Publications by authors named "Bo Yang"

3,115 Publications

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Correction to: In vitro and in vivo analyses of co‑infections with peste des petits ruminants and capripox vaccine strains.

Virol J 2021 Jun 14;18(1):128. Epub 2021 Jun 14.

State Key Laboratory of Veterinary Etiological Biology, National Foot‑and‑Mouth Disease Reference Laboratory, Lanzhou Veterinary Research Institute, Chinese Academy of Agriculture Science, Lanzhou, 73004, People's Republic of China.

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http://dx.doi.org/10.1186/s12985-021-01576-2DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8204559PMC
June 2021

Identification of macrophage related gene in colorectal cancer patients and their functional roles.

BMC Med Genomics 2021 Jun 13;14(1):159. Epub 2021 Jun 13.

Engineering Research Center for Medicine, Harbin University of Commerce, Harbin, 150076, China.

Background: Recent scientific research has enabled the identification of macrophages related-genes (MaRG), which play a key role in the control of the immune microenvironment in many human cancers. However, the functional role of MaRGs in human tumors is ill-defined. Herein, we aimed at bioinformatically exploring the molecular signatures of MaRGs in colorectal cancer.

Methods: A list of MaRGs was generated and their differential expression was analyzed across multiple datasets downloaded from the publicly available functional genomics database Gene Expression Omnibus. The weighted gene co-expression network analysis (WGCNA) was also applied to identify the partner genes of these MaRGs in colorectal cancer.

Results: After integration of the results from analyses of different datasets, we found that 29 differentially expressed MaRGs (DE-MaRGs) could be considered as CRC-related genes as obtained from the WGCNA analysis. These genes were functionally involved in positive regulation of DNA biosynthetic process and glutathione metabolism. Protein-protein interaction network analysis indicated that PDIA6, PSMA1, PRC1, RRM2, HSP90AB1, CDK4, MCM7, RFC4, and CCT5 were the hub MaRGs. The LASSO approach was used for validating the 29 MaRGs in TCGA-COAD and TCGA-READ data and the results showed that ten among the 29 genes could be considered as MaRGs significantly involved in CRC. The maftools analysis showed that MaRGs were mutated at varying degrees. The nomogram analysis indicated the correlation of these MaRGs with diverse clinical features of CRC patients.

Conclusions: Conclusively, the present disclosed a signature of MaRGs as potential key regulators involved in CRC pathogenesis and progression. These findings contribute not only to the understanding of the molecular mechanism of CRC pathogenesis but also to the development of adequate immunotherapies for CRC patients.
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http://dx.doi.org/10.1186/s12920-021-01010-0DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8201885PMC
June 2021

68Ga-PSMA-11 PET/CT in Isolated Bilateral Adrenal Metastases From Prostate Adenocarcinoma.

Clin Nucl Med 2021 Jun 10. Epub 2021 Jun 10.

From the Department of Nuclear Medicine, General Hospital of Ningxia Medical University, Yinchuan, Ningxia Departments of Urology Nuclear Medicine, Changhai Hospital, Navy Medical University, Shanghai, China.

Abstract: A 65-year-old man with treated prostate adenocarcinoma underwent 68Ga-PSMA-11 PET/CT scan for restaging due to significantly increased serum PSA levels. PET/CT showed bilateral adrenal masses with high 68Ga-PSMA-11 uptake. There was no other lesion suspicious for metastasis. The laboratory and imaging findings were consisted with isolated bilateral adrenal metastases from prostate adenocarcinoma. The patient received docetaxel chemotherapy in combination with androgen deprivation therapy. PSA levels gradually decreased during chemotherapy. Follow-up MRI showed the bilateral adrenal masses significantly decreased in size. This case demonstrates the usefulness of 68Ga-PSMA-11 PET/CT in identifying atypical metastasis from prostate adenocarcinoma.
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http://dx.doi.org/10.1097/RLU.0000000000003759DOI Listing
June 2021

Central Nervous System Hemangioblastoma in a Pediatric Patient Associated With Von Hippel-Lindau Disease: A Case Report and Literature Review.

Front Oncol 2021 24;11:683021. Epub 2021 May 24.

Department of Neurosurgery, First Hospital of Jilin University, Changchun, China.

Background: Hemangioblastoma is a benign tumor of the central nervous system and may appear as a component of von Hippel-Lindau (VHL) disease. At present, approximately 40 cases of optic nerve HGBs have been reported in the literature. VHL disease is a rare autosomal-dominant inherited cancer syndrome with different phenotypes caused by variants in the VHL gene. Herein, the authors describe a case of a pediatric patient with VHL disease and with optic nerve HGB, a rare phenotypic expression. The purpose of this study was to explore the genotype-phenotype, clinical features, treatment and follow-up of VHL-associated hemangioblastomas in pediatric patients.

Case Description: A 12-year-old boy presented with vision loss, headache and dizziness at our hospital. Magnetic resonance imaging (MRI) revealed a large (19.8 mm*18.5 mm*23.5 mm) irregular mass located in the suprasellar region. The mass was successfully removed after craniotomy and microsurgical treatment. The pathological diagnosis was left optic nerve HGB. Genetic analyses showed p.Pro86Leu (c. 257C>T) heterozygous missense mutations in the VHL gene.

Conclusion: This is the first reported pediatric case of VHL-associated optic nerve HGB. The genotype-phenotype correlation of VHL disease may provide new evidences for predicting tumor penetrance and survival. Gross tumor resection combined with stereotactic radiosurgery might be the most beneficial treatment.
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http://dx.doi.org/10.3389/fonc.2021.683021DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8180858PMC
May 2021

Matrix metallopeptidase 9 and placental growth factor may correlate with collateral status based on whole-brain perfusion combined with multiphase computed tomography angiography.

Neurol Res 2021 Jun 10:1-8. Epub 2021 Jun 10.

Department of Neurology, Beijing Tiantan Hospital, Capital Medical University, Beijing, China.

Objective: The aim of this study was to find out the relationship between serum biomarkers and cerebral collateral status in acute ischemic stroke with cerebral large artery atherosclerosis.

Methods: We enrolled patients with ischemic stroke due to large artery atherosclerosis within 7 days of symptom onset, age 18-80 years, from August 2016 to December 2017. Twelve biomarkers representing different pathophysiological mechanisms were tested after admission. Whole-brain perfusion combined with multiphase computed tomography angiography was performed to assess cerebral collateral structure and function.

