Publications by authors named "Rui Wang"

4,646 Publications

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Highly selective two-photon fluorescent off-on probes for imaging tyrosinase activity in living cells and tissues.

Chem Commun (Camb) 2021 Jun 21. Epub 2021 Jun 21.

Department of Chemistry and Nanoscience, Ewha Womans University, Seoul, 120-750, Korea.

A coumarin-based two-photon (TP) fluorescent off-on probe has been developed for detecting tyrosinase activity. High selectivity, sensitivity and biocompatibility enable the probes to successfully image tyrosinase activity in live cells and tissues using TP microscopy.
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http://dx.doi.org/10.1039/d1cc02374hDOI Listing
June 2021

Investigating Target Gene Function in a CD40 Agonistic Antibody-induced Colitis Model using CRISPR/Cas9-based Technologies.

J Vis Exp 2021 Jun 2(172). Epub 2021 Jun 2.

AbbVie, Cambridge Research Center;

The immune system functions to defend humans against foreign invaders such as bacteria and viruses. However, disorders of the immune system may lead to autoimmunity, inflammatory disease, and cancer. The inflammatory bowel diseases (IBD)-Crohn's disease (CD) and ulcerative colitis (UC)-are chronic diseases marked by relapsing intestinal inflammation. Although IBD is most prevalent in Western countries (1 in 1,000), incident rates are increasing around the world. Through association studies, researchers have linked hundreds of genes to the pathology of IBD. However, the elaborate pathology behind IBD and the high number of potential genes pose significant challenges in finding the best therapeutic targets. Additionally, the tools needed to functionally characterize each genetic association introduce many rate-limiting factors such as the generation of genetically modified mice for each gene. To investigate the therapeutic potential of target genes, a model system has been developed using clustered regularly interspaced short palindromic repeats (CRISPR)/CRISPR-associated endonuclease (Cas9)-based technologies and a cluster of differentiation 40 (CD40) agonistic antibody. The present study shows that CRISPR/Cas9-mediated editing in the immune system can be used to investigate the impact of genes in vivo. Limited to the hematopoietic compartment, this approach reliably edits the resulting reconstituted immune system. CRISPR/Cas9-edited mice are generated faster and are far less expensive than traditional genetically modified mice. Furthermore, CRISPR/Cas9 editing of mice has significant scientific advantages compared to generating and breeding genetically modified mice such as the ability to evaluate targets that are embryonic lethal. Using CD40 as a model target in the CD40 agonistic antibody-induced colitis model, this study demonstrates the feasibility of this approach.
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http://dx.doi.org/10.3791/61618DOI Listing
June 2021

Guanosine ameliorates positive symptoms of schizophrenia modulating 5-HT and 5-HT receptors.

Am J Transl Res 2021 15;13(5):4040-4054. Epub 2021 May 15.

Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science & Technology Shanghai 200237, China.

Schizophrenia is a serious mental disorder characterized by hallucinations, delusions, and extremely disordered thinking and behavior. There are several hypotheses of pathogenesis in schizophrenia: dopaminergic, glutamatergic, or serotonergic hyperfunction. Guanosine reportedly protects the central nervous system by modulating the glutamatergic system. Thus, we assumed that guanosine may exert a positive effect on the pathophysiology of schizophrenia. Herein, we demonstrated that guanosine significantly reduced MK-801-induced hyperlocomotion and stereotyped behaviors, but showed no effect on hyperlocomotion induced by d-amphetamine, indicating that guanosine may directly affect the glutamatergic system. Guanosine dose-dependently reduced 5-HTP-induced wet dog shakes (WDS) and other serotonin syndromes (SS) behaviors, indicating that it might block serotonin 5-HT or 5-HT receptors. Finally, we confirm that that guanosine modulates serotonin 5-HT and 5-HT receptors and it might be anti-schizophrenic partly through pertussis toxin-sensitive G-coupled PI3K/Akt signaling. Collectively, this study provides possible compounds and mechanisms for therapeutic effects on schizophrenia.
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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8205766PMC
May 2021

The effect of music, massage, yoga and exercise on antenatal depression: A meta-analysis.

J Affect Disord 2021 Jun 8;292:592-602. Epub 2021 Jun 8.

Department of Nursing, Women's Hospital of Nanjing Medical University (Nanjing Maternity and Child Health Care Hospital), Jiangsu, China. Electronic address:

Background: Prenatal depression affects 20.7 percent of women worldwide, which was associated with preterm birth, low birth weight and Apgar score, as well as cognitive, emotional and behavioral development disorders. We conducted a systematic review and meta-analysis to retrieve the latest and best evidence about music, massage, yoga and exercise in the prevention and treatment of prenatal depression, and to preliminarily compare the four methods to explore the most effective means. We also compared different types of yoga and music, in order to find the most effective type of intervention.

Methods: A comprehensive literature search was carried out through six databases on randomized controlled trials (RCTs). Effects were summarized by a random effects model using mean differences with 95% confidence intervals. Evidence quality was assessed using the Grading of Recommendations Assessment, Development, and Evaluation (GRADE) criteria.

Results: This research found low to very low evidence that yoga, exercise, music and massage could reduce antenatal depression. Among them, music may be the most effective intervention, and integrated yoga other than simple yoga would improve prenatal depression. The effect of Chinese Medicine Five Element Music may be better than ordinary music.

Conclusion: It is important to support prenatal depression patients to make informed decisions about their behavior therapy.
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http://dx.doi.org/10.1016/j.jad.2021.05.122DOI Listing
June 2021

The neuroprotective role of morroniside against spinal cord injury in female rats.

Neurochem Int 2021 Jun 17:105105. Epub 2021 Jun 17.

