Publications by authors named "Xin Zheng"

822 Publications

Pyrogallol and Fluconazole Interact Synergistically In Vitro Against Through an Efflux-Associated Mechanism.

Antimicrob Agents Chemother 2021 Apr 19. Epub 2021 Apr 19.

Department of Laboratory Medicine, Longhua Hospital, Shanghai University of Traditional Chinese Medicine, Shanghai, China

is currently the first or second most commonly encountered non- species worldwide. The potential severity of resistance mandates the discovery of novel antifungal agents, including those that can be used in combination therapies. In this study, we evaluated the interactions of pyrogallol (PG) and azole drugs against 22 clinical isolates. The potential mechanism underlying the synergism between PG and fluconazole (FLC) was investigated by the rhodamine 6G efflux method and quantitative reverse transcription (qRT)-PCR analysis. In susceptibility tests, PG showed strong synergism with FLC, itraconazole (ITC), and voriconazole (VRC), with fractional inhibitory concentration index values of 0.188-0.375 for PG+FLC, 0.250-0.750 for PG+ITC, and 0.141-0.750 for PG+VRC. Cells grown in the presence of PG+FLC exhibited reduced rhodamine 6G extrusion and significantly downregulated expression of the efflux-related genes , , and when compared with cells grown in the presence of PG or FLC alone. PG did not potentiate FLC when tested against a Δ strain. Restoration of a functional allele also restored the synergism. These results indicate that PG is an antifungal agent that synergistically potentiates the activity of azoles. Further, PG appears to exert its effects by inhibiting efflux pumps and by downregulating , , and , with probably playing a crucial role in this process.
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http://dx.doi.org/10.1128/AAC.00100-21DOI Listing
April 2021

Machine Learning-Based Ultrasomics Improves the Diagnostic Performance in Differentiating Focal Nodular Hyperplasia and Atypical Hepatocellular Carcinoma.

Front Oncol 2021 26;11:544979. Epub 2021 Mar 26.

Department of Medical Ultrasonics, Institute of Diagnostic and Interventional Ultrasound, Ultrasomics Artificial Intelligence X-Lab, The First Affiliated Hospital of Sun Yat-Sen University, Guangzhou, China.

Background: The typical enhancement patterns of hepatocellular carcinoma (HCC) on contrast-enhanced ultrasound (CEUS) are hyper-enhanced in the arterial phase and washed out during the portal venous and late phases. However, atypical variations make a differential diagnosis both challenging and crucial. We aimed to investigate whether machine learning-based ultrasonic signatures derived from CEUS images could improve the diagnostic performance in differentiating focal nodular hyperplasia (FNH) and atypical hepatocellular carcinoma (aHCC).

Patients And Methods: A total of 226 focal liver lesions, including 107 aHCC and 119 FNH lesions, examined by CEUS were reviewed retrospectively. For machine learning-based ultrasomics, 3,132 features were extracted from the images of the baseline, arterial, and portal phases. An ultrasomics signature was generated by a machine learning model. The predictive model was constructed using the support vector machine method trained with the following groups: ultrasomics features, radiologist's score, and combination of ultrasomics features and radiologist's score. The diagnostic performance was explored using the area under the receiver operating characteristic curve (AUC).

Results: A total of 14 ultrasomics features were chosen to build an ultrasomics model, and they presented good performance in differentiating FNH and aHCC with an AUC of 0.86 (95% confidence interval [CI]: 0.80, 0.89), a sensitivity of 76.6% (95% CI: 67.5%, 84.3%), and a specificity of 80.5% (95% CI: 70.6%, 85.9%). The model trained with a combination of ultrasomics features and the radiologist's score achieved a significantly higher AUC (0.93, 95% CI: 0.89, 0.96) than that trained with the radiologist's score (AUC: 0.84, 95% CI: 0.79, 0.89, < 0.001). For the sub-group of HCC with normal AFP value, the model trained with a combination of ultrasomics features, and the radiologist's score remain achieved the highest AUC of 0.92 (95% CI: 0.87, 0.96) compared to that with the ultrasomics features (AUC: 0.86, 95% CI: 0.74, 0.89, < 0.001) and radiologist's score (AUC: 0.86, 95% CI: 0.79, 0.91, < 0.001).

Conclusions: Machine learning-based ultrasomics performs as well as the staff radiologist in predicting the differential diagnosis of FNH and aHCC. Incorporating an ultrasomics signature into the radiologist's score improves the diagnostic performance in differentiating FNH and aHCC.
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http://dx.doi.org/10.3389/fonc.2021.544979DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8033198PMC
March 2021

Depletion of Gut Microbiota Impairs Gut Barrier Function and Antiviral Immune Defense in the Liver.

Front Immunol 2021 25;12:636803. Epub 2021 Mar 25.

Department of Infectious Diseases, Union Hospital, Tongji Medical College, Huazhong University of Science and Technology, Wuhan, China.

Commensal gut microbiota protects the immune defense of extra-intestinal organs. Gut microbiota depletion by antibiotics can impair host antiviral immune responses and alter hepatitis B virus (HBV) infection outcomes. However, how gut microbiota modulates antiviral immune response in the liver remains unclear. Here, mice were treated with broad-spectrum antibiotics to deplete gut microbiota. Gut integrity was evaluated, and translocation of live commensal gut bacteria and their components into the liver was investigated. An HBV infection model was established to evaluate impairment of antiviral immune response in the liver after gut microbiota depletion. We found that gut microbiota depletion was associated with impairment of colon epithelial integrity, and live commensal gut microbiota could translocate to the liver. Further, T cell antiviral function in the liver was impaired, partially relying on enhanced PD-1 expression, and HBV immune clearance was hampered. In conclusion, gut microbiota depletion by antibiotics can impair gut barrier function and suppress T cell antiviral immune response in the liver.
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http://dx.doi.org/10.3389/fimmu.2021.636803DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8027085PMC
March 2021

Flavonoid-triazolyl hybrids as potential anti-hepatitis C virus agents: Synthesis and biological evaluation.

Eur J Med Chem 2021 Mar 31;218:113395. Epub 2021 Mar 31.