Results: Fifty-two patients completed the test of candidate biomarkers and recruited in this study. The mean age was 55.0 (11.1) years, 42 (80.8%) patients were male, 20 (38.5%) had poor collateral, 36 (69.2%) patients had anterior circulation stenosis or occlusion. Compared with poor collateral group, the level of MMP-9 (135,475.00 pg/ml vs. 103,612.00 pg/ml, p = 0.040) and PGF (5.75 pg/ml vs. 3.46 pg/ml, p = 0.046) was significantly higher in good collateral group. The adjusted OR (95%CI) of MMP-9 and PGF were 5.533 (1.10-27.74, p = 0.038), 7.73 (1.41-42.39, p = 0.018), respectively. sTie-2 level had a positive correlation with proportion of Tmax 4-6 (r = 0.302, p = 0.033) and HMW-KGN had negative correlation with proportion of Tmax 6-8 (r = -0.338, p = 0.02). After adjustment, the correlation of sTie-2 level and proportion of Tmax 4-6 was statistically significant (p = 0.003), and correlation of HMW-KGN and Tmax6-8 was not statistically significant (p = 0.056).

Discussion: Serum PGF and MMP-9 levels may correlate with collateral status based on MP-CTA in acute ischemic stroke patients with cerebral large artery atherosclerosis. Higher PGF and MMP-9 concentration associated with good collateral status.
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http://dx.doi.org/10.1080/01616412.2021.1939238DOI Listing
June 2021

[Bioinformatics Analysis of the Influence of Coronavirus Infection on Hematopoietic System and Potential Intervention Drugs and Their Significance for COVID-19].

Zhongguo Shi Yan Xue Ye Xue Za Zhi 2021 Jun;29(3):975-982

Medical School of Chinese PLA, Beijing 100853,China,Department of Hematology, The Second Medical Center, Chinese PLA General Hospital, Beijing 100853, China,E-mail:

Objective: To analyze and predict the effect of coronavirus infection on hematopoietic system and potential intervention drugs, and explore their significance for coronavirus disease 2019 (COVID-19).

Methods: The gene expression omnibus (GEO) database was used to screen the whole genome expression data related with coronavirus infection. The R language package was used for differential expression analysis and KEGG/GO enrichment analysis. The core genes were screened by PPI network analysis using STRING online analysis website. Then the self-developed apparent precision therapy prediction platform (EpiMed) was used to analyze diseases, drugs and related target genes.

Results: A database in accordance with the criteria was found, which was derived from SARS coronavirus. A total of 3606 differential genes were screened, including 2148 expression up-regulated genes and 1458 expression down-regulated genes. GO enrichment mainly related with viral infection, hematopoietic regulation, cell chemotaxis, platelet granule content secretion, immune activation, acute inflammation, etc. KEGG enrichment mainly related with hematopoietic function, coagulation cascade reaction, acute inflammation, immune reaction, etc. Ten core genes such as PTPRC, ICAM1, TIMP1, CXCR5, IL-1B, MYC, CR2, FSTL1, SOX1 and COL3A1 were screened by protein interaction network analysis. Ten drugs with potential intervention effects, including glucocorticoid, TNF-α inhibitor, salvia miltiorrhiza, sirolimus, licorice, red peony, famciclovir, cyclosporine A, houttuynia cordata, fluvastatin, etc. were screened by EpiMed plotform.

Conclusion: SARS coronavirus infection can affect the hematopoietic system by changing the expression of a series of genes. The potential intervention drugs screened on these grounds are of useful reference significance for the basic and clinical research of COVID-19.
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http://dx.doi.org/10.19746/j.cnki.issn.1009-2137.2021.03.051DOI Listing
June 2021

EZH2 Mediates miR-146a-5p/HIF-1 to Alleviate Inflammation and Glycolysis after Acute Spinal Cord Injury.

Mediators Inflamm 2021 19;2021:5591582. Epub 2021 May 19.

Orthopaedics, The First Affiliated Hospital of Zhengzhou University, Zhengzhou City, Henan Province, China.

Acute spinal cord injury (ASCI) is a severe traumatic disease of the central nervous system, the underlying mechanism of which is unclear. This study was intended to study the role of EZH2 and miR-146a-5p/HIF-1 in inflammation and glycolysis after ASCI, providing reference and basis for the clinical treatment and prognosis of ASCI injury. We used lipopolysaccharide (LPS) to induce inflammation of microglia, and we constructed the ASCI animal model. qRT-PCR detected the relative expression levels of EZH2, HIF-1, miR-146a-5p, IL-6, TNF-, IL-17, PKM2, GLUT1, and HK2 in cells and tissues. Western blot was performed to detect the expression levels of EZH2, HIF-1, H3K27me3, IL-6, TNF-, IL-17, PKM2, GLUT1, and HK2. ChIP verified the enrichment of H3K27me3 in the miR-146a-5p promoter region. Bioinformatics predicted the binding sites of HIF-1 and miR-146a-5p, and dual-luciferase reporter assay verified the binding of HIF-1 and miR-146a-5p. ELISA detects the levels of inflammatory factors IL-6, TNF-, and IL-17 in the cerebrospinal fluid of rats. The GC-TOFMS was used to detect the changes of glycolytic metabolites in the cerebrospinal fluid of rats. EZH2 could mediate inflammation and glycolysis of microglia. EZH2 regulates inflammation and glycolysis through HIF-1. EZH2 indirectly regulated the HIF-1 expression by mediating miR-146a-5p. EZH2 mediates miR-146a-5p/HIF-1 to alleviate inflammation and glycolysis in ASCI rats. In the present study, our results demonstrated that EZH2 could mediate miR-146a-5p/HIF-1 to alleviate the inflammation and glycolysis after ASCI. Therefore, EZH2/miR-146a-5p/HIF-1 might be a novel potential target for treating ASCI.
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http://dx.doi.org/10.1155/2021/5591582DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8159642PMC
May 2021

Cardiorespiratory Fitness After Open Repair for Acute Type A Aortic Dissection - A Prospective Study.

Semin Thorac Cardiovasc Surg 2021 Jun 5. Epub 2021 Jun 5.

Department of Internal Medicine, Division of Cardiovascular Medicine, University of Michigan, Michigan Medicine, Ann Arbor, Michigan. Electronic address:

Objective: Cardiorespiratory fitness (as measured by peak oxygen consumption [VO]) is an independent predictor of cardiovascular disease and all-cause mortality. Limited data exist on VO following repair for an acute type A aortic dissection (ATAAD) or proximal thoracic aortic aneurysm (pTAA). This study prospectively evaluated VO, functional capacity, and health-related quality of life (HR-QOL) following open repair.

Methods: Participants with a history of an ATAAD (n=21) or pTAA (n=43) performed cardiopulmonary exercise testing (CPX), six-minute walk testing, and HR-QOL at 3 (early) and 15 (late) months following open repair.