Department of Clinical Laboratory, The First Affiliated Hospital of Bengbu Medical College, 287 Chang Huai Road, Bengbu, 233004, PR China; Anhui Key Laboratory of Tissue Transplantation, Bengbu Medical College, Bengbu, 233004, PR China. Electronic address:

Spinal cord injury (SCI) is a disabling condition that often leads to permanent neurological deficits without an effective treatment. Reactive oxygen species (ROS) produced during oxidative stress play a vital role in the pathogenesis following SCI. The antioxidant morroniside is the main active component of the Chinese medicine Cornus officinalis. In recent years, it has been reported that morroniside has therapeutic effects on damage to multiple organs mediated by oxidative damage, but the effect of morroniside on SCI has not been reported. The purpose of this study was therefore to assess the therapeutic effect of morroniside on SCI, and to identify its underlying mechanism by direct intragastric administration immediately after SCI. Our study showed that morroniside treatment improved the functional recovery of rats following SCI. This behavioral improvement was associated with the higher survival in neurons and oligodendrocytes following SCI, which increased the capacity of injured spinal cord (SC) to form myelin and repair tissue, eventually contributing to improved neurological outcome. Furthermore, our study found that oxygen free radicals increased and antioxidant enzyme activity decreased in the injured SC. Interestingly, morroniside treatment decreased oxygen free radical levels and increased antioxidant enzyme activities. Together, our results suggested that morroniside may be an effective treatment for improving outcomes following SCI, and that its antioxidant activity may be one of the mechanisms by which morroniside exerts neuroprotective effects on SCI.
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http://dx.doi.org/10.1016/j.neuint.2021.105105DOI Listing
June 2021

Enhancement of anthocyanin and chromatic profiles in 'Cabernet Sauvignon' (Vitis vinifera L.) by foliar nitrogen fertilizer during veraison.

J Sci Food Agric 2021 Jun 18. Epub 2021 Jun 18.

College of Enology, College of Food Science and Engineering, College of Natural Resources and Environment, Technology Center of State Forestry and Grassland Administration, Shaanxi Engineering Research Center for Viti-Viniculture, Heyang Viti-Viniculture Station, Northwest A&F University, Yangling, 712100, China.

Background: The influence of foliar nitrogen fertilizer during veraison (FNFV) on anthocyanin accumulation and chromatic characteristics of 'Cabernet Sauvignon' grapes over two seasons were investigated.

Results: Urea and phenylalanine fertilizers (TU and TP, respectively) and the control were sprayed three times at veraison. In 2018, TU displayed a significant enhancement in total individual anthocyanins content and a* and C * profiles. In 2019, FNAV significantly improved the contents of total non-acylated, acylated anthocyanin and total individual anthocyanin and the profiles of L*, a* and C , except a* in TU. Furthermore, the whole process from phenylalanine variation to anthocyanin accumulation in grape skins was analyzed. As a whole, after the first FNFV to harvest, the increase in phenylalanine metabolism, abscisic acid content, activities of PAL, UFGT and transcript concentrations of VvPAL and VvUFGT involved in anthocyanin biosynthesis were also strong evidence for explaining the increased anthocyanin and chromatic profiles in 2019.

Conclusion: Overall, FNFV for nitrogen-deficient grapevines could significantly improve grape color, especially in 2019 veraison with a proper climate. This article is protected by copyright. All rights reserved.
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http://dx.doi.org/10.1002/jsfa.11368DOI Listing
June 2021

A Fully Automated and Integrated Microfluidic System for Efficient CTC Detection and Its Application in Hepatocellular Carcinoma Screening and Prognosis.

ACS Appl Mater Interfaces 2021 Jun 18. Epub 2021 Jun 18.

Department of General Surgery, Department of Pathology, Department of Ultrasound, Xiang'an Hospital of Xiamen University, School of Medicine, Xiamen University, Xiamen 361101, China.

Analysis of circulating tumor cells (CTCs) is regarded as a useful diagnostic index to monitor tumor development and guide precision medicine. Although the immunoassay is a common strategy for CTC identification and heterogeneity characterization, it is challenged by poor reaction efficiency and laborious manipulations in microdevices, which hinder the sensitivity, throughput, simplification, and applicability. To meet the need for rapid, sensitive, and simple CTC analysis, we developed an efficient CTC detection system by integrating a 3D printed off-chip multisource reagent platform, a bubble retainer, and a single CTC capture microchip, which can achieve CTC capture and identification within 90 min. Compared with traditional CTC identification methods, this system decreases immunostaining time and antibody consumption by 90% and performs the on-chip immunoassay in a fully automated manner. Using this system, CTCs from the peripheral blood of 19 patients with various cancers were captured, detected, and compared with clinical data. The system shows great potential for early screening, real-time monitoring, and precision medicine for hepatocellular carcinoma (HCC). With the advantages of automation, stability, economy, and user-friendly operation, the proposed system is promising for clinical scenarios.
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http://dx.doi.org/10.1021/acsami.1c06337DOI Listing
June 2021

Homocysteine-induced neural tube defects in chick embryos via oxidative stress and DNA methylation associated transcriptional down-regulation of miR-124.

Toxicol Res (Camb) 2021 May 26;10(3):425-435. Epub 2021 Apr 26.

Graduate School of Peking Union Medical College, Beijing 100730, China.

Although moderate homocysteine (HCY) elevation is associated with neural tube defects (NTDs), the underlying mechanisms have not been elucidated. In this study, we aimed to investigate that whether HCY-induced NTDs were associated with oxidative stress and methyl metabolism in chick embryos. The potential role of miR-124 in neurogenesis was also investigated. In this study, increased intracellular oxidative species and alterations in DNA methylation were observed following HCY treatment. This alteration coincided with decreases of Mn superoxide dismutase and glutathione peroxidase activities, as well as the expression of anti-rabbit DNA methyltransferase (DNMT) 1 and 3a. In addition, HCY induced significant decreases of S-adenosylmethionine (SAM)/S-adenosylhomocysteine (SAH) ( < 0.05). N-acetyl-L-cysteine and choline ameliorated global DNA hypomethylation induced by HCY. MiR-124 levels were significantly suppressed by HCY ( < 0.05), while elevated by 5-aza-2'-deoxycytidine (5-aza-dC). MiR-124 knockdown resulted in spina bifida occulta. Our research suggests that HCY-induced NTDs were associated with oxidative stress and methyl metabolism in chick embryos. MiR-124 down-regulation may occur via epigenetic mechanisms and contribute to HCY-induced NTDs in chick embryo models.
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http://dx.doi.org/10.1093/toxres/tfab020DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8201575PMC
May 2021

Single-Layer ZnO Hollow Hemispheres Enable High-Performance Self-Powered Perovskite Photodetector for Optical Communication.

