Your browser doesn't support javascript.
loading
Mostrar: 20 | 50 | 100
Resultados 1 - 20 de 190
Filtrar
Más filtros

Banco de datos
País/Región como asunto
Tipo del documento
Intervalo de año de publicación
1.
Nucleic Acids Res ; 52(W1): W489-W497, 2024 Jul 05.
Artículo en Inglés | MEDLINE | ID: mdl-38752486

RESUMEN

Kinase-targeted inhibitors hold promise for new therapeutic options, with multi-target inhibitors offering the potential for broader efficacy while minimizing polypharmacology risks. However, comprehensive experimental profiling of kinome-wide activity is expensive, and existing computational approaches often lack scalability or accuracy for understudied kinases. We introduce KinomeMETA, an artificial intelligence (AI)-powered web platform that significantly expands the predictive range with scalability for predicting the polypharmacological effects of small molecules across the kinome. By leveraging a novel meta-learning algorithm, KinomeMETA efficiently utilizes sparse activity data, enabling rapid generalization to new kinase tasks even with limited information. This significantly expands the repertoire of accurately predictable kinases to 661 wild-type and clinically-relevant mutant kinases, far exceeding existing methods. Additionally, KinomeMETA empowers users to customize models with their proprietary data for specific research needs. Case studies demonstrate its ability to discover new active compounds by quickly adapting to small dataset. Overall, KinomeMETA offers enhanced kinome virtual profiling capabilities and is positioned as a powerful tool for developing new kinase inhibitors and advancing kinase research. The KinomeMETA server is freely accessible without registration at https://kinomemeta.alphama.com.cn/.


Asunto(s)
Internet , Polifarmacología , Inhibidores de Proteínas Quinasas , Proteínas Quinasas , Inhibidores de Proteínas Quinasas/farmacología , Inhibidores de Proteínas Quinasas/química , Proteínas Quinasas/metabolismo , Proteínas Quinasas/química , Proteínas Quinasas/genética , Humanos , Programas Informáticos , Algoritmos , Inteligencia Artificial , Descubrimiento de Drogas/métodos
2.
J Am Chem Soc ; 146(22): 15411-15419, 2024 Jun 05.
Artículo en Inglés | MEDLINE | ID: mdl-38780106

RESUMEN

Tuning the properties of materials by using external stimuli is crucial for developing versatile smart materials. Strong coupling among the order parameters within a single-phase material constitutes a potent foundation for achieving precise property control. However, cross-coupling is fairly weak in most single materials. Leveraging first-principles calculations, we demonstrate a layered mixed anion compound MoBr2O2 that exhibits electric-field switchable spontaneous polarization and ultrastrong coupling between polar distortion and electronic structures as well as optical properties. It offers feasible avenues of achieving tunable Rashba spin-splitting, electrochromism, thermochromism, photochromism, and nonlinear optics by applying an external electric field to a single domain sample and heating, as well as intense light illumination. Additionally, it exhibits an exceptionally large photostrictive effect. These findings not only showcase the feasibility of achieving multiple order parameter coupling within a single material but also pave the way for comprehensive applications based on property control, such as energy harvesting, information processing, and ultrafast control.

3.
Environ Res ; 250: 118376, 2024 Jun 01.
Artículo en Inglés | MEDLINE | ID: mdl-38354891

RESUMEN

Antibiotic mycelial dreg (AMD) has been categorized as hazardous waste due to the high residual hazardous contaminants. Inappropriate management and disposal of AMD can cause potential environmental and ecological risks. In this study, the potential of pleuromutilin mycelial dreg (PMD) as a novel feedstock for preparing tetracycline hydrochloride (TC) adsorbent was explored to achieve safe management of PMD. The results suggested that residual hazardous contaminants were completely eliminated after pyrolysis. With the increase of pyrolysis temperature, the yields, H/C, O/C, (O + N)/C, and pore size in PMD-derived biochars (PMD-BCs) decreased, while BET surface area and pore volume increased, resulting in the higher stability of the PMD-BCs prepared from higher temperatures. The TC adsorption of the PMD-BCs increased from 27.3 to 46.9 mg/g with the increase of the pyrolysis temperature. Surprisingly, pH value had a strong impact on the TC adsorption, the adsorption capacity of BC-450 increased from 6.5 to 71.1 mg/g when the solution pH value increased from 2 to 10. Lewis acid-base interaction, pore filling, π-π interaction, hydrophobic interaction, and charge-assisted hydrogen bond (CAHB) are considered to drive the adsorption. This work provides a novel pathway for the concurrent detoxification and reutilization of AMD.