Key Laboratory of Computational Chemistry Based Natural Antitumor Drug Research & Development, Liaoning Province, School of Traditional Chinese Materia Medica, Shenyang Pharmaceutical University, Shenyang, 110016, People's Republic of China. Electronic address:

A series of flavonoid-triazolyl hybrids were synthesized and evaluated as novel inhibitors of hepatitis C virus (HCV). The results of anti-HCV activity assays showed that most of the synthesized derivatives at a concentration of 100 μg/mL inhibited the generation of progeny virus. Among these derivatives, 10m and 10r exhibited the most potent anti-HCV activity and inhibited the production of HCV in a dose-dependent manner. Interestingly, 10m and 10r had no significant inhibitory effect on viral translation or replication. Additional action mechanism studies revealed that the most potent compounds, 10m and 10r, significantly inhibited viral entry to 34.0% and 52.0%, respectively, at 10 μM. These results suggest further effective application of 10m and 10r as potential HCV preventive agents.
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http://dx.doi.org/10.1016/j.ejmech.2021.113395DOI Listing
March 2021

Associations between Osteocalcin, Calciotropic Hormones, and Energy Metabolism in a Cohort of Chinese Postmenopausal Women: Peking Vertebral Fracture Study.

Int J Endocrinol 2021 24;2021:5585018. Epub 2021 Mar 24.

Department of Endocrinology, Key Laboratory of Endocrinology, National Commission of Health, Peking Union Medical College Hospital, Chinese Academy of Medical Science, No. 1 Shuaifuyuan, Wangfujing Street, Dongcheng District, Beijing 100730, China.

Objective: The endocrine function of bone in energy metabolism may be mediated by the osteocalcin (OC). We examined the association between OC and energy metabolism among Chinese postmenopausal women. . A cross-sectional cohort study enrolling 1635 participants was conducted using data from the Peking Vertebral Fracture study. Partial correlation analysis was performed to explore the correlation of OC, parathyroid hormone (PTH), or 25-hydroxyvitamin (25(OH)D) with glycemic and lipid metabolic parameters. A logistic regression model was used to investigate the association of OC, PTH, or 25(OH)D with the prevalence of diabetes and dyslipidemia.

Results: Serum levels of OC, PTH, and 25(OH)D were all positively correlated with serum cholesterol levels, whereas only OC was negatively associated with serum glucose level. In the logistic regression model, both OC and PTH were negatively associated with the prevalence of diabetes (odds ratio [OR], 95% confidence interval [95% CI]: 0.967, 0.948-0.986 for OC and 0.986, 0.978-0.994 for PTH). No significant association was found between 25(OH)D and diabetes. Both OC and 25(OH)D, rather than PTH, were associated with abnormalities of high cholesterol levels, such as hypercholesterolemia and high LDL-C levels. Further classifying the population based on the median value of OC and PTH, low OC and low PTH subgroup had the highest OR, 95% CI for diabetes (1.873, 1.287-2.737) and the lowest OR, 95% CI for hypercholesterolemia (0.472, 0.324-0.688) and for high LDL-C (0.538, 0.376-0.771).

Conclusion: Among Chinese postmenopausal women, a lower serum level of OC was associated with a higher prevalence of diabetes and lower serum cholesterol levels, and a low PTH concentration could magnify these associations.
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http://dx.doi.org/10.1155/2021/5585018DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8016567PMC
March 2021

Assessment of chronic allograft injury in renal transplantation using diffusional kurtosis imaging.

BMC Med Imaging 2021 Apr 7;21(1):63. Epub 2021 Apr 7.

Institute of Urology, Capital Medical University, 8 Gongren Tiyuchang Nanlu, Chaoyang District, Beijing, 200020, People's Republic of China.

Background: Chronic allograft injury (CAI) is a significant reason for which many grafts were lost. The study was conducted to assess the usefulness of diffusional kurtosis imaging (DKI) technology in the non-invasive assessment of CAI.

Methods: Between February 2019 and October 2019, 110 renal allograft recipients were included to analyze relevant DKI parameters. According to estimated glomerular filtration rate (eGFR) (mL/min/ 1.73 m) level, they were divided to 3 groups: group 1, eGFR ≥ 60 (n = 10); group 2, eGFR 30-60 (n = 69); group 3, eGFR < 30 (n = 31). We performed DKI on a clinical 3T magnetic resonance imaging system. We measured the area of interest to determine the mean kurtosis (MK), mean diffusivity (MD), and apparent diffusion coefficient (ADC) of the renal cortex and medulla. We performed a Pearson correlation analysis to determine the relationship between eGFR and the DKI parameters. We used the receiver operating characteristic curve to estimate the predicted values of DKI parameters in the CAI evaluation. We randomly selected five patients from group 2 for biopsy to confirm CAI.

Results: With the increase of creatinine, ADC, and MD of the cortex and medulla decrease, MK of the cortex and medulla gradually increase. Among the three different eGFR groups, significant differences were found in cortical and medullary MK (P = 0.039, P < 0.001, P < 0.001, respectively). Cortical and medullary ADC and MD are negatively correlated with eGFR (r = - 0.49, - 0.44, - 0.57, - 0.57, respectively; P < 0.001), while cortical and medullary MK are positively correlated with eGFR (r = 0.42, 0.38; P < 0.001). When 0.491 was set as the cutoff value, MK's CAI assessment showed 87% sensitivity and 100% specificity. All five patients randomly selected for biopsy from the second group confirmed glomerulosclerosis and tubular atrophy/interstitial fibrosis.

Conclusion: The DKI technique is related to eGFR as allograft injury progresses and is expected to become a potential non-invasive method for evaluating CAI.
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http://dx.doi.org/10.1186/s12880-021-00595-3DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8028790PMC
April 2021

Bone Mineral Density at the Distal Femur and Proximal Tibia and Related Factors During the First Year of Spinal Cord Injury.

Int J Gen Med 2021 26;14:1121-1129. Epub 2021 Mar 26.

Department of Endocrinology, China Rehabilitation Research Center, Beijing, People's Republic of China.

Background: Spinal cord injury (SCI) can lead to disuse osteoporosis. The most vulnerable sites for fragility-induced fractures are the distal femur (DF) and proximal tibia (PT). The aim of this study was to evaluate changes in bone mineral density (BMD) at the DF and PT, as well as related factors, during the first year of SCI.

Patients And Methods: Thirty-six SCI patients within 12 months of their injury were selected, as were 36 healthy controls. The dual-energy X-ray absorptiometry was used to measure BMDs at the DF, PT, and hip of all subjects. According to the duration of SCI when receiving DXA scan, 36 SCI patients were divided into three subgroups. The BMDs of overall patients and subgroups were compared to those of controls. Biochemical markers of bone metabolism were detected in SCI patients.

Results: The BMDs at the DF, PT, and hips of overall SCI patients were significantly lower than those of controls. The percentage difference of BMD between SCI patients and controls at the DF and PT was higher than at the hip. The BMD at the PT of SCI within 6 weeks post-injury was lower than that of controls. The BMDs at the DF and PT of SCI during 6 weeks-3 months post-injury were lower than those of controls. Whereas there was no difference in the BMD at the hip during the first 3 months of SCI. Age and 25OHD were the influencing factors of DF BMD. Age and gender were found to influence PT BMD.