Nanomicro Lett 2021 Feb 12;13(1):70. Epub 2021 Feb 12.

Hubei Key Laboratory of Ferro and Piezoelectric Materials and Devices, School of Microelectronics and Faculty of Physics and Electronic Science, Hubei University, Wuhan, 430062, People's Republic of China.

The carrier transport layer with reflection reduction morphology has attracted extensive attention for improving the utilization of light. Herein, we introduced single-layer hollow ZnO hemisphere arrays (ZHAs) behaving light trapping effect as the electron transport layer in perovskite photodetectors (PDs). The single-layer hollow ZHAs can not only reduce the reflection, but also widen the angle of the effective incident light and especially transfer the distribution of the optical field from the ZnO/FTO interface to the perovskite active layer confirmed by the 3D finite-difference time-domain simulation. These merits benefit for the generation, transport and separation of carriers, improving the light utilization efficiency. Finally, our optimized FTO/ZHA/CsPbBr/carbon structure PDs showed high self-powered performance with a linear dynamic range of 120.3 dB, a detectivity of 4.2 × 10 Jones, rise/fall time of 13/28 µs and the f of up to 28 kHz. Benefiting from the high device performance, the PD was demonstrated to the application in the directional transmission of encrypted files as the signal receiving port with super high accuracy. This work uniquely utilizes the features of high-performance self-powered perovskite PDs in optical communication, paving the path to wide applications of all-inorganic perovskite PDs.
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http://dx.doi.org/10.1007/s40820-021-00596-5DOI Listing
February 2021

Investigation on the characteristics and mechanisms of ACE inhibitory peptides by a thorough analysis of all 8000 tripeptides via binding free energy calculation.

Food Sci Nutr 2021 Jun 3;9(6):2943-2953. Epub 2021 May 3.

Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development School of Chemistry and Molecular Engineering East China Normal University Shanghai China.

Food-derived angiotensin I-converting enzyme (ACE) inhibitory peptides represent a potential source of new antihypertensive. However, their characteristics and binding mechanisms were not well understood. In this study, novel energy calculation and experimentation were combined to elucidate the characteristics and mechanisms of ACE inhibitory tripeptides. ACE inhibitory activity of all 8,000 tripeptides was investigated by in silico experiments. IC values of the five top-rated tripeptides ranged from 5.86 to 21.84 μM. Five hundred top-ranked tripeptides were chosen for detailed structure-activity analysis, and a significant preference for aromatic amino acids at both C- and N-terminus was found. By binding free energy analysis of nine representative tripeptides via MM/GBSA, electrostatic energy was found to be the leading energy that contributed to the binding of ACE with its high affinity tripeptides. Besides, S355, V380, and V518, three residues positioned around the classical binding pockets of ACE, also played a key role in ACE's binding. Therefore, for tripeptides, their binding pockets in ACE were redefined. In conclusion, the characteristics of ACE inhibitory peptides were more deeply illustrated by the thorough analysis of all tripeptides. The energy analysis allows a better understanding of the binding mechanisms of ACE inhibitory peptides, which could be used to redesign the ACE inhibitors for stronger inhibitory activity.
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http://dx.doi.org/10.1002/fsn3.2253DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8194939PMC
June 2021

Cerebral Small Vessel Disease Associated With Atrial Fibrillation Among Older Adults: A Population-Based Study.

Stroke 2021 Jun 17:STROKEAHA120031573. Epub 2021 Jun 17.

Aging Research Center, Department of Neurobiology, Care Sciences and Society, Karolinska Institutet, Stockholm University, Sweden. (M.D., R.W., G.K., E.J.L., Y.L., L.F., C.Q.).

Background And Purpose: Cerebral small vessel disease, as a potential mechanism underlying the association between atrial fibrillation (AF) and dementia, remains poorly investigated. In this cohort study, we sought to examine the association between AF and cerebral small vessel disease markers among older adults.

Methods: Data on 336 participants (age ≥60 years, mean 70.2 years; 60.2% women) free of dementia, disability, and cerebral infarcts were derived from the population-based Swedish National Study on Aging and Care in Kungsholmen. Structural brain magnetic resonance imaging examinations were performed at baseline (2001-2004) and follow-ups (2004-2007 and 2007-2010). Magnetic resonance imaging markers of cerebral small vessel disease included perivascular spaces, lacunes, and volumes of white matter hyperintensities, lateral ventricles, and total brain tissue. AF was assessed at baseline and follow-ups through clinical examinations, electrocardiogram, and medical records. Data were analyzed using linear mixed-effects models.

Results: At baseline, 18 persons (5.4%) were identified to have prevalent AF and 17 (5.6%) developed incident AF over the 6-year follow-up. After multivariable adjustment, AF was significantly associated with a faster annual increase in white matter hyperintensities volume (β coefficient=0.45 [95% CI, 0.04-0.86]) and lateral ventricular volume (0.58 [0.13-1.02]). There was no significant association of AF with annual changes in perivascular spaces number (β coefficient=0.53 [95% CI, -0.27 to 1.34]) or lacune number (-0.01 [-0.07 to 0.05]).

Conclusions: Independent of cerebral infarcts, AF is associated with accelerated progression of white matter lesions and ventricular enlargement among older adults.
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http://dx.doi.org/10.1161/STROKEAHA.120.031573DOI Listing
June 2021

Nicotinamide mononucleotide-elicited NAMPT signaling activation aggravated adjuvant-induced arthritis in rats by affecting peripheral immune cells differentiation.

Int Immunopharmacol 2021 Jun 12;98:107856. Epub 2021 Jun 12.

