Publications by authors named "Jing Tian"

978 Publications

Drought, Salinity, and Low Nitrogen Differentially Affect the Growth and Nitrogen Metabolism of (L.) in a Semi-Hydroponic Phenotyping Platform.

Front Plant Sci 2021 1;12:715456. Epub 2021 Oct 1.

College of Forestry, Northwest A&F University, Yangling, China.

Abiotic stresses, such as salinity, drought, and nutrient deficiency adversely affect nitrogen (N) uptake and assimilation in plants. However, the regulation of N metabolism and N pathway genes in under abiotic stresses is unclear. seedlings were subjected to drought (5% polyethylene glycol 6,000), salinity (75mM NaCl), or low N (0.01mM NHNO) for 3weeks in a semi-hydroponic phenotyping platform. Salinity and low N negatively affected plant growth, while drought promoted root growth and inhibited aboveground growth. The NH /NO ratio increased under all three treatments with the exception of a reduction in leaves under salinity. Drought significantly increased leaf NO concentrations. Nitrate reductase (NR) activity was unaltered or increased under stresses with the exception of a reduction in leaves under salinity. Drought enhanced ammonium assimilation with increased glutamate synthase (GOGAT) activity, although glutamine synthetase (GS) activity remained unchanged, whereas salinity and low N inhibited ammonium assimilation with decreased GS activity under salt stress and decreased GOGAT activity under low N treatment. Glutamate dehydrogenase (GDH) activity also changed dramatically under different stresses. Additionally, expression changes of genes involved in N reduction and assimilation were generally consistent with related enzyme activities. In roots, ammonium transporters, especially and , showed higher transcription under all three stresses; however, most nitrate transporters were upregulated under salinity but unchanged under drought. , , and were highly induced by low N. These results indicate that N uptake and metabolism processes respond differently to drought, salinity, and low N conditions in seedlings, possibly playing key roles in plant resistance to environmental stress.
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http://dx.doi.org/10.3389/fpls.2021.715456DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8522681PMC
October 2021

Cross-Sectional Study on the Gut Microbiome of Parkinson's Disease Patients in Central China.

Front Microbiol 2021 28;12:728479. Epub 2021 Sep 28.

Hubei Clinical Research Center of Parkinson's Disease, Xiangyang No. 1 People's Hospital, Hubei University of Medicine, Xiangyang, China.

Gastrointestinal dysfunction plays an important role in the occurrence and development of Parkinson's disease (PD). This study investigates the composition of the gut microbiome using shotgun metagenomic sequencing in PD patients in central China. Fecal samples from 39 PD patients (PD group) and the corresponding 39 healthy spouses of the patients (SP) were collected for shotgun metagenomics sequencing. Results showed a significantly altered microbial composition in the PD patients. enrichment was found in the gut microbiome of PD patients, which has not been reported in previous studies. The random forest (RF) model, which identifies differences in microbiomes, reliably discriminated patients with PD from controls; the area under the receiver operating characteristic curve was 0.803. Further analysis of the microbiome and clinical symptoms showed that and were positively correlated with the duration and severity of PD, whereas hydrogen-generating was negatively correlated with disease severity. The Cluster of Orthologous Groups of protein database, the KEGG Orthology database, and the carbohydrate-active enzymes of gene-category analysis showed that branched-chain amino acid-related proteins were significantly increased, and GH43 was significantly reduced in the PD group. Functional analysis of the metagenome confirmed differences in microbiome metabolism in the PD group related to short-chain fatty acid precursor metabolism.
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http://dx.doi.org/10.3389/fmicb.2021.728479DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8506127PMC
September 2021

Localized Structural and Functional Deficits in a Nonhuman Primate Model of Outer Retinal Atrophy.

Invest Ophthalmol Vis Sci 2021 Oct;62(13)

Wilmer Eye Institute, Johns Hopkins University School of Medicine, Baltimore, Maryland, United States.

Purpose: Cell-based therapy development for geographic atrophy (GA) in age-related macular degeneration (AMD) is hampered by the paucity of models of localized photoreceptor and retinal pigment epithelium (RPE) degeneration. We aimed to characterize the structural and functional deficits in a laser-induced nonhuman primate model, including an analysis of the choroid.