Conclusion: The rapid loss of BMD at the PT and DF during the first year of SCI occurred significantly earlier than that of the hip. It is recommended to monitor the BMD of DF and PT in early-stage SCI patients, combined with detection of biochemical markers of bone metabolism.
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http://dx.doi.org/10.2147/IJGM.S297660DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8009531PMC
March 2021

Dynamic Robustness of Semantic-Based Collaborative Knowledge Network of Open Source Project.

Entropy (Basel) 2021 Mar 25;23(4). Epub 2021 Mar 25.

School of Economics and Management, University of Science and Technology Beijing, Beijing 100083, China.

Robustness of the collaborative knowledge network (CKN) is critical to the success of open source projects. To study this robustness more comprehensively and accurately, we constructed a weighted CKN based on the semantic analysis of collaborative behavior, where (a) open source designers were the network nodes, (b) collaborative behavior among designers was the edges, and (c) collaborative text content intensity and collaborative frequency intensity were the edge weights. To study the robustness from a dynamic viewpoint, we constructed three CKNs from different stages of the project life cycle: the start-up, growth and maturation stages. The connectivity and collaboration efficiency of the weighted network were then used as robustness evaluation indexes. Further, we designed four edge failure modes based on the behavioral characteristics of open source designers. Finally, we carried out dynamic robustness analysis experiments based on the empirical data of a Local Motors open source car design project. Our results showed that the CKN performed differently at different stages of the project life cycle, and our specific findings could help community managers of open source projects to formulate different network protection strategies at different stages of their projects.
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http://dx.doi.org/10.3390/e23040391DOI Listing
March 2021

Association between use of Qingfei Paidu Tang and mortality in hospitalized patients with COVID-19: A national retrospective registry study.

Phytomedicine 2021 May 28;85:153531. Epub 2021 Feb 28.

National Clinical Research Center for Cardiovascular Diseases, State Key, Laboratory of Cardiovascular Disease, Fuwai Hospital, National Center for, Cardiovascular Diseases, Chinese Academy of Medical Sciences and Peking Union, Medical College, Beijing, People's Republic of China; Central China Subcenter of the National Center for Cardiovascular Diseases, Zhengzhou, People's Republic of China; Fuwai Hospital, Chinese Academy of Medical Sciences, Shenzhen, People's Republic of China. Electronic address:

Background: Qingfei Paidu Tang (QPT), a formula of traditional Chinese medicine, which was suggested to be able to ease symptoms in patients with Coronavirus Disease 2019 (COVID-19), has been recommended by clinical guidelines and widely used to treat COVID-19 in China. However, whether it decreases mortality remains unknown.

Purpose: We aimed to explore the association between QPT use and in-hospital mortality among patients hospitalized for COVID-19.

Study Design: A retrospective study based on a real-world database was conducted.

Methods: We identified patients consecutively hospitalized with COVID-19 in 15 hospitals from a national retrospective registry in China, from January through May 2020. Data on patients' characteristics, treatments, and outcomes were extracted from the electronic medical records. The association of QPT use with COVID-19 related mortality was evaluated using Cox proportional hazards models based on propensity score analysis.

Results: Of the 8939 patients included, 28.7% received QPT. The COVID-19 related mortality was 1.2% (95% confidence interval [CI] 0.8% to 1.7%) among the patients receiving QPT and 4.8% (95% CI 4.3% to 5.3%) among those not receiving QPT. After adjustment for patient characteristics and concomitant treatments, QPT use was associated with a relative reduction of 50% in-hospital COVID-19 related mortality (hazard ratio, 0.50; 95% CI, 0.37 to 0.66 p < 0.001). This association was consistent across subgroups by sex and age. Meanwhile, the incidences of acute liver injury (8.9% [95% CI, 7.8% to 10.1%] vs. 9.9% [95% CI, 9.2% to 10.7%]; odds ratio, 0.96 [95% CI, 0.81% to 1.14%], p = 0.658) and acute kidney injury (1.6% [95% CI, 1.2% to 2.2%] vs. 3.0% [95% CI, 2.6% to 3.5%]; odds ratio, 0.85 [95% CI, 0.62 to 1.17], p = 0.318) were comparable between patients receiving QPT and those not receiving QPT. The major study limitations included that the study was an observational study based on real-world data rather than a randomized control trial, and the quality of data could be affected by the accuracy and completeness of medical records.

Conclusions: QPT was associated with a substantially lower risk of in-hospital mortality, without extra risk of acute liver injury or acute kidney injury among patients hospitalized with COVID-19.
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http://dx.doi.org/10.1016/j.phymed.2021.153531DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7914374PMC
May 2021

Farmland heavy metals can migrate to deep soil at a regional scale: A case study on a wastewater-irrigated area in China.

Environ Pollut 2021 Mar 22;281:116977. Epub 2021 Mar 22.

School of Environment, Nanjing University, Nanjing, 210093, China. Electronic address:

Heavy metal risks to human health in farmland of wastewater-irrigated areas have long been recognized. It remains to be shown whether farmland heavy metals from wastewater irrigation can migrate to deeper soil at a regional scale. In this study, nine soil cores deep to 30 m from three transects (A, B and C) of a linear wastewater reservoir and the adjacent farmland topsoils and wheat grains were sampled. Heavy metals including As, Cd, Cr, Cu, Pb and Zn in the soils and wheat grains were determined, and the grains' health risks were assessed using the Target Hazard Quotient (THQ). Considerably high contents of heavy metals in both total and soluble forms were detected in deep soils, especially for the transect B where total As of 73.0 mg kg at 29 m, Cd of 3.80 mg kg at 13 m and Pb of 214 mg kg at 30 m were detected. The silty clayey and silty layers of the transect B had higher contents of As, Cr, Cu, Pb and Zn compared with the sandy layers. Across the studied area, 19.5%-34.1% of the topsoil samples were contaminated by As, Cd, Cu, Pb and Zn, and 34.1% and 19.5% of the wheat grains were contaminated by Cd and Pb, respectively. Wheat grains from all the sampling sites had a combined target hazard quotient (TTHQ) value of >1, with As and Cd being the most important contributors. Our study revealed a wider and deeper risk of typical heavy metals originated from long-term wastewater irrigation in the sampling area, which may pose substantial health risks to the local residents via wheat grains and groundwater.
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http://dx.doi.org/10.1016/j.envpol.2021.116977DOI Listing
March 2021

β-blocker and 1-year outcomes among patients hospitalized for heart failure with mid-range ejection fraction.