Department of Traditional Chinese Medicine, the First Affiliated Hospital of Wannan Medical College (Yijishan Hospital), Wuhu 241000, China; Research Center of Integration of Traditional Chinese and Western Medicine, Wannan Medical College, Wuhu 241000, China; Key Laboratory of Non-coding RNA Transformation Research of Anhui Higher Education Institution, Wannan Medical College, Wuhu 241000, China. Electronic address:

Supplement of nicotinamide mononucleotide (NMN), the direct precursor of nicotinamide adenine dinucleotide (NAD) has gained prominence due to the significant anti-aging potentials of nicotinamide phosphoribosyltransferas (NAMPT)/NAD signaling. Because over-expression of NAMPT is deeply implicated in inflammatory arthritis, we investigated the effects of NMN supplement on rats with adjuvant-induced arthritis (AIA). Tested rats were given oral treatment of NMN at 200 mg/kg/day for 25 days. Arthritis score and body weight were periodically recorded. Clinical outcomes were evaluated based on arthritic manifestations, ELISA analysis and histological examination. T cells subsets were analyzed by flow cytometry. Expressions of protein and mRNA were assessed by immunoblotting and PCR methods, respectively. Levels of CD172a, CD43, and NAMPT in peripheral blood mononuclear cells (PBMCs) were investigated by immunofluorescence approach. Obtained results were further validated by experiments in vitro. Generally, NMN exacerbated AIA severity in rats. It deteriorated MMP3-controlled tissues damages, and altered immune profile by increasing Th17/Treg cells ratio. The up-regulation of NAMPT in PBMCs from NMN-treated rats was confirmed by both immunofluorescence and PCR experiments, which was synchronized with significant increase in iNOS, MCP-1, IL-1β expression. NMN-primed AIA PBMCs were potent in up-regulating MCP-1, IL-1β, MMP3 and p-JNK expression in synovioblast. NMN stimulus barely affected Th17 cells count in in vitro cultured splenocytes, but it greatly potentiated the capability of AIA monocytes in inducing IL-17α secretion and Th17 cells differentiation in the co-cultured splenocytes. It suggested that long-term NMN supplement could exacerbate inflammatory arthritis by reshaping the immune milieu through the up-regulation of NAMPT.
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http://dx.doi.org/10.1016/j.intimp.2021.107856DOI Listing
June 2021

Phase-shifted demodulation technique with additional modulation based on a 3 × 3 coupler and EFA for the interrogation of fiber-optic interferometric sensors.

Opt Lett 2021 Jun;46(12):2900-2903

A phase-shifted demodulation technique with a 3×3 coupler and ellipse fitting algorithm (EFA) for the interrogation of interferometric sensors is proposed. To reduce the error of the EFA as to measure small phase signals, additional phase modulation is introduced. The additional modulation provides a walk of the operating point along the Lissajous ellipse large enough to permit calculation of the ellipse parameters at every moment. Experimental result shows that this technique demonstrates high accuracy and stability for measuring small phase signals. The setting of this technology expands the application of the EFA in fiber-optic phase demodulation technology.
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http://dx.doi.org/10.1364/OL.420655DOI Listing
June 2021

Older Adults' Subjective Cognitive Decline Correlated with Subjective but Not Objective Sleep: A Mediator Role of Depression.

Int J Aging Hum Dev 2021 Jun 14:914150211024186. Epub 2021 Jun 14.

26463 Faculty of Psychology, Southwest University, Chongqing, China.

This study examined the relationship between older adults' subjective versus objective sleep and subjective cognitive decline (SCD), and explored the role of depression on this association. One hundred and four community-dwelling older adults underwent a week of actigraphic sleep monitoring, and completed a series of neuropsychological screeners. Older adults'SCD score was positively correlated with subjective insomnia, but not with objective sleep parameters. Further mediation modeling revealed that older adults'depression mediated the association between subjective insomnia and SCD. Subjective sleep, rather than objective sleep, may be a more sensitive indicator for older adults' SCD, with depression symptoms appearing to account for most of the variance. These findings extend our perspective on the relationship between sleep disruption and cognitive decline, and highlight the necessity of early targeted interventions on sleep to reduce the risk of cognitive impairment in the elderly with SCD.
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http://dx.doi.org/10.1177/00914150211024186DOI Listing
June 2021

Catalytic asymmetric multiple dearomatizations of phenols enabled by a cascade 1,8-addition and Diels-Alder reaction.

Chem Sci 2019 Dec 6;11(3):671-676. Epub 2019 Dec 6.

Key Laboratory of Preclinical Study for New Drugs of Gansu Province, Institute of Drug Design & Synthesis, School of Basic Medical Sciences, Lanzhou University Lanzhou 730000 China

A direct catalytic asymmetric multiple dearomatization reaction of phenols was disclosed, which provides expedient access to a series of architecturally complex polycyclic compounds bearing four stereogenic centers in high enantiopurity. The key to achieve such a transformation is the combination of a dearomative 1,8-addition of β-naphthols to -quinone methides generated from propargylic alcohols and a subsequent intramolecular dearomative Diels-Alder reaction. Noteworthily, this protocol enrichs not only the diversity of dearomatized products but also the toolbox of dearomatization strategies.
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http://dx.doi.org/10.1039/c9sc05320dDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8146773PMC
December 2019

A critical review on approaches for electrolytic manganese residue treatment and disposal technology: Reduction, pretreatment, and reuse.

J Hazard Mater 2021 Jun 2;418:126235. Epub 2021 Jun 2.

Key Laboratory of High-temperature and High-pressure Study of the Earth's Interior, Institute of Geochemistry, Chinese Academy of Sciences, Guiyang 550081, China.

Electrolytic manganese residue (EMR) has become a barrier to the sustainable development of the electrolytic metallic manganese (EMM) industry. EMR has a great potential to harm local ecosystems and human health, due to it contains high concentrations of soluble pollutant, especially NH and Mn, and also the possible dam break risk because of its huge storage. There seems to be not a mature and stable industrial solution for EMR, though a lot of researches have been done in this area. Hence, by fully considering the EMM ecosystem, we analyzed the characteristics and eco-environmental impact of EMR, highlighted state-of-the-art technologies for EMR reduction, pretreatment, and reuse; indicated the factors that block EMR treatment and disposal; and proposed plausible and feasible suggestions to solve this problem. We hope that the results of this review could help solve the problem of EMR and thus promote the sustainable development of EMM industry.
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http://dx.doi.org/10.1016/j.jhazmat.2021.126235DOI Listing
June 2021

Prediction and mitigation of mutation threats to COVID-19 vaccines and antibody therapies.

