mdl-37522416

RESUMO

OBJECTIVE: Bone metabolism can be influenced by a range of factors. We selected children with self-limited epilepsy with centrotemporal spikes (SeLECTS) and lifestyles similar to those of healthy children to control for the confounding factors that may influence bone metabolism. We aimed to identify the specific effects of epilepsy and/or anti-seizure medications (ASMs) on bone metabolism. METHODS: Patients with SeLECTS were divided into an untreated group and a monotherapy group, and the third group was a healthy control group. We determined the levels of various biochemical markers of bone metabolism, including procollagen type I nitrogenous propeptide (PINP), alkaline phosphatase (ALP), osteocalcin (OC), collagen type I cross-linked C-telopeptide (CTX), calcium, magnesium, phosphorus, parathyroid hormone (PTH), and vitamin D3 (VD3 ). RESULTS: A total of 1487 patients (from 19 centers) were diagnosed with SeLECTS; 1032 were analyzed, including 117 patients who did not receive any ASMs (untreated group), 643 patients who received only one ASM (monotherapy group), and 272 children in the healthy control group. Except for VD3 , other bone metabolism of the three groups were different (p < .001). Bone metabolism was significantly lower in the untreated group than the healthy control group (p < .05). There were significant differences between the monotherapy and healthy control group in the level of many markers. However, when comparing the monotherapy and untreated groups, the results were different; oxcarbazepine, levetiracetam, and topiramate had no significant effect on bone metabolism. Phosphorus and magnesium were significantly lower in the valproic acid group than the untreated group (adjusted p < .05, Cliff's delta .282-.768). CTX was significantly higher in the lamotrigine group than in the untreated group (adjusted p = .012, Cliff's delta = .316). SIGNIFICANCE: Epilepsy can affect many aspects of bone metabolism. After controlling epilepsy and other confounders that affect bone metabolism, we found that the effects of ASMs on bone metabolism differed. Oxcarbazepine, levetiracetam, and topiramate did not affect bone metabolism, and lamotrigine corrected some of the abnormal markers of bone metabolism in patients with epilepsy.

8.
Front Immunol ; 14: 1143181, 2023.
Artigo em Inglês | MEDLINE | ID: mdl-37187741

RESUMO

Background: Secondary hemophagocytic lymphohistiocytosis (HLH) is a rare, life-threatening disease of immune hyperactivation that arises in the context of infectious, inflammatory, or neoplastic triggers. The aim of this study was to establish a predictive model for the timely differential diagnosis of the original disease resulting in HLH by validating clinical and laboratory findings to further improve the efficacy of therapeutics for HLH. Methods: We retrospectively enrolled 175 secondary HLH patients in this study, including 92 patients with hematologic disease and 83 patients with rheumatic disease. The medical records of all identified patients were retrospectively reviewed and used to generate the predictive model. We also developed an early risk score using multivariate analysis weighted points proportional to the ß regression coefficient values and calculated its sensitivity and specificity for the diagnosis of the original disease resulting in HLH. Results: The multivariate logistic analysis revealed that lower levels of hemoglobin and platelets (PLT), lower levels of ferritin, splenomegaly and Epstein-Barr virus (EBV) positivity were associated with hematologic disease, but young age and female sex were associated with rheumatic disease. The risk factors for HLH secondary to rheumatic diseases were female sex [OR 4.434 (95% CI, 1.889-10.407), P =0.001], younger age [OR 6.773 (95% CI, 2.706-16.952), P<0.001], higher PLT level [OR 6.674 (95% CI, 2.838-15.694), P<0.001], higher ferritin level [OR 5.269 (95% CI, 1.995-13.920), P =0.001], and EBV negativity [OR 27.656 (95% CI, 4.499-169.996), P<0.001]. The risk score included assessments of female sex, age, PLT count, ferritin level and EBV negativity, which can be used to predict HLH secondary to rheumatic diseases with an AUC of 0.844 (95% CI, 0.836~0.932). Conclusion: The established predictive model was designed to help clinicians diagnose the original disease resulting in secondary HLH during routine practice, which might be improve prognosis by enabling the timely treatment of the underlying disease.