Eur Heart J Cardiovasc Pharmacother 2021 Mar 27. Epub 2021 Mar 27.

National Clinical Research Center for Cardiovascular Diseases, NHC Key Laboratory of Clinical Research for Cardiovascular Medications, State Key Laboratory of Cardiovascular Disease, Fuwai Hospital, Chinese Academy of Medical Sciences and Peking Union Medical College, National Center for Cardiovascular Diseases.

Aims: The beneficial effect of β-blocker on heart failure with reduced ejection fraction (HFrEF) is well established. However, its effect on the 1-year outcome of heart failure with mid-range ejection fraction (HFmrEF) remains unclear.

Methods And Results: We analysed the data of the patients with left ventricular ejection fraction (LVEF) between 40%-49% in China Patient-centred Evaluative Assessment of Cardiac Events Prospective Heart Failure Study (China PEACE 5p-HF Study), in which patients hospitalized for heart failure (HF) from 52 Chinese hospitals were recruited from 2016 to 2018. Two primary outcomes were all-cause death and all-cause hospitalization. The associations between β-blocker use at discharge and outcomes were assessed by inverse probability of treatment weighting (IPTW)-weighted Cox regression analyses. To assess consistency, IPTW adjusting medications analyses, multivariable analyses and dose-effect analyses were performed. 1035 HFmrEF patients were included in the analysis. The mean age was 65.5 ±12.7 years and 377 (36.4%) were female. The median (interquartile range) of LVEF was 44% (42%-47%). 661 (63.8%) were treated with β-blocker. Patients using β-blocker were younger with better cardiac function, and more likely to use renin-angiotensin system inhibitor and mineralocorticoid receptor antagonist. During the 1-year follow up, death occurred in 84 (12.7%) treated and 85 (22.7%) untreated patients (P < 0.0001); all-cause hospitalization occurred in 298 (45.1%) treated and 188 (50.3%) untreated patients (P = 0.04). After IPTW-weighted adjustment, β-blocker use was significantly associated with lower risk of all-cause death [hazard ratio (HR): 0.70; confidence interval (95% CI): 0.51-0.96, P = 0.03], but not with lower all-cause hospitalization (HR, 0.92, 95% CI, 0.76-1.10, P = 0.36). Consistency analyses showed consistent favourable effect of β-blocker on all-cause death, but not on all-cause hospitalization.

Conclusions: Among patients with HFmrEF, β-blocker use was associated with lower risk of all-cause death, but not with lower risk of all-cause hospitalization.
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http://dx.doi.org/10.1093/ehjcvp/pvab029DOI Listing
March 2021

Development of a rapid and sensitive UPLC-MS/MS assay for simultaneous quantitation of Vorolanib and its metabolite in human plasma and application to a pharmacokinetics study.

J Pharm Biomed Anal 2021 Mar 22;199:114034. Epub 2021 Mar 22.

Clinical Pharmacology Research Center, Peking Union Medical College Hospital, Peking Union Medical College and Chinese Academy of Medical Sciences, Beijing 100730, China. Electronic address:

Vorolanib is an oral tyrosine kinase inhibitor that targets vascular endothelial growth factor receptor (VEGFR) and platelet-derived growth factor receptor (PDGFR). A sensitive and specific LC-MS/MS assay was developed and fully validated for simultaneous quantification of vorolanib and its main metabolite X297 in human plasma. The two analytes were extracted from K2-EDTA plasma samples by protein precipitation (PP) with acetonitrile, and chromatographically separated on a C18 reverse-phase column using a gradient elution. A SCIEX 5500 QTRAP® mass spectrometer system was operated in multiple-reaction monitoring mode (MRM) and all components were detected using positive electrospray ionization (ESI). The results successfully demonstrated that the method had satisfactory linearity, sensitivity, and selectivity in the concentration ranges of vorolanib (1.00-1000 ng/mL) and X297 (0.500-500 ng/mL). In this study, two concentration related peaks in the vorolanib and X297 detection channels were observed, which were speculated to be isomers of vorolanib and X297. In order to standardize the sample pretreatment process, the effect of lamp light and pH on the isomer reconversion was evaluated. The results indicated, that the exposure of samples to lamp light during the handling procedures, did not cause the conversion of the isomers. For the first time a robust and specific ultra-performance liquid chromatography tandem mass spectrometry (UPLC-MS/MS) assay for the high-throughput quantification of vorolanib and X297 in human plasma was established and validated following bioanalytical validation guidelines. The proposed method was successfully applied to clinical trials evaluating the pharmacokinetics of vorolanib tablets in Chinese advanced solid tumor patients.
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http://dx.doi.org/10.1016/j.jpba.2021.114034DOI Listing
March 2021

Inkjet-Printed Quantum Dot Fluorescent Security Labels with Triple-Level Optical Encryption.

ACS Appl Mater Interfaces 2021 Apr 25;13(13):15701-15708. Epub 2021 Mar 25.

Institute of Optoelectronic Technology, Fuzhou University, Fuzhou 350108, People's Republic of China.

Optical security labels play a significant role in protecting both our wealth and health. However, simultaneously meeting the requirements including low-cost fabrication, easy detection, and high-level security is still challenging for security labels. Here, we design an unclonable anti-counterfeiting system with triple-level security by using the inkjet printing technique, which can be authenticated by naked eyes, a portable microscope, and a fluorescence microscope. These labels are achieved by printing microscale quantum dot (QD) ink droplets on premodified substrates with random-distributed glass microspheres. Due to the unique capillary action induced by the glass microspheres, QDs in the ink droplets are deposited around the microspheres, forming microscale multicircular patterns. Multiple pinning of QDs at the three-phase contact lines appears during the evaporation of the droplet, resulting in the formation of a nanoscale labyrinthine pattern around the microspheres. The nanoscale labyrinth pattern and the microscale multicircular microsphere array, together with the printed macroscopic image, constitute a triple-level progressive anti-counterfeiting system. Moreover, the system is compatible with an artificial intelligence-based identification strategy that allows rapid identification and verification of the unclonable security labels.
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http://dx.doi.org/10.1021/acsami.1c02390DOI Listing
April 2021

SARS-CoV-2 infection induces sustained humoral immune responses in convalescent patients following symptomatic COVID-19.

Nat Commun 2021 03 22;12(1):1813. Epub 2021 Mar 22.

Department of Infectious Diseases, Union Hospital, Tongji Medical College, Huazhong University of Science and Technology, Wuhan, China.