Chem Sci 2021 Apr 13;12(20):6929-6948. Epub 2021 Apr 13.

Department of Mathematics, Michigan State University MI 48824 USA

Antibody therapeutics and vaccines are among our last resort to end the raging COVID-19 pandemic. They, however, are prone to over 5000 mutations on the spike (S) protein uncovered by a Mutation Tracker based on over 200 000 genome isolates. It is imperative to understand how mutations will impact vaccines and antibodies in development. In this work, we first study the mechanism, frequency, and ratio of mutations on the S protein which is the common target of most COVID-19 vaccines and antibody therapies. Additionally, we build a library of 56 antibody structures and analyze their 2D and 3D characteristics. Moreover, we predict the mutation-induced binding free energy (BFE) changes for the complexes of S protein and antibodies or ACE2. By integrating genetics, biophysics, deep learning, and algebraic topology, we reveal that most of the 462 mutations on the receptor-binding domain (RBD) will weaken the binding of S protein and antibodies and disrupt the efficacy and reliability of antibody therapies and vaccines. A list of 31 antibody disrupting mutants is identified, while many other disruptive mutations are detailed as well. We also unveil that about 65% of the existing RBD mutations, including those variants recently found in the United Kingdom (UK) and South Africa, will strengthen the binding between the S protein and human angiotensin-converting enzyme 2 (ACE2), resulting in more infectious COVID-19 variants. We discover the disparity between the extreme values of RBD mutation-induced BFE strengthening and weakening of the bindings with antibodies and angiotensin-converting enzyme 2 (ACE2), suggesting that SARS-CoV-2 is at an advanced stage of evolution for human infection, while the human immune system is able to produce optimized antibodies. This discovery, unfortunately, implies the vulnerability of current vaccines and antibody drugs to new mutations. Our predictions were validated by comparison with more than 1400 deep mutations on the S protein RBD. Our results show the urgent need to develop new mutation-resistant vaccines and antibodies and to prepare for seasonal vaccinations.
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http://dx.doi.org/10.1039/d1sc01203gDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8153213PMC
April 2021

Unveiling the molecular mechanism of SARS-CoV-2 main protease inhibition from 137 crystal structures using algebraic topology and deep learning.

Chem Sci 2020 Sep 30;11(44):12036-12046. Epub 2020 Sep 30.

Department of Mathematics, Michigan State University MI 48824 USA

Currently, there is neither effective antiviral drugs nor vaccine for coronavirus disease 2019 (COVID-19) caused by acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Due to its high conservativeness and low similarity with human genes, SARS-CoV-2 main protease (M) is one of the most favorable drug targets. However, the current understanding of the molecular mechanism of M inhibition is limited by the lack of reliable binding affinity ranking and prediction of existing structures of M-inhibitor complexes. This work integrates mathematics (, algebraic topology) and deep learning (MathDL) to provide a reliable ranking of the binding affinities of 137 SARS-CoV-2 M inhibitor structures. We reveal that Gly143 residue in M is the most attractive site to form hydrogen bonds, followed by Glu166, Cys145, and His163. We also identify 71 targeted covalent bonding inhibitors. MathDL was validated on the PDBbind v2016 core set benchmark and a carefully curated SARS-CoV-2 inhibitor dataset to ensure the reliability of the present binding affinity prediction. The present binding affinity ranking, interaction analysis, and fragment decomposition offer a foundation for future drug discovery efforts.
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http://dx.doi.org/10.1039/d0sc04641hDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8162568PMC
September 2020

Total Cerebral Small Vessel Score Association With Hoehn and Yahr Stage in Parkinson's Disease.

Front Aging Neurosci 2021 28;13:682776. Epub 2021 May 28.

Department of Neurology, Parkinson's Disease and Extra Pyramidal Disease Diagnosis and Treatment Center, Beijing Hospital, National Center of Gerontology, Institute of Geriatric Medicine, Chinese Academy of Medical Sciences, Beijing, China.

: This study aimed to evaluate the total cerebral small vessel disease (CSVD) score in patients with Parkinson's disease (PD) at different stages and related factors. : A 100 and seven patients with idiopathic PD and 62 normal controls (NCs) who underwent brain magnetic resonance imaging (MRI) were enrolled. PD patients were divided into two groups: early PD [(Hoehn and Yahr (H&Y) 1-1.5, = 36)] and advanced PD (H&Y 2-4, = 71) groups. We calculated the total CSVD score for each participant based on lacunes, high-grade white matter hyperintensities (WMH), enlarged perivascular spaces (EPVS), and cerebral microbleeds (CMBs). Differences in total CSVD score between the PD and NCs and between the two subgroups were compared. In addition, a multivariate logistic regression analysis was conducted to investigate the association between CSVD markers and clinical variables in PD. : Lacunes were found in 9.3% of patients with PD, periventricular WMH (PVWMH) in 89.7%, deep WMH (DWMH) in 81.3%, EPVS in 85%, and CMBs in 2.8%. Compared with NCs, patients with PD showed higher PVWMH and DWMH scores. Advanced PD patients exhibited greater PVWMH ( = 0.041), DWMH ( = 0.046), and total CSVD score ( = 0.044) than the early PD group. After adjusting for multiple variables, higher H&Y stage was independently correlated with increased total CSVD score (OR = 2.667, 95% CI 1.154-2.266) and PVWMH score (OR = 2.237, 95% CI 1.084-1.696). : CSVD may play a critical role in patients with PD. The total CSVD score is a potential neuroimaging marker for monitoring the progression of PD.
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http://dx.doi.org/10.3389/fnagi.2021.682776DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8192831PMC
May 2021

Monthly Patterns of Ammonia Over the Contiguous United States at 2-km Resolution.

Geophys Res Lett 2021 Mar;48(5)

Department of Civil and Environmental Engineering, Princeton University, Princeton, NJ, USA.