Assuntos
Infecções por Vírus Epstein-Barr , Linfo-Histiocitose Hemofagocítica , Doenças Reumáticas , Humanos , Feminino , Masculino , Linfo-Histiocitose Hemofagocítica/etiologia , Linfo-Histiocitose Hemofagocítica/complicações , Infecções por Vírus Epstein-Barr/diagnóstico , Herpesvirus Humano 4 , Estudos Retrospectivos , Doenças Reumáticas/complicações
9.
Ying Yong Sheng Tai Xue Bao ; 34(4): 1073-1082, 2023 Apr.
Artigo em Inglês | MEDLINE | ID: mdl-37078327

RESUMO

The acceleration of urbanization and the frequent occurrence of natural disasters have led to increasingly fragmented habitats and decreased ecological connectivity, which in turn hinder rural sustainable development. Constructing ecological networks is a key direction in the spatial planning. By strengthening source protection, corridor construction, and ecological control, it can effectively alleviate the contradiction between regional ecological and economic development imbalance and promote biodiversity enhancement. With Yanqing District as an example, we constructed the ecological network by means of the morphological spatial pattern analysis, the connectivity analysis software, and the minimum cumulative resistance model. We analyzed various network elements from a county perspective, and provide suggestions for the development of towns. The results showed that the ecological network of Yanqing District as a whole presented the distribution characteristics of "the Mountain and the Plain". A total of 12 ecological sources were identified, covering an area of 1085.54 km2, accounting for 54.4% of the total area. 66 ecological corridors were screened with a total length of 1057.18 km, including 21 important corridors and 45 general corridors, with the length of which accounting for 32.6% and 67.4%, respectively. 27 first-class ecological nodes and 86 second-class ecological nodes were identified, which were concentrated in "the Mountain" such as Qianjiadian and Zhenzhuquan. The distribution of ecological networks in different towns was closely related to their geographical environment and development orientation. The towns such as Qianjiadian and Zhenzhuquan were located in "the Mountain", covering a wide range of ecological sources and corridors. Strengthening protection of ecological source was the focus of network construction, which can promote the coordinated development of ecology and tourism in towns. The towns such as Liubinbao and Zhangshanying were located at the junction of "the Mountain-Plain", hence strengthening corridor connectivity was the main direction of network construction, which could promote the construction of ecological landscape in towns. The towns such as Yanqing and Kangzhuang were located in the "the Plain", with serious landscape fragmentation due to the lack of ecological sources and corridors. Those towns need to build green livable towns through increasing ecological nodes and strengthening ecological restoration. This study enriched the construction of ecological networks at the county scale, explored the interface with spatial planning, strengthened ecological restoration and ecological control, which had reference value for promoting the sustainable development of towns and the construction of a multi-scale ecological network.


Assuntos
Conservação dos Recursos Naturais , Ecologia , Pequim , Ecossistema , Biodiversidade , China
10.
J Virol ; 97(1): e0146722, 2023 01 31.
Artigo em Inglês | MEDLINE | ID: mdl-36475768

RESUMO

Assembly of the adenovirus capsid protein hexon depends on the assistance of the molecular chaperone L4-100K. However, the chaperone mechanisms remain unclear. In this study, we found that L4-100K was involved in the hexon translation process and could prevent hexon degradation by the proteasome in cotransfected human cells. Two nonadjacent domains, 84-133 and 656-697, at the N-terminal and C-terminal regions of human adenovirus type 5 L4-100K, respectively, were found to be crucial and cooperatively responsible for hexon trimer expression and assembly. These two chaperone-related domains were conserved in the sequence of L4-100K and in the function of hexon assembly across different adenovirus serotypes. Different degrees of cross-activity of hexon trimerization with different serotypes were detected in subgroups B, C, and D, which were proven to be controlled by the interaction between the C-terminal chaperone-related domain of L4-100K and hypervariable regions (HVR) of hexon. Additionally, HVR-chimeric hexon mutants were successfully assembled with the assistance of the 1-697 mutant. Structural analysis of 656-697 by nuclear magnetic resonance and structural prediction of L4-100K using Robetta showed that the two conserved domains are mainly composed of α-helices and are located on the surface of the highly folded core region. Our research provides a more complete understanding of hexon assembly and guidance for the development of hexon-chimeric adenovirus vectors that will be safer, smarter, and more efficient. IMPORTANCE Adenovirus vectors have been widely used in clinical trials of vaccines and gene therapy, although some deficiencies remain. Chimeric modification of the hexon was expected to improve the potency of preexisting immune evasion and targeting, but in many cases, viral packaging is prevented by the inability of the chimeric hexon to assemble correctly. So far, few studies have examined the mechanisms of hexon trimer assembly. Here, we show how the chaperone protein L4-100K contributes to the assembly of the adenovirus capsid protein hexon, and these data will provide a guide for novel adenovirus vector design and development, as we desired.