Long-term antibody responses and neutralizing activities in response to SARS-CoV-2 infection are not yet clear. Here we quantify immunoglobulin M (IgM) and G (IgG) antibodies recognizing the SARS-CoV-2 receptor-binding domain (RBD) of the spike (S) or the nucleocapsid (N) protein, and neutralizing antibodies during a period of 6 months from COVID-19 disease onset in 349 symptomatic COVID-19 patients who were among the first be infected world-wide. The positivity rate and magnitude of IgM-S and IgG-N responses increase rapidly. High levels of IgM-S/N and IgG-S/N at 2-3 weeks after disease onset are associated with virus control and IgG-S titers correlate closely with the capacity to neutralize SARS-CoV-2. Although specific IgM-S/N become undetectable 12 weeks after disease onset in most patients, IgG-S/N titers have an intermediate contraction phase, but stabilize at relatively high levels over the 6 month observation period. At late time points, the positivity rates for binding and neutralizing SARS-CoV-2-specific antibodies are still >70%. These data indicate sustained humoral immunity in recovered patients who had symptomatic COVID-19, suggesting prolonged immunity.
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http://dx.doi.org/10.1038/s41467-021-22034-1DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7985370PMC
March 2021

Interaction between hepatitis B virus and SARS-CoV-2 infections.

World J Gastroenterol 2021 Mar;27(9):782-793

Department of Infectious Diseases, Union Hospital, Tongji Medical College, Huazhong University of Science and Technology, Wuhan 430022, Hubei Province, China.

Coronavirus disease 2019 (COVID-19) has become a global pandemic and garnered international attention. The causative pathogen of COVID-19 is severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), a novel, highly contagious coronavirus. Numerous studies have reported that liver injury is quite common in patients with COVID-19. Hepatitis B has a worldwide distribution as well as in China. At present, hepatitis B virus (HBV) remains a leading cause of cirrhosis, liver failure, and hepatocellular carcinoma. Because both viruses challenge liver physiology, it raises questions as to how coinfection with HBV and SARS-CoV-2 affect disease progression and mortality. Is there an increased risk of COVID-19 in patients with HBV infection? In this review, we summarize the current reports of SARS-CoV-2 and HBV coinfection and elaborate the interaction of the two diseases. The emphasis was placed on evaluating the impact of HBV infection on disease severity and clinical outcomes in patients with COVID-19 and discussing the potential mechanism behind this effect.
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http://dx.doi.org/10.3748/wjg.v27.i9.782DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7941862PMC
March 2021

Simultaneous determination of indapamide, perindopril and its active metabolite perindoprilat in human plasma using UPLC-MS/MS method.

J Chromatogr B Analyt Technol Biomed Life Sci 2021 Apr 4;1169:122585. Epub 2021 Mar 4.

Clinical Pharmacology Research Center, Peking Union Medical College Hospital, Chinese Academy of Medical Sciences & Peking Union Medical College, Beijing Key Laboratory of Clinical PK & PD Investigation for Innovative Drugs, Beijing 100032, China. Electronic address:

Lots of studies showed the combination therapy of perindopril, indapamide and amlodipine could increase BP lowering efficacy and the benefits of high-risk patients. To evaluate potential pharmacokinetic interaction, a simultaneous UPLC-MS/MS quantification method of perindopril, perindoprilat and indapamide in human plasma was developed and validated. The plasma samples were prepared by solid phase extraction, and then separated on an X-terra MS C (2.1 mm × 150 mm, 3.5 μm) with isocratic elution. The ion transitions at m/z 369.165 → 172.000 (perindopril), m/z 341.146 → 170.112 (perindoprilat), m/z 366.010 → 132.100 (indapamide), m/z 389.120 → 206.200 (S10211-1, IS1) and m/z 394.080 → 160.200 (S1641, IS2) were monitored under the positive ion mode of electrospray ionization with multiple reaction monitoring. This method exhibited great sensitivity, linearity, accuracy, and precision for the determination of perindopril, perindoprilat and indapamide over the range of 0.250-50.0 ng/mL. The average extraction recovery of perindopril, perindoprilat and indapamide samples at low, medium, and high concentration levels were between 85.9% and 93.6%, respectively. The stability of analytes over different storage and processing conditions in the whole study was also validated. The method is fast, accurate, sensitive and reproducible, which is suitable for the detection of the concentration of perindopril, perindoprilat and indapamide in human plasma.
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http://dx.doi.org/10.1016/j.jchromb.2021.122585DOI Listing
April 2021

A Temporarily Pore-Openable Porous Coordination Polymer for Guest Adsorption/Desorption.

Inorg Chem 2021 Apr 11;60(7):4531-4538. Epub 2021 Mar 11.

Research Institute for Electronic Science, Hokkaido University, Sapporo 001-0020, Japan.

Flexible porous coordination polymers (PCPs)/metal-organic frameworks are unique materials that have potential applications as components of highly efficient separation, sensor, and actuator systems. In general, the structures of flexible PCPs drastically change upon guest loading. In this investigation, we uncovered the rare one-dimensional PCP [Cu(bza)(2-apyr)] (; bza = benzoate and 2-apyr = 2-aminopyrimidine), which exhibits a unique type of flexibility involving temporary pore opening. Single-crystal X-ray diffraction analysis revealed that desolvated and ethyl acetate (AcOEt)-loaded (·AcOEt) and CO-loaded (·CO) have isolated pores. In the case of , the pore structure prevents guest penetration. In addition, the isolated pore structures of ·AcOEt and ·CO block guest release. However, participates in reversible adsorption/desorption of AcOEt and CO because pore opening occurs temporarily. The CO adsorption/desorption isotherms of are type I and dissimilar to those observed in traditional flexible PCPs with adsorption/desorption hysteresis. The lesser conventional flexibility displayed by could offer new insight into the design of flexible PCPs.
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http://dx.doi.org/10.1021/acs.inorgchem.0c03420DOI Listing
April 2021

Glycine ameliorates mitochondrial dysfunction caused by ABT-199 in porcine oocytes.

J Anim Sci 2021 Mar 4. Epub 2021 Mar 4.

College of Animal Science and Technology, Jilin Agricultural University, Changchun, China.