Results:   The median age at time of surgery was 55-years-old and 60-years-old in the ATAAD and pTAA groups, respectively. Body mass index significantly increased between early and late timepoints for both ATAAD (p=0.0245, 56% obese) and pTAA groups (p=0.0045, 54% obese). VO modestly increased by 0.8 mLO2•kg-1•min-1 within the ATAAD group (P=0.2312) while VO significantly increased by 2.2 mLO2•kg-1•min-1 within the pTAA group (P=0.0003). Anxiety significantly decreased in the ATAAD group whereas functional capacity and HR-QOL metrics (social roles and activities, physical function) significantly improved in the pTAA group (p values<0.05). There were no serious adverse events during CPX.

Conclusion: Cardiorespiratory fitness among the ATAAD group remained 36% below predicted normative values >1 year after repair. CPX should be considered post-operatively to evaluate exercise tolerance and blood pressure response to determine whether mild-to-moderate aerobic exercise should be recommended to reduce future risk of morbidity and mortality.
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http://dx.doi.org/10.1053/j.semtcvs.2021.05.017DOI Listing
June 2021

Outcomes In Patients With Chronic Renal Failure On Hemodialysis After Aortic Valve Or Root Replacement.

Semin Thorac Cardiovasc Surg 2021 Jun 4. Epub 2021 Jun 4.

Department of Cardiac Surgery, Michigan Medicine, Ann Arbor, Michigan. Electronic address:

The long-term survival and reoperation rate in chronic renal failure (CRF) on hemodialysis (HD) patients after aortic valve/root replacement (AVR/ARR) with a stentless bioprosthesis is unknown. From 1992-2015, 1941 patients underwent AVR/ARR with stentless valve for primary indications of aortic stenosis/insufficiency, root aneurysm, and acute type A aortic dissection, including 93 CRF-HD (64 new-onset postoperative HD, and 29 preoperative HD) and 1848 non-CRF-HD. Data was obtained from the STS database, retrospective chart review, administered surveys and national death index data. Compared to the non-CRF-HD group, the CRF-HD group had significantly higher incidence of diabetes mellitus (28 vs 18%), CAD (49 vs 38%), COPD (31 vs 16%), NYHA class IV (12 vs 4%), atrial fibrillation (24 vs 12%), and previous cardiac surgery (27 vs 16%). Postoperatively, CRF-HD group had a higher reoperation for bleeding (10 vs 4%), length of hospital stay (20 vs 7 days), and operative mortality (23 vs 2.3%), all p<0.01. The odds ratio of CRF-HD for operative mortality was 8.97. The long-term survival was worse in CRF-HD group than that in non-CRF-HD group [8-year survival: 31% vs 70%, p<0.0001]. The hazard ratio of CRF-HD for long-term mortality was 2.4. The 10-year cumulative reoperation rate for structural valve deterioration in the CRF-HD group was 6.0% vs 5.0% in the non-CRF-HD group, P=0.74. Surgeons should consider poor short- and long-term outcomes of patients with high risk of being on dialysis when offering aortic valve/root replacement. Bioprosthesis could be a good option in this patient population.
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http://dx.doi.org/10.1053/j.semtcvs.2021.05.019DOI Listing
June 2021

Knockdown of USP9X reverses cisplatin resistance by decreasing β-catenin expression in nasopharyngeal carcinoma cells.

Neoplasma 2021 Jun 7. Epub 2021 Jun 7.

The First School of Clinical Medicine, Southern Medical University, Guangzhou, China.

In various cancers, abnormal USP9X expression is involved in tumor genesis, progression, apoptosis, and metastasis. However, the relationship between USP9X abnormal expression and cisplatin resistance in nasopharyngeal carcinoma (NPC) cells remains unclear. Using qRT-PCR and western blot, we detected the expressions of USP9X and β-catenin in NPC cells. The effects of USP9X on cell cisplatin resistance, proliferation, apoptosis, and metastasis were examined by CCK-8 assay, flow cytometry, wound-healing assay, and Transwell chamber assay. Co-IP assay, qRT-PCR, and western blot were performed to explore the detailed molecular mechanism of USP9X-β-catenin and its effect on the protein levels of MDR1, MRP2, Bcl-2, Bax, MMP2, and MMP9. We found that USP9X and β-catenin expressions in cisplatin-resistance cell lines (HNE1/DDP) were much higher than cisplatin-sensitive cell lines (HNE1) at both mRNA and protein levels. Co-IP assay demonstrated that USP9X was immunoprecipitated with β-catenin in NPC cells. Knockdown of USP9X was able to partially reverse cisplatin-resistance, increased cisplatin-induced apoptosis, and decreased the capacities of proliferation, migration, and invasion. Overexpression of USP9X can increase cisplatin resistance in NPC cells. Moreover, knockdown of USP9X expression can significantly reduce the expressions of MDR1, MRP2, Bcl-2, MMP2, and MMP9, but significantly increased the expression of Bax. These findings indicate that USP9X high expression plays a significant part in cisplatin-resistance of NPC. This study elucidated the possible mechanism of cisplatin resistance in NPC cells and may have implications for the therapeutic reversal of cisplatin resistance.
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http://dx.doi.org/10.4149/neo_2021_201227N1410DOI Listing
June 2021

Accurate Tumor Segmentation via Octave Convolution Neural Network.

Front Med (Lausanne) 2021 19;8:653913. Epub 2021 May 19.

The State Key Laboratory of Precision Measurement Technology and Instruments, Department of Precision Instrument, Tsinghua University, Beijing, China.

Three-dimensional (3D) liver tumor segmentation from Computed Tomography (CT) images is a prerequisite for computer-aided diagnosis, treatment planning, and monitoring of liver cancer. Despite many years of research, 3D liver tumor segmentation remains a challenging task. In this paper, we propose an effective and efficient method for tumor segmentation in liver CT images using encoder-decoder based octave convolution networks. Compared with other convolution networks utilizing standard convolution for feature extraction, the proposed method utilizes octave convolutions for learning multiple-spatial-frequency features, thus can better capture tumors with varying sizes and shapes. The proposed network takes advantage of a fully convolutional architecture which performs efficient end-to-end learning and inference. More importantly, we introduce a deep supervision mechanism during the learning process to combat potential optimization difficulties, and thus the model can acquire a much faster convergence rate and more powerful discrimination capability. Finally, we integrate octave convolutions into the encoder-decoder architecture of UNet, which can generate high resolution tumor segmentation in one single forward feeding without post-processing steps. Both architectures are trained on a subset of the LiTS (Liver Tumor Segmentation) Challenge. The proposed approach is shown to significantly outperform other networks in terms of various accuracy measures and processing speed.
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http://dx.doi.org/10.3389/fmed.2021.653913DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8169966PMC
May 2021

Efficacy and safety of rituximab in adult frequent-relapsing or steroid-dependent minimal change disease or focal segmental glomerulosclerosis: a systematic review and meta-analysis.