Asunto(s)
Antibacterianos , Carbón Orgánico , Carbón Orgánico/química , Adsorción , Tetraciclina/química , Frío , Micelio , Pirólisis
4.
J Nanobiotechnology ; 22(1): 440, 2024 Jul 27.
Artículo en Inglés | MEDLINE | ID: mdl-39061065

RESUMEN

Inflammatory factors and reactive oxygen species (ROS) are risk factors for atherosclerosis. Many existing therapies use ROS-sensitive delivery systems to alleviate atherosclerosis, which achieved certain efficacy, but cannot eliminate excessive ROS. Moreover, the potential biological safety concerns of carrier materials through chemical synthesis cannot be ignored. Herein, an amphiphilic low molecular weight heparin- lipoic acid conjugate (LMWH-LA) was used as a ROS-sensitive carrier material, which consisted of injectable drug molecules used clinically, avoiding unknown side effects. LMWH-LA and curcumin (Cur) self-assembled to form LLC nanoparticles (LLC NPs) with LMWH as shell and LA/Cur as core, in which LMWH could target P-selectin on plaque endothelial cells and competitively block the migration of monocytes to endothelial cells to inhibit the origin of ROS and inflammatory factors, and LA could be oxidized to trigger hydrophilic-hydrophobic transformation and accelerate the release of Cur. Cur released within plaques further exerted anti-inflammatory and antioxidant effects, thereby suppressing ROS and inflammatory factors. We used ultrasound imaging, pathology and serum analysis to evaluate the therapeutic effect of nanoparticles on atherosclerotic plaques in apoe-/- mice, and the results showed that LLC showed significant anti-atherosclerotic effects. Our finding provided a promising therapeutic nanomedicine for the treatment of atherosclerosis.


Asunto(s)
Antiinflamatorios , Aterosclerosis , Curcumina , Nanopartículas , Placa Aterosclerótica , Especies Reactivas de Oxígeno , Animales , Especies Reactivas de Oxígeno/metabolismo , Ratones , Curcumina/farmacología , Curcumina/química , Aterosclerosis/tratamiento farmacológico , Nanopartículas/química , Antiinflamatorios/farmacología , Antiinflamatorios/química , Humanos , Placa Aterosclerótica/tratamiento farmacológico , Ácido Tióctico/química , Ácido Tióctico/farmacología , Heparina de Bajo-Peso-Molecular/farmacología , Heparina de Bajo-Peso-Molecular/química , Heparina de Bajo-Peso-Molecular/uso terapéutico , Ratones Endogámicos C57BL , Inflamación/tratamiento farmacológico , Células Endoteliales/efectos de los fármacos , Células Endoteliales/metabolismo , Masculino , Selectina-P/metabolismo , Portadores de Fármacos/química , Antioxidantes/farmacología , Antioxidantes/química
5.
Bioinformatics ; 38(3): 792-798, 2022 01 12.
Artículo en Inglés | MEDLINE | ID: mdl-34643666

RESUMEN

MOTIVATION: The acid dissociation constant (pKa) is a critical parameter to reflect the ionization ability of chemical compounds and is widely applied in a variety of industries. However, the experimental determination of pKa is intricate and time-consuming, especially for the exact determination of micro-pKa information at the atomic level. Hence, a fast and accurate prediction of pKa values of chemical compounds is of broad interest. RESULTS: Here, we compiled a large-scale pKa dataset containing 16 595 compounds with 17 489 pKa values. Based on this dataset, a novel pKa prediction model, named Graph-pKa, was established using graph neural networks. Graph-pKa performed well on the prediction of macro-pKa values, with a mean absolute error around 0.55 and a coefficient of determination around 0.92 on the test dataset. Furthermore, combining multi-instance learning, Graph-pKa was also able to automatically deconvolute the predicted macro-pKa into discrete micro-pKa values. AVAILABILITY AND IMPLEMENTATION: The Graph-pKa model is now freely accessible via a web-based interface (https://pka.simm.ac.cn/). SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.