Assuntos
Adenovírus Humanos , Chaperonas Moleculares , Proteínas não Estruturais Virais , Humanos , Adenovírus Humanos/genética , Adenovírus Humanos/metabolismo , Capsídeo/metabolismo , Proteínas do Capsídeo/metabolismo , Chaperonas Moleculares/genética , Chaperonas Moleculares/metabolismo , Proteínas não Estruturais Virais/genética , Proteínas não Estruturais Virais/metabolismo
11.
China Tropical Medicine ; (12): 529-2023.
Artigo em Chinês | WPRIM (Pacífico Ocidental) | ID: wpr-979747

RESUMO

@#Abstract: Objective To master the condition of cockroach population distribution, seasonal dynamics, cockroach density for different habitat, and to provide a basis for developing cockroach control strategies. Methods Six types of surveillance sites, including residential areas, hotels, restaurants, supermarkets, hospitals and farm product markets, were set up in 14 cities in Liaoning to monitor cockroaches using the sticky-trap method. The cockroach surveillance data from vector surveillance sites in fourteen cities of Liaoning Province in 2021 were collected and statistically analyzed using Excel 2010 and SPSS 23.0 software. The density and species composition of cockroaches were analyzed, and the density difference and seasonal dynamics trend of cockroaches in different habitats were compared. Results A total of 3 031 cockroaches were captured in 2021, of which Blattella germanica accounted for 94.66% (2 869/3 031) and was the dominant population. The total density of cockroaches was 0.230 0 cockroaches per sheet (3 031/13 234) and the total infestation rate of cockroaches was 5.59% (562/10 052). The density and infestation rate of cockroaches in different habitats were in the order of farm product markets, restaurants, and hotels and the difference in infestation rate between habitats was statistically significant (χ2=168.327, P<0.05). The seasonal dynamics trend of cockroach density and disoperation rate showed a unimodal curve, and the peaks were distributed in July. The seasonal dynamics of cockroach density and disoperation rate in different habitats showed a unimodal curve in the habitats of farm product markets, supermarkets, hotels, hospitals and residential areas all, while the habitats of restaurants were close to a double peak curve. Conclusions B. germanica is the dominant species of cockroaches in Liaoning Province in 2021. Compared with 2020 the density and disoperation rate of cockroach in 2021 showed a slight downward trend, and the seasonal dynamics trend of cockroach density and disoperation rate showed a unimodal curve. The farm product markets are the key places for cockroach prevention and control. According to the seasonal fluctuation trends in cockroach density and infestation rate in different habitats, comprehensive prevention and control measures should be taken before the peak periods to reduce cockroach density and control diseases.

12.
Ying Yong Sheng Tai Xue Bao ; 34(12): 3373-3384, 2023 Dec.
Artigo em Chinês | MEDLINE | ID: mdl-38511377

RESUMO

Under the background of the carbon peaking and carbon neutrality goals, the evolution of the spatiotemporal pattern of carbon storage has recently emerged as a research hotspot. The change in land use and land cover (LULC) is the primary driver of carbon storage changes. Understanding the spatiotemporal variations of LULC and carbon storage at the small scale of district and county level and proposing strategies to improve carbon sink, will contribute to the ecological conservation, restoration and sustainable development of districts or counties. With Yanqing District in Beijing as an example, we calculated carbon storage from 1990 to 2020 based on the InVEST model and used the PLUS model to predict LULC type changes under three scenarios (natural growth, ecological conservation and economic development) from 2020 to 2050. We further predicted the carbon storage and proposed mea-sures to improve carbon sink. The results showed that the key LULC change in Yanqing between 1990 and 2020 were the conversion of 88.9% of grassland to forest, 50.1% of farmland to forest, and 39.5% of cropland to impervious surface. The total carbon storage showed an upward trend, with an increase of 3.34×106 Mg. The spatial distribution of carbon storage presented "high in the northeast, low in the southwest, and high in the mountainous areas, low in the riverine areas." The increase in forest and the decrease in grassland were the main reasons for the increase and decrease in carbon storage, respectively. Between 2020 and 2050, the ecological restoration efforts under the ecological protection scenario increased, and the probability of other LULCs transforming into forest increased, resulting in a 5.8% increase in carbon storage, which had the highest increase and carbon storage under the three scenarios. High-value carbon storage areas were concentrated in the northeast, northwest, and south of Yanqing District, basically corresponding to the mountainous regions of Yanqing with high forest coverage, and the low-value areas generally corresponded to the plains with high development intensity and low forest coverage. We could implement comprehensive ecological protection and restoration measures, including forest and grassland ecosystem protection, water environment ecological restoration, farmland ecological restoration, to promote sustainable development in Yanqing District and to achieve the "dual carbon" goal.