Mitochondria play an important role in controlling oocyte developmental competence. Our previous studies showed that glycine can regulate mitochondrial function and improve oocyte maturation in vitro. However, the mechanisms by which glycine affects mitochondrial function during oocyte maturation in vitro have not been fully investigated. In this study, we induced a mitochondrial damage model in oocytes with the Bcl-2-specific antagonist ABT-199. We investigated whether glycine could reverse the mitochondrial dysfunction induced by ABT-199 exposure and whether it is related to calcium regulation. Our results showed that ABT-199 inhibited cumulus expansion, decreased the oocyte maturation rate and the intracellular glutathione (GSH) level, caused mitochondrial dysfunction, induced oxidative stress, which was confirmed by decreased mitochondrial membrane potential (Δ⍦m) and the expression of mitochondrial function-related genes (PGC-1α), and increased reactive oxygen species (ROS) levels and the expression of apoptosis-associated genes (Bax, caspase-3, CytC). More importantly, ABT-199-treated oocytes showed an increase in the intracellular free calcium concentration ([Ca 2+]i) and had impaired cortical type 1 inositol 1,4,5-trisphosphate receptors (IP3R1) distribution. Nevertheless, treatment with glycine significantly ameliorated mitochondrial dysfunction, oxidative stress and apoptosis, glycine also regulated [Ca 2+]i levels and IP3R1 cellular distribution, which further protects oocyte maturation in ABT-199-induced porcine oocytes. Taken together, our results indicate that glycine has a protective action against ABT-199-induced mitochondrial dysfunction in porcine oocytes.
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http://dx.doi.org/10.1093/jas/skab072DOI Listing
March 2021

Research progress on the potential delaying skin aging effect and mechanism of tea for oral and external use.

Food Funct 2021 Apr 5;12(7):2814-2828. Epub 2021 Mar 5.

National Research Center of Engineering Technology for Utilization of Botanical Functional Ingredients, Changsha 410128, China.

Skin aging is characterized by the gradual loss of elasticity, the formation of wrinkles and various color spots, the degradation of extracellular matrix proteins, and the structural changes of the dermis. With the increasingly prominent problems of environmental pollution, social pressure, ozone layer thinning and food safety, skin problems have become more and more complex. The skin can reflect the overall health of the body. Skincare products for external use alone cannot fundamentally solve skin problems; it needs to improve the overall health of the body. Based on the literature review in recent 20 years, this paper systematically reviewed the potential delaying effect of tea and its active ingredients on skin aging by oral and external use. Tea is the second-largest health drink after water. It is rich in tea polyphenols, l-theanine, tea pigments, caffeine, tea saponins, tea polysaccharides and other secondary metabolites. Tea and its active substances have whitening, nourishing, anti-wrinkle, removing spots and other skincare effects. Its mechanism of action is ultraviolet absorption, antioxidant, anti-inflammatory, inhibition of extracellular matrix aging, inhibiting the accumulation of melanin and toxic oxidation products, balancing intestinal and skin microorganisms, and improving mood and sleep, among other effects. At present, tea elements skincare products are deeply loved by consumers. This paper provides a scientific theoretical basis for tea-assisted beauty and the high-end application of tea in skincare products.
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http://dx.doi.org/10.1039/d0fo02921aDOI Listing
April 2021

Use of angiotensin receptor blocker is associated with improved 1 year mortality in heart failure with mid-range ejection fraction.

ESC Heart Fail 2021 Apr 22;8(2):1438-1445. Epub 2021 Feb 22.

National Clinical Research Center for Cardiovascular Diseases, NHC Key Laboratory of Clinical Research for Cardiovascular Medications, State Key Laboratory of Cardiovascular Disease, Fuwai Hospital, Chinese Academy of Medical Sciences and Peking Union Medical College, National Center for Cardiovascular Diseases, Building C, Fengcunxili 15, Mentougou District, Beijing, China.

Aims: Current evidence about the effect of angiotensin receptor blocker (ARB) on the outcome of heart failure with mid-range ejection fraction (HFmrEF) is lacking. We aim to assess the association between use of ARB and 1 year all-cause mortality after hospitalization for HFmrEF.

Methods And Results: We analysed the data of patients with ejection fraction of 40-49% in China Patient-centred Evaluative Assessment of Cardiac Events Prospective Heart Failure Study; 4907 patients hospitalized for heart failure from 52 Chinese hospitals were enrolled from August 2016 to May 2018. Use of ARB was determined by prescriptions at discharge. Patients who died during hospitalization or were using angiotensin-converting enzyme inhibitors at discharge were excluded. The association between the use of ARB and outcome was assessed using stabilized inverse probability of treatment weighting-adjusted Kaplan-Meier and Cox regression analyses. A total of 701 patients with HFmrEF were included for analysis. The mean age was 66.4 ± 12.8 years, and 267 (38.1%) were female. Of them, 244 were treated (34.8%) with ARB. During the 1 year follow-up period, patients treated with ARB had lower all-cause mortality compared with untreated patients (11.5% vs. 21.9%, P = 0.0005). Inverse probability of treatment weighting-adjusted Cox regression analysis showed that use of ARB was associated with significantly reduced all-cause mortality (adjusted hazard ratio 0.44, 95% confidence interval 0.28-0.69, P = 0.0004).

Conclusions: Among patients hospitalized for HFmrEF, the use of ARB was associated with lower 1 year mortality after discharge.
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http://dx.doi.org/10.1002/ehf2.13229DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8006710PMC
April 2021

Colorimetric biosensors for point-of-care virus detections.

Mater Sci Energy Technol 2020 23;3:237-249. Epub 2019 Oct 23.

Institute of Materials Research and Engineering, ASTAR (Agency for Science, Technology and Research), 2 Fusionopolis Way, #08-03, Innovis, Singapore 138634, Singapore.

Colorimetric biosensors can be used to detect a particular analyte through color changes easily by naked eyes or simple portable optical detectors for quantitative measurement. Thus, it is highly attractive for point-of-care detections of harmful viruses to prevent potential pandemic outbreak, as antiviral medication must be administered in a timely fashion. This review paper summaries existing and emerging techniques that can be employed to detect viruses through colorimetric assay design with detailed discussion of their sensing principles, performances as well as pros and cons, with an aim to provide guideline on the selection of suitable colorimetric biosensors for detecting different species of viruses. Among the colorimetric methods for virus detections, loop-mediated isothermal amplification (LAMP) method is more favourable for its faster detection, high efficiency, cheaper cost, and more reliable with high reproducible assay results. Nanoparticle-based colorimetric biosensors, on the other hand, are most suitable to be fabricated into lateral flow or lab-on-a-chip devices, and can be coupled with LAMP or portable PCR systems for highly sensitive on-site detection of viruses, which is very critical for early diagnosis of virus infections and to prevent outbreak in a swift and controlled manner.
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http://dx.doi.org/10.1016/j.mset.2019.10.002DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7148662PMC
October 2019

Autologous osteochondral graft as treatment for gouty tophus in the talus: A case report.

Medicine (Baltimore) 2021 Feb;100(5):e22537

Orthopaedics Center, Taizhou Municipal Hospital, Taizhou.