Asunto(s)
Redes Neurales de la Computación , Agua , Agua/química
6.
Am J Nephrol ; 54(11-12): 451-470, 2023.
Artículo en Inglés | MEDLINE | ID: mdl-37793354

RESUMEN

INTRODUCTION: Dysbiosis of the intestinal microbiome and related metabolites have been observed in chronic kidney disease, yet their roles in idiopathic membranous nephropathy (IMN) are poorly understood. METHODS: In this study, we describe the variation of intestinal bacteria and fecal metabolites in patients with IMN in Chinese population. Stool samples were collected from 41 IMN patients at the beginning of diagnosis confirmation and 41 gender- and age-matched healthy control (HC). Microbial communities are investigated by sequencing of 16S rRNA genes and functional profiles predicted using Tax4Fun, and the correlation between intestinal bacteria and IMN clinical characteristics is also analyzed. Untargeted metabolomic analysis is performed to explore the relationship between colon's microbiota and fecal metabolites. RESULTS: IMN gastrointestinal microbiota demonstrates lower richness and diversity compared to HC, and exhibits a marked taxonomic and inferred functional dysbiosis when compared to HC. Some genera are closely related to the clinical parameters, such as Citrobacter and Akkermansia. Twenty characteristic microbial biomarkers are selected to establish a disease prediction model with a diagnostic accuracy of 93.53%. Fecal metabolomics shows that tryptophan metabolism is reduced in IMN patients but uremic toxin accumulation in feces is not noticeable. Fecal microbiota transplantation demonstrates that gut dysbiosis impairs gut permeability in microbiota-depleted mice and induces NOD-like receptor activation in the kidneys. CONCLUSIONS: Clarifying the changes in intestinal microbiota in IMN patients will help further know the pathogenesis of this disease, and microbiota-targeted biomarkers will provide a potentially powerful tool for diagnosing and treating IMN.


Asunto(s)
Microbioma Gastrointestinal , Glomerulonefritis Membranosa , Humanos , Ratones , Animales , Microbioma Gastrointestinal/fisiología , Disbiosis , ARN Ribosómico 16S/genética , Biomarcadores
7.
BMC Infect Dis ; 23(1): 657, 2023 Oct 05.
Artículo en Inglés | MEDLINE | ID: mdl-37798630

RESUMEN

OBJECTIVES: Arterial stiffness is a common manifestation of viral pneumonia infections, including COVID-19. Nevertheless, the relationship between the center-to-periphery arterial stiffness gradient and pulse pressure amplification (PPA) in infectious diseases remains unclear. This study aimed to investigate this relationship utilizing arterial pressure volume index (API) and arterial velocity pulse index (AVI) ratio. METHODS: API/AVI and PPA were measured in 219 participants with COVID-19 and 374 normal participants. Multiple linear regression was used to assess the association of API/AVI and PPA, and restricted cubic spline was used to investigate the non-linear relationship between API/AVI and PPA. Receiver operating characteristic curve (ROC) analysis was used to evaluate the effects of API/AVI in identifying COVID-19 infection and severe stage. RESULTS: There was a significant J-shaped relationship between API/AVI and PPA in COVID-19 group, while a M-shaped relationship was observed in normal group. API/AVI decreased rapidly as PPA decreased until API/AVI decreased slowly at PPA of 1.07, and then API/AVI decreased slowly again at PPA of 0.78. ROC results showed that API/AVI demonstrated excellent accuracy in identifying COVID-19 infection (AUC = 0.781) and a high specificity (84.88%) in identifying severe stage. CONCLUSIONS: There was a J-shaped association between the API/AVI and PPA in viral infected patients, while a M-shaped relationship in the normal participants. API/AVI is better for identifying infected and uninfected patients, with a high specificity in identifying those in severe stages of the disease. The attenuation or reversal of API/AVI may be associated with the loss of PPA coupling.