Assuntos
Sequestro de Carbono , Ecossistema , Pequim , Carbono , Desenvolvimento Econômico , Florestas , Conservação dos Recursos Naturais , China
13.
World J Clin Cases ; 11(36): 8519-8526, 2023 Dec 26.
Artigo em Inglês | MEDLINE | ID: mdl-38188217

RESUMO

BACKGROUND: Cholecystoenteric fistula (CEF) involves the formation of a spontaneous anomalous tract between the gallbladder and the adjacent gastrointestinal tract. Chronic gallbladder inflammation can lead to tissue necrosis, perforation, and fistulogenesis. The most prevalent cause of CEF is chronic cholelithiasis, which rarely results from malignancy. Because the symptoms and laboratory findings associated with CEF are nonspecific, the condition is often misdiagnosed, presenting a challenge to the surgeon when detected intraoperatively. Therefore, a preoperative diagnosis of CEF is crucial. CASE SUMMARY: We present the case of a 57-year-old male with advanced gallbladder cancer (GBC) who arrived at the emergency room with persistent vomiting, abdominal pain, and diarrhea. An abdominopelvic computed tomography scan revealed a contracted gallbladder with bubbles in the fundus connected to the second portion of the duodenum and transverse colon. We suspected that GBC had invaded the adjacent gastrointestinal tract through a cholecystoduodenal fistula (CDF) or a cholecystocolonic fistula (CCF). He underwent multiple examinations, including esophagogastroduodenoscopy, an upper gastrointestinal series, colonoscopy, and magnetic resonance cholangiopancreatography; the results of these tests confirmed a diagnosis of synchronous CDF and CCF. The patient underwent a Roux-en-Y gastrojejunostomy and loop ileostomy to address the severe adhesions that were previously observed to cover the second portion of the duodenum and hepatic flexure of the colon. His symptoms improved with supportive treatment while hospitalized. He initiated oral targeted therapy with lenvatinib for further anticancer treatment. CONCLUSION: The combination of imaging and surgery can enhance preoperative diagnosis and alleviate symptoms in patients with GBC complicated by CEF.

14.
Phys Chem Chem Phys ; 24(45): 28047-28054, 2022 Nov 23.
Artigo em Inglês | MEDLINE | ID: mdl-36377512

RESUMO

Mass spectrometry measurements coupled with classical molecular dynamics (MD) simulations have been conducted in recent years to understand the final stage of ion formation in electrospray ionization (ESI). Here, to characterize the ion formation mechanism in the recently developed droplet-assisted ionization (DAI) source, MD simulations with various conditions (solute number, temperature, ions, composition) were performed to help explain DAI-based measurements. The specific binding ability of cortisone with preformed ions (ions of sodium, cesium and iodide) in evaporating nanodroplets makes the ion formation process characteristic of both the ion evaporation and charge residue models (IEM and CRM, respectively). Most preformed ions are ejected with dozens of solvent molecules to form gas-phase ions by IEM, while clusters of one or more cortisone molecules with one or more preformed ions remain in the evaporating droplet to form gas-phase ions by CRM. As the ratio of cortisone molecules to preformed ions increases, the number of preformed ions held in the droplet without ejection by the IEM increases. In other words, increasing the molecular solute to preformed ion ratio in the droplet increases the fraction of gas-phase ions formed by CRM relative to IEM. The increase in CRM relative to IEM is accompanied by an increase in the calculated activation energy barrier, which can explain the activation energy measurements by DAI, where droplets without preformed ions exhibit higher activation energies for gas-phase ion formation than droplets containing large numbers of preformed ions.