Monthly, high-resolution (∼2 km) ammonia (NH) column maps from the Infrared Atmospheric Sounding Interferometer (IASI) were developed across the contiguous United States and adjacent areas. Ammonia hotspots (95th percentile of the column distribution) were highly localized with a characteristic length scale of 12 km and median area of 152 km. Five seasonality clusters were identified with k-means++ clustering. The Midwest and eastern United States had a broad, spring maximum of NH (67% of hotspots in this cluster). The western United States, in contrast, showed a narrower midsummer peak (32% of hotspots). IASI spatiotemporal clustering was consistent with those from the Ammonia Monitoring Network. CMAQ and GFDL-AM3 modeled NH columns have some success replicating the seasonal patterns but did not capture the regional differences. The high spatial-resolution monthly NH maps serve as a constraint for model simulations and as a guide for the placement of future, ground-based network sites.
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http://dx.doi.org/10.1029/2020gl090579DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8193802PMC
March 2021

A High-Throughput Approach to Identify Effective Systemic Agents for the Treatment of Anaplastic Thyroid Carcinoma.

J Clin Endocrinol Metab 2021 Jun 12. Epub 2021 Jun 12.

Department of Head and Neck surgery, The University of Texas MD Anderson Cancer Center, Houston, Texas.

Background: Despite the use of aggressive multimodality treatment, most anaplastic thyroid carcinoma (ATC) patients die within a year of diagnosis. Although the combination of BRAF and MEK inhibitors has recently been approved for use in BRAF-mutated ATC, they remain effective in a minority of patients who are likely to develop drug resistance. There remains a critical clinical need for effective systemic agents for ATC with a reasonable toxicity profile to allow for rapid translational development.

Methods & Methods: Twelve human thyroid cancer cell lines with comprehensive genomic characterization were used in a high-throughput screening (HTS) of 257 compounds to select agents with maximal growth inhibition. Cell proliferation, colony formation, orthotopic thyroid models, and patient-derived xenograft models (PDX) were used to validate the selected agents.

Results: Seventeen compounds were effective and docetaxel, LBH-589, and pralatrexate were selected for additional in vitro and in vivo analysis as they have been previously approved by the FDA for other cancers. Significant tumor growth inhibition (TGI) was detected in all tested models treated with LBH-589; pralatrexate demonstrated significant TGI in the orthotopic papillary thyroid carcinoma model and two PDX models; docetaxel demonstrated significant TGI only in the context of mutant TP53.

Conclusions: HTS identified classes of systemic agents which demonstrate preferential effectiveness against aggressive thyroid cancers, particularly those with mutant TP53. Preclinical validation in both orthotopic and PDX models, which are accurate in vivo models mimicking tumor microenvironment, may support initiation of early phase clinical trials in non-BRAF mutated or refractory to BRAF/MEK inhibition ATC.
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http://dx.doi.org/10.1210/clinem/dgab424DOI Listing
June 2021

Enhanced synthesis of succinylated whey protein isolate by pulsed electric field pretreatment.

Food Chem 2021 May 29;363:129892. Epub 2021 May 29.

School of Food Science and Engineering, South China University of Technology, Guangzhou, China; Overseas Expertise Introduction Center for Discipline Innovation of Food Nutrition and Human Health (111 Center), Guangzhou, China. Electronic address:

The objective of this study was to investigate the feasibility of pulse electric field (PEF) as a pretreatment for whey protein isolate (WPI) before its succinylation. The degree of succinylation (DS) of WPI increased from 88.31% for native WPI to 93.45% for PEF-pretreated WPI (PWPI, initial pH 10.0) for the same succinic anhydride (SA) to WPI ratio (1:1). Fourier transform infrared spectroscopy and scanning electron microscopy analysis proved the successful succinylation of WPI. For PWPIs, the surface hydrophobicity, exposed sulphydryl, and total sulphydryl decreased, which indicates the occurrence of changes in protein structures with more hydrophilic groups and better protein dispersion. Moreover, PEF may expose more amino acid residues binding sites that are present inside the protein, which is more suitable for succinylation. Therefore, the PEF pretreatment of proteins can improve their efficient use that is expected to play a critical role in succinylation industry.
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http://dx.doi.org/10.1016/j.foodchem.2021.129892DOI Listing
May 2021

Accumulation of microplastics in a downstream area of a semi-enclosed bay: Implications of input from coastal currents.

Sci Total Environ 2021 Jun 5;791:148280. Epub 2021 Jun 5.

State Key Laboratory of Estuarine and Coastal Research, East China Normal University, 500 Dongchuan Road, Shanghai 200241, China; Plastic Marine Debris Research Center, East China Normal University, 500 Dongchuan Road, Shanghai 200241, China; Regional Training and Research Center on Plastic Marine Debris and Microplastics, IOC-UNESCO, 500 Dongchuan Road, Shanghai 200241, China. Electronic address:

Coastal beaches are a vital transitional zone in which terrestrial microplastics (MPs) enter the oceans. However, little is known about the impact of coastal currents on the dispersion and accumulation of MPs, especially in semi-enclosed bays. To address this knowledge gap, we investigated the spatiotemporal variation of MPs in the coastal sediments of Haizhou Bay. The abundance of MPs ranged from 10.94 n/kg to 1309.02 n/kg. Overall, a higher amount of MPs was found in intertidal sediment than in the supratidal zone. Significant seasonal variation was observed only in the intertidal areas of Haizhou Bay, suggesting that hydrodynamics plays a critical role shaping MP abundance. Statistical analyses revealed a roughly exponential increase of MP abundance with distance from the coast, and that a relatively higher abundance of MPs would be found at offshore sites in downstream areas. These results suggest that coastal currents are important contributors of MPs. A numerical model of vertical profiles estimated the total inventory of MPs in coastal areas to be 13.83-580 trillion pieces. Our results suggest a neglected sink of MPs in the sedimentary environments of coastal regions. As a result, the amount of MPs in coastal regions in previous studies could have been underestimated.
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http://dx.doi.org/10.1016/j.scitotenv.2021.148280DOI Listing
June 2021

CoS nanowires grown on TiCT are promising electrodes for supercapacitors: High capacitance and remarkable cycle capability.