Clin Kidney J 2021 Apr 21;14(4):1042-1054. Epub 2020 Nov 21.

Division of Nephrology, Kidney Institute of CPLA (Chinese People's Liberation Army), Changzheng Hospital, Second Military Medical University, Shanghai, China.

Background: The efficacy and safety of rituximab (RTX) in adult frequent-relapsing (FR) or steroid-dependent (SD) nephrotic syndrome (NS), including minimal change disease (MCD) or focal segmental glomerulosclerosis (FSGS), are still inconclusive.

Methods: We performed a systematic review and meta-analysis registered in  PROSPERO (CRD42019148102) by pooling data of cohort studies or case series on adult patients with difficult-to-treat NS. Steroid-resistant NS was excluded. The primary outcomes were the complete remission (CR) rate and the relapse rate. Partial remission (PR) rate, no response (NR) rate and adverse events were the secondary outcomes. A random-effects model was performed for all the outcomes.

Results: We included 21 studies involving 382 adult MCD/FSGS subjects with a median follow-up duration from 12 to 43 months. RTX treatment induced a pooled 84.2% CR rate [95% confidence interval (CI): 67.7-96.3%], while MCD patients had a high 91.6% CR rate and FSGS patients a moderate 43% CR rate. However, 27.4% (95% CI 20.7-34.5%) of the patients relapsed during the follow-up. The pooled PR and NR rates were 5.8% (95% CI 1.2-12.5%) and 5.2% (95% CI 0.0-15.0%), respectively. RTX was associated with trivial adverse events and good tolerance.

Conclusions: In summary, by pooling results of current pilot studies, RTX may be an effective and relatively safe alternative for most adult FR or SD MCD/FSGS to displace calcineurin inhibitors or prednisone in the hierarchy of treatment. More clinical trials comparing RTX with other immunosuppressants and concerning the long-term adverse events are needed.
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http://dx.doi.org/10.1093/ckj/sfaa191DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8173623PMC
April 2021

Patterns of mental health service use among Medicaid-insured youths treated by nurse practitioners and physicians: A retrospective cohort study.

Int J Nurs Stud 2021 May 3;120:103956. Epub 2021 May 3.

Department of Health Sciences, Towson University, 8000 York Rd, Towson, MD 21252, USA.

Background: Despite the growing involvement of nurse practitioners in mental health services for children and adolescents, little is known about the patterns of mental health service use among youths treated by nurse practitioners compared to those by physicians.

Objectives: To identify new users of psychotropic medications initiated by nurse practitioners and physicians among Medicaid-insured youths and to assess if receiving psychosocial services prior to or concurrent with medication initiation differs among youths treated by provider and specialty type.

Design: A retrospective cohort study.

Settings: We used Medicaid-insurance claims data in one mid-Atlantic state in the US.

Participants: A total 12,991 Medicaid-insured youths aged 0-20 years who started psychotropic medications prescribed by nurse practitioners or physicians with primary care or psychiatric specialty during 2013-2014.

Methods: Providers were grouped into nurse practitioners and physicians and into primary care and psychiatric specialty. Descriptive statistics were performed to compare each class of psychotropic medications initiated and psychiatric diagnoses of enrollees according to provider type within each specialty. Using multinomial logistic regression with psychiatrists as a reference group, we estimated the odds of having a type of prescriber for psychotropic medication initiation for youths who received psychosocial services prior to a new start of the medication and concurrently, compared to that for those who did not, after adjusting for patients' demographic characteristics and diagnosis.

Results: Youths served by nurse practitioners resided in small and non-metropolitan areas significantly more often than those served by their physician counterparts. There was no major difference in a class of psychotropic medications initiated by nurse practitioners and physicians within each specialty type, except a higher proportion of antidepressants (13.5% versus 10.5%) and a lower proportion of attention deficit hyperactivity disorder medications prescribed (68.8% versus 74.0%) by primary care nurse practitioners compared to their physician counterparts. Youths who received psychosocial services prior to medication initiation were less likely to have primary care physicians (Adjusted odds ratio=0.15, 95% confidence interval=0.82, 1.33) or primary care nurse practitioners (Adjusted odds ratio=0.16, 95% confidence interval=0.12, 0.20) as their initiating prescriber than those who did not.

Conclusions: Youths treated by nurse practitioners and physicians with or without psychiatric specialty showed unique patterns of mental health service use. Our findings can be used to build effective collaborations among provider and specialty type for quality of mental health services delivered to targeted populations in need.
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http://dx.doi.org/10.1016/j.ijnurstu.2021.103956DOI Listing
May 2021

Serum Raman spectroscopy combined with Deep Neural Network for analysis and rapid screening of hyperthyroidism and hypothyroidism.

Photodiagnosis Photodyn Ther 2021 Jun 6;35:102382. Epub 2021 Jun 6.

College of Information Science and Engineering, Xinjiang University, Urumqi 830046, China; College of Software, Xinjiang University, Urumqi 830046, Xinjiang, China; Key Laboratory of signal detection and processing, Xinjiang University, Urumqi 830046, Xinjiang, China.

Hyperthyroidism and hypothyroidism may cause a series of clinical complications have a high incidence, and early diagnosis is beneficial to treatment. Based on Raman spectroscopy and deep learning algorithms, we propose a rapid screening method to distinguish serum samples of hyperthyroidism patients, hypothyroidism patients and control subjects. We collected 99 serum samples, including 38 cases from hyperthyroidism patients, 32 cases from hypothyroidism patients and 29 cases from control subjects. By comparing and analyzing the Raman spectra of the three, we found differences in the peak intensity of the spectra, indicating that Raman spectra can be used for the subsequent identification of diseases. After collecting the spectral data, Vancouver Raman algorithm (VRA) was used to remove the fluorescence background of the data, and kernel principal component analysis (KPCA) was used to extract the spectral data features with a cumulative explained variance ratio of 0.9999. Then, five neural network models, the adjusted AlexNet, LSTM-CNN, IndRNNCNN, the adjusted GoogLeNet and the adjusted ResNet, were constructed for classifications. The total accuracy was 91%, 84%, 82%, 75% and 71% respectively. The results of our study show that it is feasible to use Raman spectroscopy combined with deep learning to distinguish hyperthyroidism, hypothyroidism and control subjects. After comparing the models, we found that as the neural network deepens and the complexity of the model increases, the classification effect of Raman spectroscopy gradually deteriorates, and we put forward three conjectures for this.
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http://dx.doi.org/10.1016/j.pdpdt.2021.102382DOI Listing
June 2021

Sex difference in neural responses to gaming cues in Internet gaming disorder: Implications for why males are more vulnerable to cue-induced cravings than females.

Neurosci Lett 2021 Jun 4:136001. Epub 2021 Jun 4.