Rationale: Gout can cause redness, swelling, local heat, severe pain, and limitation of function of the affected joints and surrounding tissues. Gouty tophi are commonly found in the auricle, joints, Achilles tendon and tarsal bursa. However, gouty tophi rarely affect the talus.

Patient Concerns: We report a case of a 35-year-old man with a history of a sprained left ankle (six years before presentation), who presented with atraumatic and progressive pain, which the patient has been experiencing for a year.

Diagnosis: The patient was diagnosed with ankle pain with a gouty stone in the talus.

Interventions: The patient was treated with autologous osteochondral transplantation.

Outcomes: During the two-year follow-up period, the patient's ankle joint underwent functional recovery and pain relief. Furthermore, the patient's Baird-Jackson ankle score improved from 80 to 95.

Lessons: The gold standard for the diagnosis of gouty tophus in the talus is intraoperative arthroscopy and pathology. The presented case achieved satisfactory clinical effects with autologous osteochondral transplantation as the treatment for gouty tophus in the talus, and obtained an ideal hyaline cartilage repair with restored ankle joint function.
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http://dx.doi.org/10.1097/MD.0000000000022537DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7870190PMC
February 2021

A Route Clustering and Search Heuristic for Large-Scale Multidepot-Capacitated Arc Routing Problem.

IEEE Trans Cybern 2021 Feb 2;PP. Epub 2021 Feb 2.

The capacitated arc routing problem (CARP) has attracted much attention for its many practical applications. The large-scale multidepot CARP (LSMDCARP) is an important CARP variant, which is very challenging due to its vast search space. To solve LSMDCARP, we propose an iterative improvement heuristic, called route clustering and search heuristic (RoCaSH). In each iteration, it first (re)decomposes the original LSMDCARP into a set of smaller single-depot CARP subproblems using route cutting off and clustering techniques. Then, it solves each subproblem using the effective Ulusoy's split operator and local search. On one hand, the route clustering helps the search for each subproblem by focusing more on the promising areas. On the other hand, the subproblem solving provides better routes for the subsequent route cutting off and clustering, leading to better problem decomposition. The proposed RoCaSH was compared with the state-of-the-art MDCARP algorithms on a range of MDCARP instances, including different problem sizes. The experimental results showed that RoCaSH significantly outperformed the state-of-the-art algorithms, especially for the large-scale instances. It managed to achieve much better solutions within a much shorter computational time.
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http://dx.doi.org/10.1109/TCYB.2020.3043265DOI Listing
February 2021

Arthroscopic release combined with single-row fixation or double-row suture bridge fixation in patients with traumatic supraspinatus tear and adhesive capsulitis non-responsive to conservative management: a prospective randomized trial.

Orthop Traumatol Surg Res 2021 Jan 29:102828. Epub 2021 Jan 29.

The Affiliated Hospital of Xuzhou Medical University, Department of Orthopedics, Xuzhou 221006, Jiangsu Province, China. Electronic address:

Background: There are few previous studies on traumatic supraspinatus tear with adhesive capsulitis.This study used arthroscopic release with single-row fixation or double-row suture bridge fixation to treat adhesive capsulitis of the shoulder with rotator cuff tears. Further, the clinical efficacy of arthroscopic release with single-row fixation and double-row suture bridge fixation was compared.

Hypotheses: Arthroscopic release combined with single-row fixation or double-row suture bridge fixation showed good clinical outcomes in patients with traumatic supraspinatus tear with adhesive capsulitis.

Methods: A single-center prospective randomized trial was performed from June 2013 to June 2017. Of the 68 patients with traumatic supraspinatus tear and adhesive capsulitis who underwent arthroscopic release, 34 (22 with tear measuring ≤3 cm and 12 with tear measuring >3 cm) were included in the single-row fixation group and 34 (20 with tear measuring ≤3 cm and 14 with tear measuring >3 cm) were included in the double-row suture bridge fixation group. The visual analogue scale (VAS) score, University of California Los Angeles (UCLA) and American Shoulder and Elbow Surgeons (ASES) shoulder scores, range of motion, time to achieve satisfactory scores, and rotator cuff re-tear rate were compared between the groups.

Results: The range of motion, VAS score, UCLA and ASES shoulder scores significantly improved after surgery in both groups. There was a significant difference in the UCLA and ASES shoulder scores, time to achieve satisfactory scores, and rotator cuff re-tear rates in patients with tears measuring >3 cm between the groups.

Conclusions: Arthroscopic release combined with single-row fixation or double-row suture bridge fixation showed good clinical outcomes in patients with traumatic supraspinatus tear with adhesive capsulitis. Therefore, the capsule of the shoulder should be thoroughly released to achieve such outcomes. For patients with rotator cuff tears measuring >3 cm, double-row suture bridge fixation was superior to single-row fixation and the rotator cuff re-tear rate was low.

Level Of Evidence: I; prospective, randomized trial, treatment study.
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http://dx.doi.org/10.1016/j.otsr.2021.102828DOI Listing
January 2021

Injectable Desferrioxamine-Laden Silk Nanofiber Hydrogels for Accelerating Diabetic Wound Healing.

ACS Biomater Sci Eng 2021 03 1;7(3):1147-1158. Epub 2021 Feb 1.

Department of Biomedical Engineering, Tufts University, Medford, Massachusetts 02155, United States.

Dysangiogenesis and chronic inflammation are two critical reasons for diabetic foot ulcers. Desferrioxamine (DFO) was used clinically in the treatment of diabetic foot ulcers by repeated injections because of its capacity to induce vascularization. Biocompatible carriers that release DFO slowly and facilitate healing simultaneously are preferable options to accelerate the healing of diabetic wounds. Here, DFO-laden silk nanofiber hydrogels that provided a sustained release of DFO for more than 40 days were used to treat diabetic wounds. The DFO-laden hydrogels stimulated the healing of diabetic wounds. In vitro cell studies revealed that the DFO-laden hydrogels modulated the migration and gene expression of endothelial cells, and they also tuned the inflammation behavior of macrophages. These results were confirmed in an in vivo diabetic wound model. The DFO-laden hydrogels alleviated dysangiogenesis and chronic inflammation in the diabetic wounds, resulting in a more rapid wound healing and increased collagen deposition. Both in vitro and in vivo studies suggested potential clinical applications of these DFO-laden hydrogels in the treatment of diabetic ulcers.
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http://dx.doi.org/10.1021/acsbiomaterials.0c01502DOI Listing
March 2021

Correlation Between Daily Energy Intake from Fat with Insulin Resistance in Patients with Polycystic Ovary Syndrome.

Diabetes Metab Syndr Obes 2021 22;14:295-303. Epub 2021 Jan 22.