J Colloid Interface Sci 2021 Jun 4;602:123-130. Epub 2021 Jun 4.

Key Laboratory for Photonic and Electronic Bandgap Materials, Ministry of Education, School of Physics and Electronic Engineering, Harbin Normal University, Harbin 150025, People's Republic of China. Electronic address:

Benefitting from the large interlayer spacing, ultrahigh conductivity and abundant surface chemistry, TiCT has been a promising electrode material for supercapacitors (SCs). CoS has attracted much attention due to its low cost, weak Co-S bond and relatively high theoretical capacity. Herein, CoS nanowires were grown on few-layered TiCT by one-step solvothermal method as a SC electrode. Within the composite, TiCT could function as conductive network and buffer matrix to provide ultra-fast electronic transport and relieve volume expansion of CoS nanowires. Simultaneously, the active CoS nanowires with high capacitance act as interlayer spacer to restrain the restacking of TiCT nanosheets. As a result, CoS/TiCT-5 electrode exhibits a remarkable improvement specific capacitance of 528 F g at a current density of 1 A g and ultrahigh capacitance retention of 99.3% after 20 000 cycles at a current density of 10 A g. The attempts and efforts made in this work provide a prototype for achieving excellent electrochemical properties.
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http://dx.doi.org/10.1016/j.jcis.2021.06.011DOI Listing
June 2021

Identification of potential diagnostic biomarkers in MMPs for pancreatic carcinoma.

Medicine (Baltimore) 2021 Jun;100(23):e26135

Department of Gastroenterology, Changhai Hospital, Navy Medical University.

Abstract: Pancreatic cancer (PC) is a malignant tumor which ranks fourth in cancer-related death. However, the specificity and sensitivity of traditional biomarkers such as carbohydrate antigen 19-9 no longer meet the clinical requirements.Tools as ONCOMINE and Gene Expression Profiling Interactive Analysis (GEPIA) were used to analyze the differential expression of matrix metalloproteinases (MMPs) in PC and adjacent tissues. For further analysis, we adopted database for annotation, visualization and integrated discovery (DAVID 6.8), transcriptional regulatory relationships unraveled by sentence-based text (TRRUST) and other tools. We also identified drugs targeted the selected MMPs.Eight MMPs (MMP1, MMP2, MMP7, MMP9, MMP11, MMP12, MMP14, and MMP28) were differentially expressed in PC and adjacent tissue. MMP1 (P = .0189), MMP7 (P = .000216), MMP11 (P = .0209), MMP14 (P = .00611) were correlated with the pathological stages of PC. Patients with higher expression of MMP1 (P = .0011), MMP2 (P = .011), MMP7 (P = .0081), MMP9 (P = .046), MMP11 (P = .0019), MMP12 (P = .0011), MMP14 (P = .0011), and MMP28 (P = 6.3e-06) showed poor prognosis. Ten transcription factors were associated with the up-regulation of selected MMPs. Marimastat (DB00786) was found to target selected MMPs.Our research revealed that selected MMPs played an important role in the early diagnosis and prognosis of PC.
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http://dx.doi.org/10.1097/MD.0000000000026135DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8202616PMC
June 2021

Lung Ultrasound Score as a Predictor of Mortality in Patients With COVID-19.

Front Cardiovasc Med 2021 25;8:633539. Epub 2021 May 25.

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

Lung injury is a common condition among hospitalized patients with coronavirus disease 2019 (COVID-19). However, whether lung ultrasound (LUS) score predicts all-cause mortality in patients with COVID-19 is unknown. The aim of the present study was to explore the predictive value of lung ultrasound score for mortality in patients with COVID-19. Patients with COVID-19 who underwent lung ultrasound were prospectively enrolled from three hospitals in Wuhan, China between February 2020 and March 2020. Demographic, clinical, and laboratory data were collected from digital patient records. Lung ultrasound scores were analyzed offline by two observers. Primary outcome was in-hospital mortality. Of the 402 patients, 318 (79.1%) had abnormal lung ultrasound. Compared with survivors ( = 360), non-survivors ( = 42) presented with more B2 lines, pleural line abnormalities, pulmonary consolidation, and pleural effusion (all < 0.05). Moreover, non-survivors had higher global and anterolateral lung ultrasound score than survivors. In the receiver operating characteristic analysis, areas under the curve were 0.936 and 0.913 for global and anterolateral lung ultrasound score, respectively. A cutoff value of 15 for global lung ultrasound score had a sensitivity of 92.9% and specificity of 85.3%, and 9 for anterolateral score had a sensitivity of 88.1% and specificity of 83.3% for prediction of death. Kaplan-Meier analysis showed that both global and anterolateral scores were strong predictors of death (both < 0.001). Multivariate Cox regression analysis showed that global lung ultrasound score was an independent predictor (hazard ratio, 1.08; 95% confidence interval, 1.01-1.16; = 0.03) of death together with age, male sex, C-reactive protein, and creatine kinase-myocardial band. Lung ultrasound score as a semiquantitative tool can be easily measured by bedside lung ultrasound. It is a powerful predictor of in-hospital mortality and may play a crucial role in risk stratification of patients with COVID-19.
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http://dx.doi.org/10.3389/fcvm.2021.633539DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8185027PMC
May 2021

Spontaneous perirenal hemorrhage in systemic lupus erythematosus: a rare case report and literature review.

BMC Nephrol 2021 Jun 9;22(1):217. Epub 2021 Jun 9.

Department of Nephrology, Peking University First Hospital; Institute of Nephrology, Peking University; Key Lab of Renal Disease, Ministry of Health of China; Key Laboratory of Chronic Kidney Disease Prevention and Treatment, Ministry of Education of China; Research Units of Diagnosis and Treatment of Immune-mediated Kidney Diseases, Chinese Academy of Medical Sciences, Beijing, 100034, China.

Background: Spontaneous perirenal hemorrhage is relatively uncommon but may be life-threatening. There are some challenges in early diagnosis due to the lack of specific presentations.