Asunto(s)
COVID-19 , Neumonía Viral , Rigidez Vascular , Humanos , Presión Sanguínea , Frecuencia Cardíaca , Neumonía Viral/diagnóstico
8.
BMC Cardiovasc Disord ; 23(1): 22, 2023 01 16.
Artículo en Inglés | MEDLINE | ID: mdl-36646995

RESUMEN

BACKGROUND AND OBJECTIVE: The new non-invasive arterial stiffness indices, arterial pressure volume index (API) is explored as a novel marker of residual stress in the wall of the peripheral muscular arteries at zero-stress state in clinical settings. The present study aimed to study the association of API with cardiovascular disease (CVD) risk in China (China-PAR). METHODS: According to China-PAR score, participants were divided into three groups: low risk (< 5%), medium risk (5-9.9%), and high risk (≥ 10.0%). API ≥ 31 was defined as high API, and the incidences of high API were compared. Logistic regression models were used to analyze the risk factors of high API and high risk China-PAR categories. The association between China-PAR and API was analyzed by restrictive cubic spline. RESULTS: The study included 4311 participants. After adjustments for confounding factors, high API was independent factor associated with high risk China-PAR categories, and the probability of high API was 1.366 times higher than that in normal API subjects. While, the independent factors associated with high API were BMI, blood pressure and heart rate. Furthermore, API had a significant U-shaped association with China-PAR. CVD risk was lowest with API of 19 units, the fastest increase at 26 units and the flattest starting point at 59 units. CONCLUSION: API, an indicator of arterial stiffness and residual stress, had a U-shaped association with China-PAR score and might play an important role in predicting CVD risk in Chinese natural populations.


Asunto(s)
Enfermedades Cardiovasculares , Hipertensión , Rigidez Vascular , Humanos , Enfermedades Cardiovasculares/diagnóstico , Enfermedades Cardiovasculares/epidemiología , Presión Arterial , Factores de Riesgo , Hipertensión/diagnóstico , Hipertensión/epidemiología , Presión Sanguínea/fisiología , Factores de Riesgo de Enfermedad Cardiaca , China/epidemiología , Rigidez Vascular/fisiología , Análisis de la Onda del Pulso
9.
Nutr Metab Cardiovasc Dis ; 33(12): 2355-2362, 2023 Dec.
Artículo en Inglés | MEDLINE | ID: mdl-37788957

RESUMEN

BACKGROUND AND AIMS: Arterial pressure-volume index (API) is a non-invasive tool for assessing small-to-medium-sized arterial stiffness. This study aimed to investigate the potential age- and sex-related differences in the API and explore the practical implications of such differences. METHODS AND RESULTS: The study analysed 7620 subjects for whom API measurements were available. Linear regression and restrictive cubic spline models were used to investigate the associations between potential risk conditions and the API. Additionally, this study employed a backward stepwise regression method to identify the independent factors associated with a high API. Middle-aged to older women had higher API values and a higher prevalence of high API than men in the same age group. However, the opposite was observed among younger individuals, with women having lower API values than men. This study also identified a J-shaped relationship between API and age, where API values began to increase at a certain age and rapidly increased after that. In women, the API started to increase at 31 years of age and rapidly increased after 54 years of age. In men, the API started to increase at 38 years of age, followed by a rapid increase after 53 years of age. CONCLUSION: This study's observation of a significant age-sex interaction in small-to-medium-sized arterial stiffening offers a valuable explanation for cardiovascular disease risk and provides important parameters for using API measurements to evaluate such risk.


Asunto(s)
Factores de Edad , Hipertensión , Factores Sexuales , Rigidez Vascular , Anciano , Femenino , Humanos , Masculino , Persona de Mediana Edad , Arterias , Presión Sanguínea , Pueblos del Este de Asia , Análisis de la Onda del Pulso/métodos , Factores de Riesgo
10.
Nucleic Acids Res ; 49(D1): D1170-D1178, 2021 01 08.
Artículo en Inglés | MEDLINE | ID: mdl-33104791

RESUMEN

One of the most prominent topics in drug discovery is efficient exploration of the vast drug-like chemical space to find synthesizable and novel chemical structures with desired biological properties. To address this challenge, we created the DrugSpaceX (https://drugspacex.simm.ac.cn/) database based on expert-defined transformations of approved drug molecules. The current version of DrugSpaceX contains >100 million transformed chemical products for virtual screening, with outstanding characteristics in terms of structural novelty, diversity and large three-dimensional chemical space coverage. To illustrate its practical application in drug discovery, we used a case study of discoidin domain receptor 1 (DDR1), a kinase target implicated in fibrosis and other diseases, to show DrugSpaceX performing a quick search of initial hit compounds. Additionally, for ligand identification and optimization purposes, DrugSpaceX also provides several subsets for download, including a 10% diversity subset, an extended drug-like subset, a drug-like subset, a lead-like subset, and a fragment-like subset. In addition to chemical properties and transformation instructions, DrugSpaceX can locate the position of transformation, which will enable medicinal chemists to easily integrate strategy planning and protection design.