Assuntos
Cortisona , Espectrometria de Massas por Ionização por Electrospray/métodos , Simulação de Dinâmica Molecular , Íons , Solventes/química , Soluções
15.
Nat Commun ; 13(1): 6067, 2022 Oct 14.
Artigo em Inglês | MEDLINE | ID: mdl-36241616

RESUMO

Atmospheric aerosol nucleation contributes to approximately half of the worldwide cloud condensation nuclei. Despite the importance of climate, detailed nucleation mechanisms are still poorly understood. Understanding aerosol nucleation dynamics is hindered by the nonreactivity of force fields (FFs) and high computational costs due to the rare event nature of aerosol nucleation. Developing reactive FFs for nucleation systems is even more challenging than developing covalently bonded materials because of the wide size range and high dimensional characteristics of noncovalent hydrogen bonding bridging clusters. Here, we propose a general workflow that is also applicable to other systems to train an accurate reactive FF based on a deep neural network (DNN) and further bridge DNN-FF-based molecular dynamics (MD) with a cluster kinetics model based on Poisson distributions of reactive events to overcome the high computational costs of direct MD. We found that previously reported acid-base formation rates tend to be significantly underestimated, especially in polluted environments, emphasizing that acid-base nucleation observed in multiple environments should be revisited.

16.
Mov Disord ; 37(9): 1807-1816, 2022 09.
Artigo em Inglês | MEDLINE | ID: mdl-36054272

RESUMO

BACKGROUND: The diagnostic criteria for Parkinson's disease (PD) remain complex, which is especially problematic for nonmovement disorder experts. A test is required to establish a diagnosis of PD with improved accuracy and reproducibility. OBJECTIVE: The study aimed to investigate the sensitivity and specificity of tests using sniffer dogs to diagnose PD. METHODS: A prospective, diagnostic case-control study was conducted in four tertiary medical centers in China to evaluate the accuracy of sniffer dogs to distinguish between 109 clinically established medicated patients with PD, 654 subjects without PD, 37 drug-naïve patients with PD, and 185 non-PD controls. The primary outcomes were sensitivity and specificity of sniffer dog's identification. RESULTS: In the study with patients who were medicated, when two or all three sniffer dogs yielded positive detection results in a sample tested, the index test sensitivity, specificity, and positive and negative likelihood ratios were 91% (95% CI: 84%-96%), 95% (95% CI: 93%-97%), and 19.16 (95% CI: 13.52-27.16) and 0.10 (95% CI: 0.05-0.17), respectively. The corresponding sensitivity, specificity, and positive and negative likelihood ratios in patients who were drug-naïve were 89% (95% CI: 75%-96%), 86% (95% CI: 81%-91%), and 6.6 (95% CI: 4.51-9.66) and 0.13 (95% CI: 0.05-0.32), respectively. CONCLUSIONS: Tests using sniffer dogs may be a useful, noninvasive, fast, and cost-effective method to identify patients with PD in community screening and health prevention checkups as well as in neurological practice. © 2022 International Parkinson and Movement Disorder Society.


Assuntos
Doença de Parkinson , Animais , Estudos de Casos e Controles , Cães , Humanos , Doença de Parkinson/diagnóstico , Estudos Prospectivos , Reprodutibilidade dos Testes , Sensibilidade e Especificidade , Cães Trabalhadores
17.
Small ; 18(43): e2105169, 2022 Oct.
Artigo em Inglês | MEDLINE | ID: mdl-35913499

RESUMO

Sodium-ion batteries (SIBs) are considered as a promising large-scale energy storage system owing to the abundant and low-cost sodium resources. However, their practical application still needs to overcome some problems like slow redox kinetics and poor capacity retention rate. Here, a high-performance ZnSe/carbon fibers (ZnSe-CFs) anode is demonstrated with high electrons/Na+ transport efficiency for sodium-ion half/full batteries by engineering ZnSe/C heterostructure. The electrochemical behavior of the ZnSe-CFs heterostructure anode is deeply studied via in situ characterizations and theoretical calculations. Phase conversion is revealed to accelerate the "Zn-escape" effect for the formation of robust solid electrolyte interphase (SEI). This leads to the ZnSe-CFs delivering a superior rate performance of 206 mAh g-1 at 1500 mA g-1 for half battery and an initial discharge capacity of 197.4 mAh g-1 at a current density of 1 A g-1 for full battery. The work here heralds a promising strategy to synthesize advanced heterostructured anodes for SIBs, and provides the guidance for a better understanding of phase conversion anodes.