Case Presentation: We report a case of spontaneous perirenal hemorrhage in a newly diagnosed systemic lupus erythematosus patient who initially presented with non-specific flank pain. Weakness and unstable vital signs were noted on admission. Abdominal ultrasonography and computed tomography revealed a sizable perirenal hematoma over the left retroperitoneal cavity. Renal arteriography identified active extravasation of contrast media from a distant branch of the left renal artery, and selective embolization effectively obliterated the bleeding spot. After cessation of bleeding, the patient received intensive immunosuppressive therapy for acute kidney injury and encephalopathy due to lupus. Her mental status recovered successfully, and she was withdrawn from short-term hemodialysis.

Conclusions: Spontaneous perirenal hemorrhage in the condition of systemic lupus erythematosus was a rare clinical entity with life-threatening potential. Early accurate diagnosis of spontaneous renal hemorrhage requires both detailed clinical examination and radiologic studies. Interventional embolization is essential and effective for both diagnosis and treatment. A high index of suspicion is necessary to avoid missing this potentially fatal syndrome, especially in patients with an increased risk of bleeding.
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http://dx.doi.org/10.1186/s12882-021-02424-9DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8191094PMC
June 2021

Rates of Inpatient and Emergency Room Use Before and After Discharge Among Medicaid Enrollees in OnTrackNY.

Psychiatr Serv 2021 Jun 9:appips202000791. Epub 2021 Jun 9.

Division of Behavioral Health Services and Policy Research (Humensky, Nossel, Bello, Malinovsky, Dixon) and Division of Mental Health Data Science (Wall), New York State Psychiatric Institute, New York City; Department of Psychiatry, Columbia University Irving Medical Center, New York City (Humensky, Nossel, Bello, Malinovsky, Wall, Dixon); Office of Performance Measurement and Evaluation, New York State Office of Mental Health, Albany (Radigan, Gu, Wang); Department of Psychiatry and Behavioral Neurosciences, University of South Florida, Tampa (Jones). Benjamin G. Druss, M.D., M.P.H., served as decision editor on the manuscript.

Objective: This study examined hospital and emergency room (ER) use among Medicaid enrollees before and after discharge from OnTrackNY, a coordinated specialty care program for recent-onset psychosis.

Methods: Medicaid claims data were linked to program data. Inpatient hospitalization, inpatient days, and ER visits were assessed in the 6 months prior to OnTrackNY enrollment and 6 months prior to and after discharge. The sample consisted of 138 participants with continuous Medicaid enrollment during the study.

Results: Inpatient visits significantly declined from the pre-OnTrackNY enrollment period to the predischarge period (β=-1.23, standard error [SE]=0.22, p<0.001), did not significantly change in the first 6 months after discharge (β=0.19, SE=0.26, p=0.48), and remained significantly lower than before OnTrackNY enrollment (β=-1.05, SE=0.20, p<0.001). Similar patterns were observed for inpatient days and ER use.

Conclusions: ER and hospital use declined during OnTrackNY participation and did not significantly change in the first 6 months after discharge.
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http://dx.doi.org/10.1176/appi.ps.202000791DOI Listing
June 2021

Impact of sex and ε4 on age-related cerebral perfusion trajectories in cognitively asymptomatic middle-aged and older adults: A longitudinal study.

J Cereb Blood Flow Metab 2021 Jun 8:271678X211021313. Epub 2021 Jun 8.

Wisconsin Alzheimer's Disease Research Center, University of Wisconsin School of Medicine and Public Health, Madison, WI, USA.

Cerebral hypoperfusion is thought to contribute to cognitive decline in Alzheimer's disease, but the natural trajectory of cerebral perfusion in cognitively healthy adults has not been well-studied. This longitudinal study is consisted of 950 participants (40-89 years), who were cognitively unimpaired at their first visit. We investigated the age-related changes in cerebral perfusion, and their associations with genotype, biological sex, and cardiometabolic measurements. During the follow-up period (range 0.13-8.24 years), increasing age was significantly associated with decreasing cerebral perfusion, in total gray-matter (β=-1.43), hippocampus (-1.25), superior frontal gyrus (-1.70), middle frontal gyrus (-1.99), posterior cingulate (-2.46), and precuneus (-2.14), with all P-values < 0.01. Compared with male-ɛ4 carriers, female-ɛ4 carriers showed a faster decline in global and regional cerebral perfusion with increasing age, whereas the age-related decline in cerebral perfusion was similar between male- and female-ɛ4 non-carriers. Worse cardiometabolic profile (i.e., increased blood pressure, body mass index, total cholesterol, and blood glucose) was associated with lower cerebral perfusion at all the visits. When time-varying cardiometabolic measurements were adjusted in the model, the synergistic effect of sex and -ɛ4 on age-related cerebral perfusion-trajectories became largely attenuated. Our findings demonstrate that -genotype and sex interactively impact cerebral perfusion-trajectories in mid- to late-life. This effect may be partially explained by cardiometabolic alterations.
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http://dx.doi.org/10.1177/0271678X211021313DOI Listing
June 2021

RNNSLAM: Reconstructing the 3D colon to visualize missing regions during a colonoscopy.

Med Image Anal 2021 May 19;72:102100. Epub 2021 May 19.

University of North Carolina at Chapel Hill, Chapel Hill, NC 27705, USA.

Colonoscopy is the gold standard for pre-cancerous polyps screening and treatment. The polyp detection rate is highly tied to the percentage of surveyed colonic surface. However, current colonoscopy technique cannot guarantee that all the colonic surface is well examined because of incomplete camera orientations and of occlusions. The missing regions can hardly be noticed in a continuous first-person perspective. Therefore, a useful contribution would be an automatic system that can compute missing regions from an endoscopic video in real-time and alert the endoscopists when a large missing region is detected. We present a novel method that reconstructs dense chunks of a 3D colon in real time, leaving the unsurveyed part unreconstructed. The method combines a standard SLAM system with a depth and pose prediction network to achieve much more robust tracking and less drift. It addresses the difficulties for colonoscopic images of existing simultaneous localization and mapping (SLAM) systems and end-to-end deep learning methods.
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http://dx.doi.org/10.1016/j.media.2021.102100DOI Listing
May 2021