Asunto(s)
Bases de Datos de Compuestos Químicos , Bases de Datos Farmacéuticas , Descubrimiento de Drogas/métodos , Drogas en Investigación/farmacología , Medicamentos bajo Prescripción/farmacología , Bibliotecas de Moléculas Pequeñas/farmacología , Receptor con Dominio Discoidina 1/antagonistas & inhibidores , Receptor con Dominio Discoidina 1/química , Receptor con Dominio Discoidina 1/metabolismo , Diseño de Fármacos , Drogas en Investigación/química , Fibrosis/tratamiento farmacológico , Humanos , Internet , Ligandos , Medicamentos bajo Prescripción/química , Bibliotecas de Moléculas Pequeñas/química , Programas Informáticos
11.
Molecules ; 28(10)2023 May 15.
Artículo en Inglés | MEDLINE | ID: mdl-37241831

RESUMEN

Antibiotics are administered to livestock at subtherapeutic levels to promote growth, and their degradation in manure is slow. High antibiotic concentrations can inhibit bacterial activity. Livestock excretes antibiotics via feces and urine, leading to their accumulation in manure. This can result in the propagation of antibiotic-resistant bacteria and antibiotic resistance genes (ARGs). Anaerobic digestion (AD) manure treatment technologies are gaining popularity due to their ability to mitigate organic matter pollution and pathogens, and produce methane-rich biogas as renewable energy. AD is influenced by multiple factors, including temperature, pH, total solids (TS), substrate type, organic loading rate (OLR), hydraulic retention time (HRT), intermediate substrates, and pre-treatments. Temperature plays a critical role, and thermophilic AD has been found to be more effective in reducing ARGs in manure compared to mesophilic AD, as evidenced by numerous studies. This review paper investigates the fundamental principles of process parameters affecting the degradation of ARGs in anaerobic digestion. The management of waste to mitigate antibiotic resistance in microorganisms presents a significant challenge, highlighting the need for effective waste management technologies. As the prevalence of antibiotic resistance continues to rise, urgent implementation of effective treatment strategies is necessary.


Asunto(s)
Ganado , Estiércol , Animales , Estiércol/microbiología , Ganado/genética , Ganado/metabolismo , Anaerobiosis , Antibacterianos/farmacología , Antibacterianos/metabolismo , Bacterias/metabolismo , Genes Bacterianos
12.
Parasitology ; 149(2): 218-233, 2022 02.
Artículo en Inglés | MEDLINE | ID: mdl-35234601

RESUMEN

Schistosomiasis has been subjected to extensive control efforts in the People's Republic of China (China) which aims to eliminate the disease by 2030. We describe baseline results of a longitudinal cohort study undertaken in the Dongting and Poyang lakes areas of central China designed to determine the prevalence of Schistosoma japonicum in humans, animals (goats and bovines) and Oncomelania snails utilizing molecular diagnostics procedures. Data from the Chinese National Schistosomiasis Control Programme (CNSCP) were compared with the molecular results obtained.Sixteen villages from Hunan and Jiangxi provinces were surveyed; animals were only found in Hunan. The prevalence of schistosomiasis in humans was 1.8% in Jiangxi and 8.0% in Hunan determined by real-time polymerase chain reaction (PCR), while 18.3% of animals were positive by digital droplet PCR. The CNSCP data indicated that all villages harboured S. japonicum-infected individuals, detected serologically by indirect haemagglutination assay (IHA), but very few, if any, of these were subsequently positive by Kato-Katz (KK).Based on the outcome of the IHA and KK results, the CNSCP incorporates targeted human praziquantel chemotherapy but this approach can miss some infections as evidenced by the results reported here. Sensitive molecular diagnostics can play a key role in the elimination of schistosomiasis in China and inform control measures allowing for a more systematic approach to treatment.