Center for Cognition and Brain Disorders, The Affiliated Hospital of Hangzhou Normal University, Hangzhou, Zhejiang Province, PR China; Institutes of Psychological Sciences, Hangzhou Normal University, China; Zhejiang Key Laboratory for Research in Assessment of Cognitive Impairments, Hangzhou, Zhejiang Province, PR China. Electronic address:

Background: Although drug addiction studies have shown that females are more likely to become addicted and sensitive to drug cues, this feature seems reversed in Internet gaming disorder (IGD), of which males are more likely to be sufferers. Given the prevalence of IGD in the male population, the current study was set to examine the potential effect of sex on IGD's craving using a cue reactivity task.

Methods: Sixty-five (32 males) IGD subjects underwent fMRI scanning during exposure to visual gaming cues and neutral cues. Brain responses to gaming cues relative to neutral cues were examined within two groups separately. In addition, Granger causal analysis (GCA) was conducted to investigate how the effective connectivity patterns were altered in male and female IGD subjects.

Results: When facing gaming cues, lower regions of brain activation were observed in males compared to females, including the left anterior cingulate cortex (ACC), the superior frontal gyrus and the posterior cingulate cortex (PCC); GCA results, using the PCC as the ROI, showed higher middle temporal gyrus-PCC-right ACC/parahippocampal gyrus effective connectivity in males as compared with females, when exposed to gaming cues.

Conclusion: The results indicate that gaming cues could more severely disturb male IGD subjects' inhibition control function over game-elicited cravings compared to females, which might make it hard for males to control their game cravings and stop their gaming behaviors. This conclusion is valuable in understanding why males are more vulnerable to IGD than females.
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http://dx.doi.org/10.1016/j.neulet.2021.136001DOI Listing
June 2021

Coronal imbalance after growing rod treatment in early-onset scoliosis: a minimum of 5 years' follow-up.

J Neurosurg Spine 2021 Jun 4:1-8. Epub 2021 Jun 4.

Objective: The objective of this study was to investigate the incidence and risk factors of coronal imbalance (CI) in patients with early-onset scoliosis (EOS) who underwent growing rod (GR) treatment.

Methods: A consecutive series of 61 patients with EOS (25 boys and 36 girls, mean age 5.8 ± 1.7 years) who underwent GR treatment was retrospectively reviewed. Postoperative CI was defined as postoperative C7 translation on either side ≥ 20 mm. Patients were divided into an imbalanced and a balanced group. Coronal patterns were classified into three types: type A (C7 translation < 20 mm), type B (C7 translation ≥ 20 mm with C7 plumb line [C7PL] shifted to the concave side of the curve), and type C (C7 translation ≥ 20 mm and a C7PL shifted to the convex side of the curve).

Results: Each patient had an average of 5.3 ± 1.0 lengthening procedures and was followed for an average of 6.2 ± 1.3 years. Eleven patients (18%) were diagnosed with CI at the latest distraction, 5 of whom graduated from GRs and underwent definitive fusion. However, these patients continued to present with CI at the last follow-up evaluation. The proportion of preoperative type C pattern (54.5% vs 16.0%, p = 0.018), immediate postoperative apical vertebral translation (30.4 ± 13.5 mm vs 21.2 ± 11.7 mm, p = 0.025), lowest instrumented vertebra tilt (11.4° ± 8.2° vs 7.3° ± 3.3°, p = 0.008), and spanned obliquity angle (SOA) (9.7° ± 10.5° vs 4.1° ± 4.5°, p = 0.006) values in the imbalanced group were significantly higher than in the balanced group. Multiple logistic regression demonstrated that a preoperative type C pattern and immediate postoperative SOA > 11° were independent risk factors for postoperative CI.

Conclusions: The incidence of CI in patients with EOS who underwent GR treatment was 18%. This complication could only be slightly improved after definitive spinal fusion because of the autofusion phenomenon. A preoperative type C pattern and immediate postoperative SOA > 11° were found to be the risk factors for CI occurrence at the latest follow-up.
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http://dx.doi.org/10.3171/2020.10.SPINE201581DOI Listing
June 2021

Magnetic resonance imaging-guided microwave ablation for lung tumor: a case report.

Quant Imaging Med Surg 2021 Jun;11(6):2780-2784

Department of Thoracic Surgery, The Affiliated Cancer Hospital of Nanjing Medical University & Jiangsu Cancer Hospital & Jiangsu Institute of Cancer Research, Jiangsu Key Laboratory of Molecular and Translational Cancer Research, Collaborative Innovation Center for Cancer Personalized Medicine, Nanjing, China.

Thoracoscopic surgery is considered to be the best treatment option for pulmonary lesions. However, for patients with clinical stage IIIA, surgery is not always feasible, due to a lack of sufficient lung function. Microwave ablation (MWA) is an appropriate, minimally invasive treatment option for these patients. In this case study, we present our initial experience with MWA guided by magnetic resonance imaging (MRI), in a patient with a lesion located in the right lower lobe. The patient was successfully ablated and achieved a long progression-free period.
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http://dx.doi.org/10.21037/qims-20-667DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8107338PMC
June 2021

CCFM1074 Alleviates Collagen-Induced Arthritis in Rats Balancing Treg/Th17 and Modulating the Metabolites and Gut Microbiota.

Front Immunol 2021 17;12:680073. Epub 2021 May 17.

State Key Laboratory of Food Science and Technology, Jiangnan University, Wuxi, China.

Gut microbiota and their influence on metabolites are receiving increasing attentions in autoimmune diseases including rheumatoid arthritis (RA). Probiotics become a promising manipulator to prevent or attenuate the progression of arthritis, some evidences suggesting that lactobacilli treatment influence the responses to RA therapy but the underlying mechanisms are limited. By using a collagen-induced arthritis (CIA) rats, the study assessed the effects of two strains (CCFM1074, CCFM1075) on the immune responses, gut microbiota and plasma metabolites an integrated cross-omics approach including fecal 16S rRNA high-throughput sequencing and plasma metabolomics. The genome of the two strains was analyzed and compared using whole-genome sequencing approach to further confirm biology functions. CCFM1074 reduced arthritic symptoms while CCFM1075 did not, though both strains down-regulated the plasma IL-6 and Th17 cells proportion. CCFM1074 enhanced the proportion of Treg cells in mesenteric lymph nodes which was significantly associated with SCFAs upregulation, as well as with genomic evidence that CCFM1074 possesses more functional genes involved in carbohydrate metabolism. Moreover, CCFM1074 regulated the gut microbiota, including modulating community structure, decreasing the abundance of and and increasing the abundance of . The differential metabolites modulated by CCFM1074 including eicosapentaenoic acid and docosapentaenoic acid which involved in unsaturated fatty acids metabolism. Furthermore, alterations of gut microbial community were correlated with the plasma metabolome. In summary, CCFM1074 alleviated arthritis rebalancing gut microbiota, immune responses and plasma metabolites.
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http://dx.doi.org/10.3389/fimmu.2021.680073DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8165437PMC
May 2021

Role of Two Plant Growth-Promoting Bacteria in Remediating Cadmium-Contaminated Soil Combined with (Lab.).