Methods: Macular laser photocoagulation was applied in four macaques. Fundus photography, optical coherence tomography (OCT), dye angiography, and OCT-angiography were conducted over 4.5 months, with histological correlation. Longitudinal changes in spatially resolved macular dysfunction were measured using multifocal electroretinography (MFERG).

Results: Lesion features, depending on laser settings, included photoreceptor layer degeneration, inner retinal sparing, skip lesions, RPE elevation, and neovascularization. The intralesional choroid was degenerated. The normalized mean MFERG amplitude within lesions was consistently lower than control regions (0.94 ± 0.35 vs. 1.10 ± 0.27, P = 0.032 at month 1, 0.67 ± 0.22 vs. 0.83 ± 0.15, P = 0.0002 at month 2, and 0.97 ± 0.31 vs. 1.20 ± 0.21, P < 0.0001 at month 3.5). The intertest variation of mean MFERG amplitudes in rings 1 to 5 ranged from 13.0% to 26.0% in normal eyes.

Conclusions: Laser application in this model caused localized outer retinal, RPE, and choriocapillaris loss. Localized dysfunction was apparent by MFERG in the first month after lesion induction. Correlative structure-function testing may be useful for research on the functional effects of stem cell-based therapy for GA. MFERG amplitude data should be interpreted in the context of relatively high intertest variability of the rings that correspond to the central macula. Sustained choroidal insufficiency may limit long-term subretinal graft viability in this model.
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http://dx.doi.org/10.1167/iovs.62.13.8DOI Listing
October 2021

Effect of Temperature Field and Stress Field of Different Crack Behavior on Twins and Dislocations under Mg Alloy Rolling.

Materials (Basel) 2021 Sep 29;14(19). Epub 2021 Sep 29.

College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, China.

Aiming at the problem of the poor plasticity of magnesium alloy leading to serious edge cracks in the rolling process, this paper conducts a systematic study on the crack suppression mechanism of rolling under different thickness reductions. Using restricted rolling and conventional rolling, comparing the microstructure evolution of the plate after rolling, and combining the information of the simulated temperature field and stress field of the plates, the behavior of twins and dislocations under different thickness reductions is explained, and the influence of serious damage caused by single-pass hot rolling of magnesium alloy is explored. The compressive stress fields along with the transverse and normal directions under restricted rolling cause the compression twins to mature into secondary twins under rolling with small thickness reduction and induce a large number of tensile twins when the thickness reduction amount is increased. The multiple slips activated by the higher temperature field at the edge of the small thickness reduction amount cause dislocations to be distributed inside and outside the twins, while the edge with large thickness reduction can activate more slip due to the high-temperature field resulting from friction, resulting in the twin be destroyed.
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http://dx.doi.org/10.3390/ma14195668DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8510477PMC
September 2021

Corrigendum: Histone Deacetylase 3 Aggravates Type 1 Diabetes Mellitus by Inhibiting Lymphocyte Apoptosis Through the Axis.

Front Genet 2021 22;12:715061. Epub 2021 Sep 22.

Department of Pediatrics, The Second Hospital of Jilin University, Changchun, China.

[This corrects the article DOI: 10.3389/fgene.2020.536854.].
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http://dx.doi.org/10.3389/fgene.2021.715061DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8493929PMC
September 2021

Application of Bioactive Hydrogels for Functional Treatment of Intrauterine Adhesion.

Front Bioeng Biotechnol 2021 21;9:760943. Epub 2021 Sep 21.

Department of Obstetrics and Gynecology, The Second Hospital, Jilin University, Changchun, China.

Intrauterine adhesion (IUA) is a common endometrial disease and one of the main causes of infertility in women of childbearing age. Current treatment strategies, such as hysteroscopic adhesion resection, hysteroscopic transcervical resection of adhesion (TCRA), the use of local hormone drugs, and anti-adhesion scaffold implantation, do not provide a satisfactory pregnancy outcome for moderate-severe IUA, which presents a great challenge in reproductive medicine. With the development of material engineering, various bioactive and functional hydrogels have been developed using natural and synthetic biomaterials. These hydrogels are not only used as barely physical barriers but are also designed as vectors of hormone drugs, growth factors, and stem cells. These characteristics give bioactive hydrogels potentially important roles in the prevention and treatment of IUA. However, there is still no systematic review or consensus on the current advances and future research direction in this field. Herein, we review recent advances in bioactive hydrogels as physical anti-adhesion barriers, drug delivery systems, and 3D cell delivery and culture systems for seeded cells in IUA treatment. In addition, current limitations and future perspectives are presented for further research guidance, which may provide a comprehensive understanding of the application of bioactive hydrogels in intrauterine adhesion treatment.
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http://dx.doi.org/10.3389/fbioe.2021.760943DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8490821PMC
September 2021