Asunto(s)
Schistosoma japonicum , Esquistosomiasis Japónica , Esquistosomiasis , Animales , Bovinos , China/epidemiología , Humanos , Estudios Longitudinales , Prevalencia , Reacción en Cadena en Tiempo Real de la Polimerasa , Schistosoma japonicum/genética , Esquistosomiasis/epidemiología , Esquistosomiasis Japónica/epidemiología , Esquistosomiasis Japónica/veterinaria , Caracoles
13.
J Biomech Eng ; 144(2)2022 02 01.
Artículo en Inglés | MEDLINE | ID: mdl-34467394

RESUMEN

Although sedentary behavior (characterized by prolonged sitting without otherwise being active in daily life) is widely regarded as a risk factor for peripheral artery disease (PAD), underlying biomechanical mechanisms remain insufficiently understood. In this study, geometrical models of ten external iliac arteries were reconstructed based on angiographic data acquired from five healthy young subjects resting in supine and sitting (mimicked by side lying with bent legs) positions, respectively, which were further combined with measured blood flow velocity waveforms in the common iliac arteries (with each body posture being maintained for 30 min) to build computational models for simulating intra-arterial hemodynamics. Morphological analyses showed that the external iliac arteries suffered from evident bending deformation upon the switch of body posture from supine to sitting. Measured blood flow velocity waveforms in the sitting position exhibited a marked decrease in mean flow velocity while increase in retrograde flow ratio compared with those in the supine position. Hemodynamic computations further revealed that sitting significantly altered blood flow patterns in the external iliac arteries, leading to a marked enlargement of atheroprone wall regions exposed to low and oscillatory wall shear stress (WSS), and enhanced multidirectional disturbance of WSS that may further impair endothelial function. In summary, our study demonstrates that prolonged sitting induces atheropromoting hemodynamic changes in the external iliac artery due to the combined effects of vascular bending deformation and changes in flow velocity waveform, which may provide important insights for understanding the involvement of biomechanical factors in sedentary behavior-related PAD.


Asunto(s)
Arteria Ilíaca , Sedestación , Velocidad del Flujo Sanguíneo/fisiología , Hemodinámica/fisiología , Humanos , Modelos Cardiovasculares
14.
Sensors (Basel) ; 22(12)2022 Jun 09.
Artículo en Inglés | MEDLINE | ID: mdl-35746145

RESUMEN

To address power transmission line (PTL) traversing complex environments leading to data collection being difficult and costly, we propose a novel auto-synthesis dataset approach for fitting recognition using prior series data. The approach mainly includes three steps: (1) formulates synthesis rules by the prior series data; (2) renders 2D images based on the synthesis rules utilizing advanced virtual 3D techniques; (3) generates the synthetic dataset with images and annotations obtained by processing images using the OpenCV. The trained model using the synthetic dataset was tested by the real dataset (including images and annotations) with a mean average precision (mAP) of 0.98, verifying the feasibility and effectiveness of the proposed approach. The recognition accuracy by the test is comparable with training by real samples and the cost is greatly reduced to generate synthetic datasets. The proposed approach improves the efficiency of establishing a dataset, providing a training data basis for deep learning (DL) of fitting recognition.

15.
Molecules ; 27(2)2022 Jan 12.
Artículo en Inglés | MEDLINE | ID: mdl-35056787

RESUMEN

Here, we investigated the impact of different turning frequency (TF) on dynamic changes of N fractions, NH3 emission and bacterial/archaeal community during chicken manure composting. Compared to higher TF (i.e., turning every 1 or 3 days in CMS1 or CMS3 treatments, respectively), lower TF (i.e., turning every 5 or 7 days in CMS5 or CMS7 treatments, respectively) decreased NH3 emission by 11.42-18.95%. Compared with CMS1, CMS3 and CMS7 treatments, the total nitrogen loss of CMS5 decreased by 38.03%, 17.06% and 24.76%, respectively. Ammonia oxidizing bacterial/archaeal (AOB/AOA) communities analysis revealed that the relative abundance of Nitrosospira and Nitrososphaera was higher in lower TF treatment during the thermophilic and cooling stages, which could contribute to the reduction of NH3 emission. Thus, different TF had a great influence on NH3 emission and microbial community during composting. It is practically feasible to increase the abundance of AOB/AOA through adjusting TF and reduce NH3 emission the loss of nitrogen during chicken manure composting.