Plants (Basel) 2021 May 2;10(5). Epub 2021 May 2.

College of Bioscience and Biotechnology, College of Resource and Environment, Hunan Agricultural University, Changsha 410128, China.

spp. are energy plants and excellent candidates for phytoremediation approaches of metal(loid)s-contaminated soils, especially when combined with plant growth-promoting bacteria. Forty-one bacterial strains were isolated from the rhizosphere soils and roots tissue of five dominant plants ( Levl., Vaniot Houtt, L., Tenore, and Lab.) colonizing a cadmium (Cd)-contaminated mining area (Huayuan, Hunan, China). We subsequently tested their plant growth-promoting (PGP) traits (e.g., production of indole-3-acetic acid, siderophore, and 1-aminocyclopropane-1-carboxylate deaminase) and Cd tolerance. Among bacteria, two strains, TS8 and MR2, presented higher Cd tolerance and showed the best results regarding in vitro growth-promoting traits. In the subsequent pot experiments using soil spiked with 10 mg Cd·kg, we investigated the effects of TS8 and MR2 strains on soil Cd phytoremediation when combined with (Lab.). After sixty days of planting (Lab.), we found that TS8 increased plant height by 39.9%, dry weight of leaves by 99.1%, and the total Cd in the rhizosphere soil was reduced by 49.2%. Although MR2 had no significant effects on the efficiency of phytoremediation, it significantly enhanced the Cd translocation from the root to the aboveground tissues (translocation factor > 1). The combination of TS8 and (Lab.) may be an effective method to remediate Cd-contaminated soils, while the inoculation of MR2 may be used to enhance the phytoextraction potential of .
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http://dx.doi.org/10.3390/plants10050912DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8147505PMC
May 2021

The influence of hyperbilirubinemia on indexes of kidney function in neonates.

Pediatr Nephrol 2021 Jun 1. Epub 2021 Jun 1.

Department of Neonatology, Xuzhou Central Hospital (Xuzhou School of Clinical Medicine of Nanjing Medical University), Xuzhou, 221009, China.

Background: To study the influence of hyperbilirubinemia on indexes of neonatal kidney function.

Methods: A prospective cohort study was conducted September 2019 to March 2020 in Neonatology Department of Xuzhou Central Hospital. Neonates with gestational age ≥ 35 weeks and aged ≤ 7 days were included and divided into mild, moderate, and severe groups according to total serum bilirubin level. Epidemiologic and demographic data and daily urine output were recorded. Total serum bilirubin, serum creatinine, serum cystatin C, serum neutrophil gelatinase-associated lipocalin (NGAL), urine NGAL, and kidney injury molecule-1 were tested before and 12~18 h after phototherapy. Parameters of kidney function were compared between groups.

Results: Fifty-three, 52, and 49 neonates were included in the mild, moderate, and severe groups, respectively. Urine NGAL was higher in severe (1.36 ± 0.24 μg/L) compared to moderate (1.22 ± 0.19 μg/L) and mild groups (1.16 ± 0.19 μg/L), and differences were statistically significant (P = 0.004 and < 0.001, respectively). Urine NGAL was not significantly different between moderate and mild groups (P > 0.05). No significant differences in other kidney function indexes were observed between the three groups (all P > 0.05). Significant reduction in urine NGAL levels 12~18 h after stopping phototherapy was found in severe group ((1.17 ± 0.28) μg/L vs. (1.35 ± 0.23) μg/L, P < 0.001). Urine NGAL positively correlated with total serum bilirubin (r = 0.575, P < 0.001). Among all cases, neither serum creatinine nor daily urine output met neonatal acute kidney injury diagnostic criteria.

Conclusion: Severe hyperbilirubinemia may temporarily impair renal tubular reabsorption functions in full-term and near-term neonates, which is likely reversible. However, it has little effect on glomerular filtration function. A higher resolution version of the Graphical abstract is available as Supplementary information.
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http://dx.doi.org/10.1007/s00467-021-05151-3DOI Listing
June 2021

Pinocembrin ameliorates arrhythmias in rats with chronic ischaemic heart failure.

Ann Med 2021 Dec;53(1):830-840

Department of Cardiology, Renmin Hospital of Wuhan University, Wuhan, China.

Objective: Ventricular arrhythmias (VAs) are a common complication of chronic ischaemic heart failure (CIHF). The purpose of this study is to investigate the efficacy of pinocembrin in a rat model of VAs induced by CIHF and further examine the possible mechanism.

Methods: Rats were subjected to ligation of left anterior descending coronary artery to mimic CIHF and then received pinocembrin treatment daily for 2 months. The vivo electrophysiology were performed to determine the effect of pinocembrin on ventricular electrical activity. The expression of Cav1.2, Kv4.2, and NGF was determined by Western blot. The structural change of ventricle was tested by the Echocardiography, Masson staining, and HE staining. The effect of pinocembrin on sympathetic nerve-related markers was detected by the immunostaining and the ELISA was used to test for biomarkers associated with heart failure.

Results: Pinocembrin increased the expression of ion channel protein Cav1.2 and Kv4.3, ameliorated the shortening of action potential duration (APD) and reduced the incidence and duration of ventricular fibrillation (VF). Pinocembrin also reduced the expression of nerve growth factor (NGF) and improved the autonomic nerve remodelling. In addition, pinocembrin reduced the area of infarct area and myocardial fibrosis, accompanied by increasing the expression of connexin protein 43 (C43).

Conclusion: We demonstrate that pinocembrin reduces cardiac nerve remodelling and protects against Vas induced by CIHF. The findings suggest that pinocembrin can be a promising candidate for the treatment of VAs.
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http://dx.doi.org/10.1080/07853890.2021.1927168DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8172224PMC
December 2021

Discovery of 5,6-Bis(4-methoxy-3-methylphenyl)pyridin-2-amine as a WSB1 Degrader to Inhibit Cancer Cell Metastasis.

J Med Chem 2021 Jun 1. Epub 2021 Jun 1.

Hangzhou Institute of Innovative Medicine, Institute of Drug Discovery and Design, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, P. R. China.