Effects of fetal haemoglobin on systemic oxygenation in preterm infants and the development of retinopathy of prematurity PacIFiHER Report No. 2.

Br J Ophthalmol 2021 Oct 7. Epub 2021 Oct 7.

Retina, Johns Hopkins Wilmer Eye Institute, Baltimore, Maryland, USA.

Background/aims: Fetal haemoglobin (HbF) has an oxyhaemoglobin dissociation curve that may affect systemic oxygenation and the development of retinopathy of prematurity (ROP). The study aim is to characterise the effects of HbF levels on systemic oxygenation and ROP development.

Methods: Prospective study conducted from 1 September 2017 through 31 December 2018 at the Johns Hopkins NICU. Preterm infants with HbF measured at birth, 31, 34 and 37 weeks post-menstrual age (PMA), complete blood gas and SpO recorded up to 42 weeks PMA, and at least one ROP exam were included.

Results: Sixty-four preterm infants were enrolled. Higher HbF was associated with significantly higher SpO, lower PCO, lower FiO from birth to 31 weeks PMA and 31 to 34 weeks PMA (r=0.51, r=-0.62 and r=-0.63; p<0.0001 and r=0.71, r=-0.58 and r=-0.79; p<0.0001, respectively). To maintain oxygen saturation goals set by the neonatal intensive care unit, higher median FiO was required for HbF in the lowest tercile from birth compared with HbF in the highest tercile to 31 weeks and 31 to 34 weeks PMA; FiO=35 (21-100) versus 21 (21-30) p<0.006 and FiO=30 (28-100) versus 21 (21-30) p<0.001, respectively. Preterm infants with ROP had poorer indices of systemic oxygenation, as measured by median levels of SpO2 and PCO, and lower levels of HbF (p<0.039 and p<0.0001, respectively) up to 34 weeks PMA.

Conclusion: Low HbF levels correlated with poor oxygenation indices and increased risk for ROP. O saturation goals to prevent ROP may need to incorporate relative amount of HbF.
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http://dx.doi.org/10.1136/bjophthalmol-2021-319546DOI Listing
October 2021

Fatty acid export protein BnFAX6 functions in lipid synthesis and axillary bud growth in Brassica napus.

Plant Physiol 2021 Aug;186(4):2064-2077

Hubei Key Laboratory of Genetic Regulation and Integrative Biology, School of Life Sciences, Central China Normal University, Wuhan 430079, China.

Sugar is considered as the primary regulator of plant apical dominance, whereby the outgrowth of axillary buds is inhibited by the shoot tip. However, there are some deficiencies in this theory. Here, we reveal that Fatty Acid Export 6 (BnFAX6) functions in FA transport, and linoleic acid or its derivatives acts as a signaling molecule in regulating apical dominance of Brassica napus. BnFAX6 is responsible for mediating FA export from plastids. Overexpression of BnFAX6 in B. napus heightened the expression of genes involved in glycolysis and lipid biosynthesis, promoting the flow of photosynthetic products to the biosynthesis of FAs (including linoleic acid and its derivatives). Enhancing expression of BnFAX6 increased oil content in seeds and leaves and resulted in semi-dwarf and increased branching phenotypes with more siliques, contributing to increased yield per plant relative to wild-type. Furthermore, decapitation led to the rapid flow of the carbon from photosynthetic products to FA biosynthesis in axillary buds, consistent with the overexpression of BnFAX6 in B. napus. In addition, free FAs, especially linoleic acid, were rapidly transported from leaves to axillary buds. Increasing linoleic acid in axillary buds repressed expression of a key transcriptional regulator responsible for maintaining bud dormancy, resulting in bud outgrowth. Taken together, we uncovered that BnFAX6 mediating FA export from plastids functions in lipid biosynthesis and in axillary bud dormancy release, possibly through enhancing linoleic acid level in axillary buds of B. napus.
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http://dx.doi.org/10.1093/plphys/kiab229DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8331132PMC
August 2021

An efficient method based on an inhibitor-enzyme complex to screen an active compound against lipase from .