Asunto(s)
Amoníaco/análisis , Compostaje/métodos , Estiércol/análisis , Amoníaco/química , Animales , Archaea/clasificación , Archaea/enzimología , Bacterias/clasificación , Bacterias/enzimología , Pollos , Correlación de Datos , Ambiente , Germinación , Concentración de Iones de Hidrógeno , Estiércol/microbiología , Microbiota , Nitratos/análisis , Nitrógeno/análisis , Nitrógeno/metabolismo , Oxidación-Reducción , Tallos de la Planta , Glycine max , Temperatura , Agua
16.
Bioinformatics ; 35(24): 5354-5356, 2019 12 15.
Artículo en Inglés | MEDLINE | ID: mdl-31228181

RESUMEN

MOTIVATION: The large-scale kinome-wide virtual profiling for small molecules is a daunting task by experimental and traditional in silico drug design approaches. Recent advances in deep learning algorithms have brought about new opportunities in promoting this process. RESULTS: KinomeX is an online platform to predict kinome-wide polypharmacology effect of small molecules based solely on their chemical structures. The prediction is made by a multi-task deep neural network model trained with over 140 000 bioactivity data points for 391 kinases. Extensive computational and experimental validations have been performed. Overall, KinomeX enables users to create a comprehensive kinome interaction network for designing novel chemical modulators, and is of practical value on exploring the previously less studied or untargeted kinases. AVAILABILITY AND IMPLEMENTATION: KinomeX is available at: https://kinome.dddc.ac.cn. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.


Asunto(s)
Polifarmacología , Algoritmos , Diseño de Fármacos , Programas Informáticos
17.
Nano Lett ; 19(9): 6299-6307, 2019 Sep 11.
Artículo en Inglés | MEDLINE | ID: mdl-31419143

RESUMEN

Many potential applications of monolayer transition metal dichalcogenides (TMDs) require both high photoluminescence (PL) yield and high electrical mobilities. However, the PL yield of as prepared TMD monolayers is low and believed to be limited by defect sites and uncontrolled doping. This has led to a large effort to develop chemical passivation methods to improve PL and mobilities. The most successful of these treatments is based on the nonoxidizing organic "superacid" bis(trifluoromethane)sulfonimide (TFSI) which has been shown to yield bright monolayers of molybdenum disulfide (MoS2) and tungsten disulfide (WS2) but with trap-limited PL dynamics and no significant improvements in field effect mobilities. Here, using steady-state and time-resolved PL microscopy we demonstrate that treatment of WS2 monolayers with oleic acid (OA) can greatly enhance the PL yield, resulting in bright neutral exciton emission comparable to TFSI treated monolayers. At high excitation densities, the OA treatment allows for bright trion emission, which has not been demonstrated with previous chemical treatments. We show that unlike the TFSI treatment, the OA yields PL dynamics that are largely trap free. In addition, field effect transistors show an increase in mobilities with the OA treatment. These results suggest that OA serves to passivate defect sites in the WS2 monolayers in a manner akin to the passivation of colloidal quantum dots with OA ligands. Our results open up a new pathway to passivate and tune defects in monolayer TMDs using simple "wet" chemistry techniques, allowing for trap-free electronic properties and bright neutral exciton and trion emission.

18.
BMC Med Imaging ; 19(1): 93, 2019 11 29.
Artículo en Inglés | MEDLINE | ID: mdl-31783804

RESUMEN

BACKGROUND: Arterial remodeling is thought to reflect the adaptation of the vessel wall to mechanical and hemodynamic stimuli and contributes to the progression of cardiovascular and cerebrovascular diseases. Tensile stress (TS) is one of the mechanical properties of the artery wall. The purpose of this study was to investigate the tensile stress change (TS) of carotid artery with varying viscoelasticity in healthy subjects within two groups of different ages. METHODS: Forty-five subjects were recruited and randomly assigned into the group at the age above 50 years and below 50 years. The carotid arteries were examined by ultrasonography, using the techniques of shear wave elastography (SWE), shear wave dispersion (SWD) and radiofrequency (RF) -based ultrasound. The following values, including elastic modulus (SWER) and viscous index (SWDR), as well as the peak and mean TS of the left and right carotid arteries (L-PTS, R-PTS, L-MTS and R-MTS) were measured. The correlations between SWER, SWDR and tensile stress were evaluated. RESULTS: The SWER and SWDR of carotid arteries are lower in the subjects ≥50 years old than the subjects younger than 50 years (SWER, 10.29 ± 9.57 kPa VS 17.24 ± 14.07 kPa; SWDR, 11.99 ± 3.51 (m/s)/kHz VS 13.97 ± 3.71 (m/s)/kHz, P < 0.05). The R-PTS was lower in the group with younger age (P < 0.05). Pearson correlation analysis showed that SWER of carotid artery was positively correlated with the parameters of tensile stress, R-PTS, R-MTS, L-PTS and L-MTS(r = 0.218, r = 0.359, r = 0.209 and r = 0.369, respectively, P < 0.05). However, SWDR of carotid arteries was not significantly associated with TS. CONCLUSION: Ultrasonic shear wave imaging could be used to quantitatively assess carotid viscoelasticity. The carotid TS was related to its elasticity while little related to its viscosity, suggesting that mechanical properties of the arterial wall might be better revealed. TRIAL REGISTRATION: Date of our trial registration: 2018-06-11. Registered with the official website of China Clinical Trial Registration Center (ChiCTR1800016590).