18.
J Colloid Interface Sci ; 619: 42-50, 2022 Aug.
Artigo em Inglês | MEDLINE | ID: mdl-35367924

RESUMO

Metal sulfides have attracted much attentions as anode materials for lithium-ion batteries (LIBs) because of the high theoretical capacity. However, the poor electronic conductivity and large volume variation usually give rise to the rapid capacity decay and undesirable rate performance, severely hampering their practical application. Herein, a gradient selenium-doped hollow sandwich structured zinc sulfide/carbon (ZnS/C) composite (Se-HSZC) is designed and fabricated as long life-span and stable anode material for LIBs. The gradient Se-doping enhances the interfacial charge transfer in Se-HSZC, while the unique double carbon shell sandwich structure further greatly reduces the volume expansion and ensures the electron fast transportation. Consequently, the Se-HSZC anode presents outstanding rate capability (654 mAh g-1 at 2 A g-1) with remarkable reversible capacity (567 mAh g-1 after 1500 cycles at 4 A g-1) for the half battery. In particular, a reversible capacity of 457 mAh g-1 at 0.5 A g-1 is achieved after 50 cycles for the full battery with LiNi0.6Co0.2Mn0.2O2 as cathode. This work offers a promising design route of novel metal sulfides nanostructures for high performance LIBs.

19.
ACS Nano ; 16(4): 6634-6645, 2022 Apr 26.
Artigo em Inglês | MEDLINE | ID: mdl-35352548

RESUMO

Poly(ethylene glycol) (PEG) is the most widely used polymer to decorate inorganic nanoparticles (NPs) by the "grafting-to" method for antifouling properties. PEG also shows diverse supramolecular interactions with nanoparticle surfaces and polar molecules, suggesting that the physisorption between PEG chains and NPs cannot be ignored in the "grafting-to" process. However, the effect of physisorption of PEG to NPs on the process of chemisorption has been rarely studied. Herein, we report that unfunctionalized PEG is physically adsorbed on various NPs by polyvalent supramolecular interactions, adopting "loop-and-train-tail" conformations. We investigated the effect of molecular weight of PEG and ligands of the NPs on the conformation of PEG chains by experimental methods and simulation. It is demonstrated that the physisorption of PEG on NPs can facilitate the chemisorption in the initial stages but delays it in the later stages during the "grafting-to" process. This work provides a deeper understanding of the conformation of physisorbed PEG on NPs and the relationship between physisorption and chemisorption.

20.
Nanoscale ; 13(28): 12212-12222, 2021 Jul 28.
Artigo em Inglês | MEDLINE | ID: mdl-34231634

RESUMO

Water, the most important molecule on the Earth, possesses many essential and unique physical properties that are far from completely understood, partly due to serious difficulties in identifying the precise microscopic structures of water. Hence, identifying the structures of water nanoclusters is a fundamental and challenging issue for studies on the relationship between the macroscopic physical properties of water and its microscopic structures. For large-scale simulations (at the level of nm and ns) of water nanoclusters, a calculation method with simultaneous accuracy at the level of quantum chemistry and efficiency at the level of an empirical potential method is in great demand. Herein, a machine-learning (ML) water model was utilized to explore the microscopic structural features at different length scales for water nanoclusters with a size up to several nm. The ML water model can be employed to efficiently predict the structures of water nanoclusters with a similar accuracy to that of density functional theory and with substantially lower computational resource demands. To validate the low-lying structure search results with experimental spectral results, an ML water model combined with velocity autocorrelation function analysis was used to simulate the vibrational spectra of water nanoclusters with up to thousands of water molecules. By comparing the simulated and experimentally recorded vibrational spectra, the atomic structures determined by a simulation based on the ML water model are all verified. To demonstrate its ability to represent water's structural evolution at large length and time scales, the ML water model was employed to model the structural evolution during the crystal-liquid transition, and the phase transition temperatures of water clusters with different sizes were precisely predicted. The ML water model provides an efficient theoretical calculation tool for exploring the structures and physical properties of water and their relationships, especially for clusters with relatively large sizes and processes with relatively long durations.

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