Food Funct 2021 Oct 7. Epub 2021 Oct 7.

School of Light Industry and Chemical Engineering, Dalian Polytechnic University, 1 Qinggongyuan, Dalian 116034, China.

As a popular vegetable, has a wide range of bioactivities including lipase inhibitory activity. In the present study, an efficient and rapid method using a ligand-enzyme complex was established for screening of an active compound against lipase from . The ethyl acetate extract of showed good lipase inhibitory activity. After incubation with lipase, one of the compounds in the extract decreased significantly while comparing the HPLC chromatograms before and after incubation, which indicated that it may be the active compound bound to lipase. Then, the compound was isolated using a Sephadex LH-20 column and identified as 1,2,3,4,6-penta--galloyl-β-D-glucose. The activity test showed that the compound had good inhibitory activity against lipase, and its IC value was 118.8 ± 1.53 μg mL. The kinetic experiments indicated that 1,2,3,4,6-penta--galloyl-β-D-glucose inhibited lipase through mixed competitive and non-competitive inhibitions. Further docking results showed that the target compound could bind to the active site of lipase stably through seven hydrogen bonds, resulting in a docking energy of -8.31 kcal mol. The proposed method can not only screen the lipase inhibitors from quickly and effectively, but also provide an effective way for the rapid screening of active substances in natural food and plants.
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http://dx.doi.org/10.1039/d1fo01542gDOI Listing
October 2021

A novel self-healing triple physical cross-linked hydrogel for antibacterial dressing.

J Mater Chem B 2021 Sep 13;9(34):6844-6855. Epub 2021 Aug 13.

Instrumental Analysis Center, Dalian Polytechnic University, 1# Qinggongyuan Road, Dalian 116034, China.

The poor mechanical properties of wound dressings have always been a challenge in their application as wound protective barriers. In particular, when the hydrogel dressing absorbs the tissue fluid, the mechanical properties of the hydrogel will decrease greatly due to the swelling effect. In this study, an original antibacterial hydrogel dressing was prepared by a one-step process with acrylic acid, 1-vinyl-3-butylimidazolium, COOH-modified gum arabic, and aluminium chloride. The mechanical properties of this hydrogel were improved after water absorption due to hydrophobic interactions, so the hydrogel dressing could maintain good mechanical properties after absorption of the tissue fluid. Furthermore, 1-vinyl-3-butylimidazolium as an ionic liquid was introduced into the polymer backbone of hydrogels via covalent bonds and could promote the self-healing of hydrogels by facilitating the migration of aluminum ions with charge. The obtained hydrogels showed good self-healing properties, with a strain self-healing rate of 98.2% and a stress self-healing rate of 92.3%. In addition, this hydrogel exhibited excellent antibacterial activity against E. coli, S. aureus, and C. albicans. The results of the study on rat wound closure indicated that this hydrogel effectively accelerated the healing of a full-thickness skin defect. Therefore, this novel hydrogel has a broad application prospect in the field of wound dressing.
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http://dx.doi.org/10.1039/d1tb01257fDOI Listing
September 2021

Green tea catechins EGCG and ECG enhance the fitness and lifespan of by complex I inhibition.

Aging (Albany NY) 2021 Oct 4;13(19):22629-22648. Epub 2021 Oct 4.

Department of Human Nutrition, Institute of Nutrition, Friedrich Schiller University Jena, Jena 07743, Germany.