Asunto(s)
Arterias Carótidas/diagnóstico por imagen , Arterias Carótidas/fisiología , Resistencia a la Tracción , Adulto , Factores de Edad , Anciano , Diagnóstico por Imagen de Elasticidad , Femenino , Voluntarios Sanos , Humanos , Masculino , Persona de Mediana Edad , Distribución Aleatoria , Ultrasonografía , Viscosidad
19.
BMC Med Imaging ; 19(1): 74, 2019 08 23.
Artículo en Inglés | MEDLINE | ID: mdl-31443643

RESUMEN

BACKGROUND: This study evaluates carotid vulnerable plaques using contrast-enhanced ultrasound (CEUS) and explores the relationship between vulnerable plaques and leukocytes. METHODS: Sixty-two symptomatic and 54 asymptomatic patients underwent CEUS. The images were analyzed using time-intensity and fitting curves, and peak (PTIC), mean (MTIC), peak (PFC), sharpness (SFC), and area under the curve (AUCFC) were obtained. The relations between CEUS parameters and leukocytes were analyzed. RESULTS: In the symptomatic group, total leukocytes and neutrophils were higher, while lymphocyte was decreased; PTIC, MTIC, PFC, SFC, and AUCFC were significantly higher; MTIC and AUCFC were negatively correlated with lymphocytes, and MTIC was positively correlated with neutrophils. Classification and regression tree analysis showed that MTIC at a cutoff of 20.8 and AUCFC at a cutoff of 8.8 resulted in a predictive of acute cerebral infarction, accuracy of 84.3%, sensitivity of 87.1%, and specificity of 81.5%. CONCLUSIONS: The variation in the perivascular leucocyte is significantly related to intraplaque inflammatory activities, CEUS is a feasible monitor of intraplaque neovascularization, so CEUS combined with perivascular leucocyte could be helpful as a warning for vulnerable plaques.


Asunto(s)
Infarto Encefálico/diagnóstico por imagen , Estenosis Carotídea/sangre , Estenosis Carotídea/diagnóstico por imagen , Ultrasonografía/métodos , Anciano , Área Bajo la Curva , Estudios de Casos y Controles , Medios de Contraste , Femenino , Humanos , Recuento de Leucocitos , Masculino , Persona de Mediana Edad , Sensibilidad y Especificidad
20.
Echocardiography ; 36(10): 1941-1943, 2019 10.
Artículo en Inglés | MEDLINE | ID: mdl-31487070

RESUMEN

Congenital left main coronary atresia (LMCA) is a rare coronary anomaly associated with myocardial ischemia and sudden death. Echocardiography is an important tool for diagnosis of LMCA. The results of echocardiography and relevant clinical signs were retrospectively analyzed in 3 children with LMCA. Echocardiographic examination showed the signs of LMCA: in left coronary sinus no opening of left coronary artery (LCA), retrograded blood flow in LCA, abound blood flow in ventricular wall, and mild widen RCA.


Asunto(s)
Anomalías de los Vasos Coronarios/diagnóstico por imagen , Ecocardiografía/métodos , Preescolar , Vasos Coronarios/diagnóstico por imagen , Diagnóstico Diferencial , Femenino , Humanos , Lactante , Masculino
SELECCIÓN DE REFERENCIAS
DETALLE DE LA BÚSQUEDA