The gain of cell motility is an essential prerequisite for cancer metastasis. The ubiquitin ligase subunit WD repeat and SOCS box-containing 1 (WSB1) has been demonstrated to regulate hypoxia-driven tumor cell migration. However, there is still a lack of methods for discovering inhibitors targeting the WSB1 axis. Here, we employed phenotypic screening models and identified compound that displayed migration inhibitory activity against WSB1-overexpressing cells. Further studies indicated that it may function as a WSB1 degrader, thus leading to the accumulation of the Rho guanosine diphosphate dissociation inhibitor 2 (RhoGDI2) protein, reversing the expression of downstream F-actin and formation of membrane ruffles, and disturbing the migration capacity of cancer cells. Moreover, compound exhibited a promising anticancer metastatic effects. Our findings show the discovery of a new WSB1 degrader, providing a unique solution for the treatment of cancer metastasis.
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http://dx.doi.org/10.1021/acs.jmedchem.1c00586DOI Listing
June 2021

Investigation of absolute dose calibration accuracy for TomoTherapy using real water.

J Appl Clin Med Phys 2021 Jun 31;22(6):139-145. Epub 2021 May 31.

Department of Radiation Medicine, University of Kentucky, Lexington, Kentucky, USA.

A systematic bias in TomoTherapy output calibration was reported by the Imaging and Radiation Oncology Core Houston (IROC-H) after analyzing intensity-modulated radiation therapy (IMRT) credentialing results from hundreds of TomoTherapy units. Multiple theories were developed to explain this observation. One theory was that the use of a solid water "cheese" phantom instead of real water in the calibration measurement was the culprit. A phantom filled with distilled water was built to investigate whether our TomoTherapy was miscalibrated due to the use of a solid water phantom. A miscalibration of -1.47% was detected on our TomoTherapy unit. It is found that despite following the vendor's updated recommendation on computed tomography (CT) number to density calibration, the cheese phantom was still mapped to a density of 1.028 g/cm , rather than the 1.01 g/cm value reported in literature. When the density of the cheese phantom was modified to 1.01 g/cm in the treatment planning system, the measurement also indicated that our TomoTherapy machine was miscalibrated by -1.52%, agreeing with the real water phantom findings. Our single-institution finding showed that the cheese phantom density assignment can introduce greater than 1% errors in the TomoTherapy absolute dose calibration. It is recommended that the absolute dose calibration for TomoTherapy be performed either in real water or in the cheese phantom with the density in TPS overridden as 1.01 g/cm .
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http://dx.doi.org/10.1002/acm2.13311DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8200510PMC
June 2021

Clinical analysis of 125I seed implantation combined with Apatinib in the treatment of locally advanced lung cancer: A case series.

J Pak Med Assoc 2021 Mar;71(3):1025-1027

Department of Thoracic Surgery, Tianjin First Central Hospital, Tianjin, China.

This clinical analysis of 125I seed implantation combined with Apatinib in the treatment of locally advanced lung cancer with negative driving genes was retrospectively performed on 19 patients in the Department of Thoracic Surgery, Tianjin First Central Hospital, from January 2018 to May 2019. Twelve cases were treated with Apatinib after 125I implantation, while the other seven were treated with 125I implantation only. IL-2R, IL-6 and TNF-α before and after the treatment, imaging changes every two months and related side effects were recorded. After the treatment, IL-2R, IL-6 and TNF-α of all the patients decreased in the first month, which was more obvious in combined therapy patients; the total effective rate in combined therapy patients was significantly higher than the others. There were no fatal complications, and all the side-effects were well tolerated by medical treatment. It shows that 125I seed implantation combined with Apatinib is effective and safe in the treatment of locally advanced lung cancer.
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http://dx.doi.org/10.47391/JPMA.1442DOI Listing
March 2021

Brain Tumor Segmentation via Multi-Modalities Interactive Feature Learning.

Front Med (Lausanne) 2021 13;8:653925. Epub 2021 May 13.

Department of Radiology, The 1st Medical Center, Chinese PLA General Hospital, Beijing, China.

Automatic segmentation of brain tumors from multi-modalities magnetic resonance image data has the potential to enable preoperative planning and intraoperative volume measurement. Recent advances in deep convolutional neural network technology have opened up an opportunity to achieve end-to-end segmenting the brain tumor areas. However, the medical image data used in brain tumor segmentation are relatively scarce and the appearance of brain tumors is varied, so that it is difficult to find a learnable pattern to directly describe tumor regions. In this paper, we propose a novel cross-modalities interactive feature learning framework to segment brain tumors from the multi-modalities data. The core idea is that the multi-modality MR data contain rich patterns of the normal brain regions, which can be easily captured and can be potentially used to detect the non-normal brain regions, i.e., brain tumor regions. The proposed multi-modalities interactive feature learning framework consists of two modules: cross-modality feature extracting module and attention guided feature fusing module, which aim at exploring the rich patterns cross multi-modalities and guiding the interacting and the fusing process for the rich features from different modalities. Comprehensive experiments are conducted on the BraTS 2018 benchmark, which show that the proposed cross-modality feature learning framework can effectively improve the brain tumor segmentation performance when compared with the baseline methods and state-of-the-art methods.
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http://dx.doi.org/10.3389/fmed.2021.653925DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8158657PMC
May 2021

CircRNA circ_0006677 Inhibits the Progression and Glycolysis in Non-Small-Cell Lung Cancer by Sponging miR-578 and Regulating SOCS2 Expression.

Front Pharmacol 2021 13;12:657053. Epub 2021 May 13.

Department of Oncology, Zhongshan Hospital Xiamen University, Xiamen, China.

Circular RNAs (circRNAs) have been demonstrated in playing an important role in the physiological and pathological processes (such as cancer). This paper aims to clarify the role of Circ_0006677 in non-small-cell lung cancer (NSCLC) progression. Using clinical data and cell line models, we revealed the tumor-suppressive role of circ_0006677 in lung cancer. Using the online bioinformatics tool, we predicted the target of circ_0006677 and further validated its regulatory mechanisms responsible for its tumor suppressor function in NSCLC. Circ_0006677 expression was reduced in NSCLC tissues of patients and lung cancer cells in comparison to adjacent normal tissues. Lower expression of circ_0006677 was significantly associated with poorer patient survival. Overexpression of circ_0006677 significantly inhibited the ability of NSCLC cell proliferation, migration, invasion, and glycolysis. Mechanically, circ_0006677 could inhibit NSCLC progression and glycolysis by regulating the expression of the signal transducer inhibitor SOSC2 through sponging microRNA-578 (miR-578). Circ_0006677 prevents the progression of NSCLC modulating the miR-578/SOSC2 axis.
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http://dx.doi.org/10.3389/fphar.2021.657053DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8155686PMC
May 2021

Biomimetic tubular scaffold with heparin conjugation for rapid degradation in in situ regeneration of a small diameter neoartery.

Biomaterials 2021 Jul 12;274:120874. Epub 2021 May 12.