Green tea catechins are associated with a delay in aging. We have designed the current study to investigate the impact and to unveil the target of the most abundant green tea catechins, epigallocatechin gallate (EGCG) and epicatechin gallate (ECG). Experiments were performed in to analyze cellular metabolism, ROS homeostasis, stress resistance, physical exercise capacity, health- and lifespan, and the underlying signaling pathways. Besides, we examined the impact of EGCG and ECG in isolated murine mitochondria. A concentration of 2.5 μM EGCG and ECG enhanced health- and lifespan as well as stress resistance in . Catechins hampered mitochondrial respiration in after 6-12 h and the activity of complex I in isolated rodent mitochondria. The impaired mitochondrial respiration was accompanied by a transient drop in ATP production and a temporary increase in ROS levels in . After 24 h, mitochondrial respiration and ATP levels got restored, and ROS levels even dropped below control conditions. The lifespan increases induced by EGCG and ECG were dependent on AAK-2/AMPK and SIR-2.1/SIRT1, as well as on PMK-1/p38 MAPK, SKN-1/NRF2, and DAF-16/FOXO. Long-term effects included significantly diminished fat content and enhanced SOD and CAT activities, required for the positive impact of catechins on lifespan. In summary, complex I inhibition by EGCG and ECG induced a transient drop in cellular ATP levels and a temporary ROS burst, resulting in SKN-1 and DAF-16 activation. Through adaptative responses, catechins reduced fat content, enhanced ROS defense, and improved healthspan in the long term.
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http://dx.doi.org/10.18632/aging.203597DOI Listing
October 2021

Perturbation of cortical activity elicits regional and age-dependent effects on unconstrained reaching behavior: a pilot study.

Exp Brain Res 2021 Sep 30. Epub 2021 Sep 30.

VA Pittsburgh Healthcare System, Pittsburgh, PA, USA.

Contributions from premotor and supplementary motor areas to reaching behavior in aging humans are not well understood. The objective of these experiments was to examine effects of perturbations to specific cortical areas on the control of unconstrained reaches against gravity by younger and older adults. Double-pulse transcranial magnetic stimulation (TMS) was applied to scalp locations targeting primary motor cortex (M1), dorsal premotor area (PMA), supplementary motor area (SMA), or dorsolateral prefrontal cortex (DLPFC). Stimulation was intended to perturb ongoing activity in the targeted cortical region before or after a visual cue to initiate moderately paced reaches to one of three vertical target locations. Regional effects were observed in movement amplitude both early and late in the reach. Perturbation of PMA increased reach distance before the time of peak velocity to a greater extent than all other regions. Reaches showed greater deviation from a straight-line path around the time of peak velocity and greater overall curvature with perturbation of PMA and M1 relative to SMA and DLPFC. The perturbation increased positional variability of the reach path at the time of peak velocity and the time elapsing after peak velocity. Although perturbations had stronger effects on reaches by younger subjects, this group exhibited less reach path variability at the time of peak velocity and required less time to adjust the movement trajectory thereafter. These findings support the role of PMA in visually guided reaching and suggest an age-related change in sensorimotor processing, possibly due to a loss of cortical inhibitory control.
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http://dx.doi.org/10.1007/s00221-021-06228-zDOI Listing
September 2021

Initiation and Suppression of Crack Propagation during Magnesium Alloy Rolling.

Materials (Basel) 2021 Sep 10;14(18). Epub 2021 Sep 10.

Instrumental Analysis Center, Taiyuan University of Technology, Taiyuan 030024, China.

The conventional rolling of magnesium alloy with a single pass and large reduction will cause severe edge cracking. The sheet without cracks can be achieved by limited width rolling. The microstructure evolution of the sheet with cracks after conventional rolling and the sheet without cracks after limited width rolling is explored, and an effective mechanism for solving edge cracks is proposed. Conventional rolling can fully develop twin evolution due to high deformation, and three stages of twinning evolution can be observed and the secondary twins easily become the nucleation points of micro cracks, resulting in a large number of cracks propagating along the twin lamellae. Cracks terminate at dislocation accumulation because the accumulation of a large number of dislocations can hinder propagation. Dislocation shearing of twins to eliminate the high localization caused by twins and induce the tensile twins to weaken the basal surface texture provides an effective plastic deformation mechanism of crack inhibition, which is useful for expanding the engineering application of magnesium alloy rolled sheets.
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http://dx.doi.org/10.3390/ma14185217DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8467149PMC
September 2021

Coupling Glucose-Assisted Cu(I)/Cu(II) Redox with Electrochemical Hydrogen Production.

Adv Mater 2021 Sep 24:e2104791. Epub 2021 Sep 24.

State Key Laboratory of Chemo/Bio-Sensing and Chemometrics, College of Chemistry and Chemical Engineering, Hunan University, Changsha, Hunan, 410082, P. R. China.