Department of Endocrinology and Diabetes, The First Affiliated Hospital of Xiamen University, Xiamen, China.

Objective: The aim of the present study was to investigate the possible correlation between the percentage of daily energy intake from fat (PEF) with insulin resistance (IR) in women with polycystic ovary syndrome (PCOS).

Methods: In this cross-sectional study, a total of 186 females with PCOS were screened. Daily dietary intake data were collected by a trained nutritionist using the 24-h dietary recall method over three consecutive days. A total of 111 subjects who had complete data were divided into two groups based on the percentage of daily energy intake from fat (PEF): the normal PEF (NPEF) group (PEF < 30%) and the high PEF (HPEF) group (PEF ≥ 30%). Pearson's correlation analysis and stepwise multivariate linear regression analysis were used to analyze the correlation of PEF with homeostasis model assessment of insulin resistance (HOMA-IR).

Results: The total prevalence rate of overweight/obesity was 80.2%. There were significant differences in waist circumference (WC), body mass index (BMI), fasting insulin, and HOMA-IR (P < 0.001) among the normal weight, the overweight, and the obese groups, but no significant differences were observed in total energy and dietary macronutrients intake in the three groups. The daily intake of fat and protein, fasting insulin, and HOMA-IR in the NPEF group were significantly higher than those in the HPEF group. Pearson's correlation analysis showed PEF in PCOS women was negatively correlated with BMI (r= -0.189, p=0.047) and HOMA-IR (log-transformed) (r= -0.217, p=0.022). Further, stepwise multivariate linear regression analysis showed PEF was negatively correlated with HOMA-IR (p<0.05).

Conclusion: The percentage of daily energy intake from fat is negatively correlated with IR in women with PCOS.
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http://dx.doi.org/10.2147/DMSO.S287936DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7837551PMC
January 2021

Do Maternal Microbes Shape Newborn Oral Microbes?

Indian J Microbiol 2021 Mar 22;61(1):16-23. Epub 2020 Jul 22.

Department of Prosthodontics, Key Laboratory of Oral Diseases of Gansu Province, Key Laboratory of Stomatology of State Ethnic Affairs Commission, Northwest University for Nationalities, 1 Northwest Village, Lanzhou, Gansu Province China.

Strong evidence suggests that the early composition of the oral microbiota of neonates plays an important role for the postnatal development of the oral health or immune system. However, the relationship between the maternal microbiome and the initial neonatal microbiome remains unclear. In this study, 25 pregnant women and their neonates were recruited, and the samples were collected from the maternal oral cavity, amniotic fluid, placenta and neonatal oral cavity. High-throughput sequencing of 16S rRNA was performed using the Illumina MiSeq platform to analyze the correlation with microbial community structure between the maternal and the neonatal oral cavity. The results indicated that the number of shared OTUs was up to 635 in four groups. The PCoA showed that there were certain similarities in the microbial community structure of the four groups. The dominant bacterial genera of the shared OTUs were consistent with human oral microbes, including and . The results showed that there might be a correlation between the maternal and neonatal oral microbiome, through the amniotic fluid and placenta.
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http://dx.doi.org/10.1007/s12088-020-00901-7DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7810808PMC
March 2021

Properties and Detailed Adsorption of CO by M(dobpdc) with ,-Dimethylethylenediamine Functionalization.

Inorg Chem 2021 Feb 25;60(4):2656-2662. Epub 2021 Jan 25.

School of Physics and Astronomy, University of Minnesota, 116 Church St. SE, Minneapolis, Minnesota 55455, United States.

We have systematically investigated the CO adsorption performance and microscopic mechanism of -dimethylethylenediamine (mm-2) appended M(dobpdc) (dobpdc = 4,4'-dioxidobiphenyl-3,3'-dicarboxylate; M = Mg, Sc-Zn) with density functional theory. These calculations show that the mm-2 has strong interactions with the open metal site of these structures via the first amine, and the mm-2 binding energies are generally between 123 and 172 kJ/mol. After the CO is attached, the ammonium carbamate molecule is created by insertion. The CO adsorption energies (31-81 kJ/mol) depend on the metal used (Mg; Sc-Zn). The microscopic mechanism of the CO adsorption process is presented at the atomic level, and the detailed potential energy surface and reaction path information are provided. The CO molecule and mm-2 grafted M(dobpdc) are firstly combined via physical interactions, and then, the complex is converted into an -coordinated zwitterion intermediate over a large energy barrier (1.02-1.51 eV). Finally, the structure is rearranged into a stable ammonium carbamate configuration through a small energy barrier (0.05-0.25 eV). We hope that this research will contribute to the understanding and production of real-world carbon capture materials.
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http://dx.doi.org/10.1021/acs.inorgchem.0c03527DOI Listing
February 2021

Multiple Strategy Optimization of Specifically Targeted Antimicrobial Peptide Based on Structure-Activity Relationships to Enhance Bactericidal Efficiency.

ACS Biomater Sci Eng 2020 01 19;6(1):398-414. Epub 2019 Dec 19.

Laboratory of Molecular Nutrition and Immunity, The Institute of Animal Nutrition, Northeast Agricultural University, Harbin 150030, China.

Unlike traditional broad-spectrum antibacterial agents, specifically targeted antimicrobial peptides (STAMPs) are difficult for bacteria to develop resistance to due to their unique membrane lytic mechanism. Additionally, STAMPs can maintain a normal ecological balance and provide long-term protection to the body. However, therapeutic applications of STAMPS are hindered by their weak activity and imperfect specificity, as well as lack of knowledge in understanding their structure-activity relationships. To investigate the effects of different parameters on the biological activities of STAMPs, a peptide sequence, WKKIWKPGIKKWIK, was truncated, extended, and provided with an increased charge and altered amphipathicity. In addition, a novel template modification method for attaching a phage-displayed peptide, which recognized and bound to () cells, to the end of the sequence was introduced. Compared with the traditional template modification method, peptide 13, which contained a phage-displayed peptide at the C-terminus, exhibited superior narrow-spectrum antibacterial activity against compared to that of parental peptide 2, and the activity and specificity of peptide 13 were increased by 5.0 and 2.4 times, respectively. Additionally, peptide 13 showed low cytotoxicity and relatively desirable salt, serum, acid, alkaline and heat stability. In this study, peptide 13 specifically killed by causing cytoplasmic membrane rupture and cytosol leakage. In summary, these findings are useful for improving the activity and specificity of STAMPs and show that peptide 13 is able to combat the growing threat of infections.
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http://dx.doi.org/10.1021/acsbiomaterials.9b00937DOI Listing
January 2020