Department of Cardiac Surgery, The University of Michigan, Ann Arbor, MI, 48109, USA. Electronic address:

To address the clinical need for readily available small diameter vascular grafts, biomimetic tubular scaffolds were developed for rapid in situ blood vessel regeneration. The tubular scaffolds were designed to have an inner layer that is porous, interconnected, and with a nanofibrous architecture, which provided an excellent microenvironment for host cell invasion and proliferation. Through the synthesis of poly(spirolactic-co-lactic acid) (PSLA), a highly functional polymer with a norbornene substituting a methyl group in poly(l-lactic acid) (PLLA), we were able to covalently attach biomolecules onto the polymer backbone via thiol-ene click chemistry to impart desirable functionalities to the tubular scaffolds. Specifically, heparin was conjugated on the scaffolds in order to prevent thrombosis when implanted in situ. By controlling the amount of covalently attached heparin we were able to modulate the physical properties of the tubular scaffold, resulting in tunable wettability and degradation rate while retaining the porous and nanofibrous morphology. The scaffolds were successfully tested as rat abdominal aortic replacements. Patency and viability were confirmed through dynamic ultrasound and histological analysis of the regenerated tissue. The harvested tissue showed excellent vascular cellular infiltration, proliferation, and migration with laminar cellular arrangement. Furthermore, we achieved both complete reendothelialization of the vessel lumen and native-like media extracellular matrix. No signs of aneurysm or hyperplasia were observed after 3 months of vessel replacement. Taken together, we have developed an effective vascular graft able to generate small diameter blood vessels that can function in a rat model.
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http://dx.doi.org/10.1016/j.biomaterials.2021.120874DOI Listing
July 2021

Identification of cumin and fennel from different regions based on generative adversarial networks and near infrared spectroscopy.

Spectrochim Acta A Mol Biomol Spectrosc 2021 Nov 13;260:119956. Epub 2021 May 13.

College of Software, Xinjiang University, Urumqi 830046, Xinjiang, China; Key Laboratory of Signal Detection and Processing, Xinjiang University, Urumqi 830046, Xinjiang, China. Electronic address:

Cumin (Cuminum cyminum) and fennel (Foeniculum vulgare) are widely used seasonings and play a very important role in industries such as breeding, cosmetics, winemaking, drug discovery, and nano-synthetic materials. However, studies have shown that cumin and fennel from different regions not only differ greatly in the content of lipids, phenols and proteins but also the substances contained in their essential oils are also different. Therefore, realizing precise identification of cumin and fennel from different regions will greatly help in quality control, market fraud and production industrialization. In this experiment, cumin and fennel samples were collected from each region, a total of 480 NIR spectra were collected. We used deep learning and traditional machine learning algorithms combined with near infrared (NIR) spectroscopy to identify their origin. To obtain the model with the best generalization performance and classification accuracy, we used principal component analysis (PCA) to reduce spectral data dimensionality after Rubberband baseline correction, and then established classification models including quadratic discriminant analysis based on PCA (PCA-QDA) and multilayer perceptron based on PCA (PCA-MLP). We also directly input the spectral data after baseline correction into convolutional neural networks (CNN) and generative adversarial networks (GAN). The experimental results show that GAN is more accurate than the PCA-QDA, PCA-MLP and CNN models, and the classification accuracy reached 100%. In the cumin and fennel classification experiment in the same region, the four models achieve great classification results from three regions under the condition that all model parameters remain unchanged. The experimental results show that when the training data are limited and the dimension is high, the model obtained by GAN using competitive learning has more generalization ability and higher classification accuracy. It also provides a new method for solving the problem of limited training data in food research and medical diagnosis in the future.
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http://dx.doi.org/10.1016/j.saa.2021.119956DOI Listing
November 2021

Importance of Lattice Constants in QM/MM Calculations on Metal-Organic Frameworks.

J Phys Chem B 2021 Jun 26;125(22):5786-5793. Epub 2021 May 26.

Department of Chemistry, Inorganometallic Catalyst Design Center, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, United States.

Metal-organic frameworks (MOFs) are crystalline materials with novel physical and chemical properties. Computational simulations have become powerful complements to experiment for understanding catalysis in MOFs and developing new MOFs and their applications. However, due to their relatively large and complex structures, MOFs can be burdensome for fully quantum mechanical calculations. A combined quantum mechanical and molecular mechanical (QM/MM) method that combines the accuracy of fully quantum mechanical methods and the efficiency of MM methods is therefore attractive. In this study, we employ a QM/MM method for the study of two classes of chemical process in a MOF: the conversion of reaction intermediates in an Ir-containing borylation catalyst supported on MOF UiO-67 and the diffusion of a diborylated methane molecule in the pristine UiO-67 framework. We compare the QM/MM results with full-quantum mechanical results on large systems to validate the accuracy of the applied QM/MM method. In the first case, we consider a model of the entire system by partitioning it into subsystems that interact covalently, and in the second case the subsystem interaction is mainly steric. We observe that the QM/MM results agree with the full-quantum mechanical results within an average of 4 kcal/mol in the first case with strong electronic interactions and within an average of 3 kcal/mol in the case with only noncovalent interactions. An important lesson learned from the present study is that the quantitative results are very sensitive to the lattice constants predicted by the MM method used in the QM/MM calculations.
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http://dx.doi.org/10.1021/acs.jpcb.1c02328DOI Listing
June 2021

Direct Dynamics Trajectories Reveal Nonstatistical Coordination Intermediates and Demonstrate that σ and π-Coordination Are Not Required for Rhenium(I)-Mediated Ethylene C-H Activation.

J Am Chem Soc 2021 Jun 26;143(22):8367-8374. Epub 2021 May 26.

Department of Chemistry and Biochemistry, Brigham Young University, Provo, Utah 84602, United States.

The C-H activation reaction between Cp(PMe)Re and ethylene results in kinetic selectivity for the Re-vinyl hydride over the thermodynamically more stable Cp(PMe)Re(η-ethylene) π-complex . While transition-state and variational transition-state structures were located for individual pathways leading to and , DFT and CCSD(T) energies predict a large kinetic selectivity of 10-10, which is incompatible with the experimental 10:1 ratio. DFT direct quasiclassical trajectories revealed that the transition states do not provide a qualitatively correct reaction mechanism or a quantitatively correct selectivity due to a nonstatistical σ-CH coordination intermediate that precedes the transition states for C-H activation and π coordination. Using metadynamics and quasiclassical direct dynamics, we show that trajectories for the reaction between Cp(PMe)Re and ethylene result in direct formation of either the Re-vinyl hydride or the π-complex . Trajectories leading to the Re-vinyl hydride skip σ-coordination and do not require π-coordination. Consistent with experiments, trajectory selectivity provides a relatively small kinetic selectivity for the Re-vinyl hydride.
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http://dx.doi.org/10.1021/jacs.1c01709DOI Listing
June 2021