Water electrolysis is a sustainable technology for hydrogen production since this process can utilize the intermittent electricity generated by renewable energy such as solar, wind, and hydro. However, the large-scale application of this process is restricted by the high electricity consumption due to the large potential gap (>1.23 V) between the anodic oxygen evolution reaction and the cathodic hydrogen evolution reaction (HER). Herein, a novel and efficient hydrogen production system is developed for coupling glucose-assisted Cu(I)/Cu(II) redox with HER. The onset potential of the electrooxidation of Cu(I) to Cu(II) is as low as 0.7 V (vs reversible hydrogen electrode). In situ Raman spectroscopy, ex situ X-ray photoelectron spectroscopy, and density functional theory calculation demonstrates that glucose in the electrolyte can reduce the Cu(II) into Cu(I) instantaneously via a thermocatalysis process, thus completing the cycle of Cu(I)/Cu(II) redox. The assembled electrolyzer only requires a voltage input of 0.92 V to achieve a current density of 100 mA cm . Consequently, the electricity consumption for per cubic H produced in the system is 2.2 kWh, only half of the value for conventional water electrolysis (4.5 kWh). This work provides a promising strategy for the low-cost, efficient production of high-purity H .
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http://dx.doi.org/10.1002/adma.202104791DOI Listing
September 2021

Human urinary kininogenase reduces the endothelial injury by inhibiting Pyk2/MCU pathway.

Biomed Pharmacother 2021 Nov 17;143:112165. Epub 2021 Sep 17.

Department of Neurology, The Second Hospital of Hebei Medical University, 215 West Heping Road, Shijiazhuang, Hebei 050000, China; Neuroscience Research Center, Medicine and Health Institute, Hebei Medical University, 361 East Zhongshan Road, Shijiazhuang, Hebei 050000, China. Electronic address:

The injury of endothelial cells is one of the initiating factors in restenosis after endovascular treatment. Human urinary kallidinogenase (HUK) is a tissue kallikrein which is used for ischemia-reperfusion injury treatment. Studies have shown that HUK may be a potential therapeutic agent to prevent stenosis after vascular injury, however, the precise mechanisms have not been fully established. This study is to investigate whether HUK can protect endothelial cells after balloon injury or HO-induced endothelial cell damage through the proline-rich tyrosine kinase 2 (Pyk2)/mitochondrial calcium uniporter (MCU) pathway. Intimal hyperplasia, a decrease of pinocytotic vesicles and cell apoptosis were found in the common carotid artery balloon injury and HO-induced endothelial cell damage, Pyk2/MCU was also up-regulated in such pathological process. HUK could prevent these injuries partially via the bradykinin B2 receptor by inhibiting Pyk2/MCU pathway, which prevented the mitochondrial damage, maintained calcium balance, and eventually inhibited cell apoptosis. Furthermore, MCU expression was not markedly increased if Pyk2 was suppressed by shRNA technique in the HO treatment group, and cell viability was significantly better than HO-treated only. In short, our results indicate that the Pyk2/MCU pathway is involved in endothelial injury induced by balloon injury or HO-induced endothelial cell damage. HUK plays an protective role by inhibiting the Pyk2/MCU pathway in the endothelial injury.
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http://dx.doi.org/10.1016/j.biopha.2021.112165DOI Listing
November 2021

Exploring the relationship between the "ON-OFF" mechanism of fluorescent probes and intramolecular charge transfer properties.

Spectrochim Acta A Mol Biomol Spectrosc 2021 Sep 4;265:120339. Epub 2021 Sep 4.

Lab Analyst of Network Information Center, Dalian Polytechnic University, Dalian, 116034, PR China.

In this study, the excited state charge distribution characteristics and fluorescence mechanism of HClO detection probes HN-ClO (weak fluorescence) and HN-ClO-F (strong fluorescence) probes were investigated based on density functional theory (DFT) and time-dependent density functional theory (TDDFT). The results of electrostatic potential (ESP) map and hole-electron analysis show that the HN-ClO and HN-ClO-F probes have obvious charge separation characteristics in the excited state. The excited state energy decomposition and Merz-Kollman charge analysis demonstrate the existence of distinct planar intramolecular charge transfer (PICT) features in HN-ClO and HN-ClO-F. Due to the strong charge coupling caused by the planar structure, the fluorescence of HN-ClO-F could occur. Furthermore, the weak fluorescence of HN-ClO is caused by inter-system crossing (ISC) between S and T state. Our result proves that the ICT process could exist in HN-ClO-F, but the PICT process does not cause fluorescence quenching, which have provided an excellent supplement to the mechanism of fluorescent probes. The conclusion is consistent with the fluorescence phenomenon observed in the experiment.
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http://dx.doi.org/10.1016/j.saa.2021.120339DOI Listing
September 2021

Caspofungin Suppresses Brain Cell Necroptosis in Ischemic Stroke Rats via Up-Regulation of Pellino3.

Cardiovasc Drugs Ther 2021 Sep 8. Epub 2021 Sep 8.

Department of Pharmacology, Xiangya School of Pharmaceutical Sciences, Central South University, Changsha, 410078, China.

Purpose: Pellino3, an ubiquitin E3 ligase, prevents the formation of the death-induced signaling complex in response to TNF-α by targeting receptor-interacting protein kinase 1 (RIPK1), and bioinformatics analysis predicted an interaction between Pellino3 and caspofungin, a common antifungal drug used in clinics. This study aimed to explore the effect of caspofungin on brain injury in ischemic stroke and the underlying mechanisms.

Methods: Ischemic stroke injury was induced in Sprague Dawley rats by occlusion of the middle cerebral artery (MCA) for 2 h, followed by 24 h reperfusion. PC12 cells were deprived of both oxygen and glucose for 8 h and then were cultured for 24 h with oxygen and glucose to mimic an ischemic stroke in vitro.

Results: Animal experiments showed brain injury (increase in neurological deficit score and infarct volume) concomitant with a downregulation of Pellino3, a decreased ubiquitination of RIPK1, and an up-regulation of necroptosis-associated proteins [RIPK1, RIPK3, mixed lineage kinase domain-like protein (MLKL), p-RIPK1, p-RIPK3, and p-MLKL]. Administration of caspofungin (6 mg/kg, i.m.) at 1 h and 6 h after ischemia significantly improved neurological function, reduced infarct volume, up-regulated Pellino3 levels, increased RIPK1 ubiquitination, and down-regulated protein levels of RIPK1, p-RIPK1, p-RIPK3, and p-MLKL. PC12 cells deprived of oxygen/glucose developed signs of cellular injury (LDH release and necroptosis) concomitant with downregulation of Pellino3, decreased ubiquitination of RIPK1, and elevated necroptosis-associated proteins. These changes were reversed by overexpression of Pellino3.

Conclusion: We conclude that Pellino3 has an important role in counteracting necroptosis via ubiquitination of RIPK1 and caspofungin can suppress the brain cell necroptosis in ischemic stroke through upregulation of Pellino3.
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http://dx.doi.org/10.1007/s10557-021-07231-wDOI Listing
September 2021

Hydrogen-bonded lipase-hydrogel microspheres for esterification application.

J Colloid Interface Sci 2021 Aug 24;606(Pt 2):1229-1238. Epub 2021 Aug 24.

School of Biological Engineering, Dalian Polytechnic University, Dalian 116034, China.

Lipase is the most widely used enzyme in industry. Due to its unique "lid" structure, lipase can only show high activity at the oil-water interface, which means that water is needed in the catalytic esterification process. However, the traditional lipase catalytic system cannot effectively control "micro-water" in the esterification environment, resulting in the high content of free water, which hinders the esterification reaction and reduces the yield. In this paper, a promising strategy of esterification catalyzed by polyacrylamide hydrogel immobilized lipase is reported. The porous polyacrylamide hydrogel microspheres (PHM) prepared by inverse emulsion polymerization are used as carrier to adsorb lipase by hydrogen bonding interaction. These hydrogel microspheres provide a "micro-water environment" for lipase in the anhydrous reaction system, and further provide an oil-water interface for "interface activation" of lipase. The obtained lipase-porous polyacrylamide hydrogel microspheres (L-PHMs) exhibit higher temperature and pH stability compared with free lipase, and the optimum enzymatic activity reach 1350 U/g (pH 6, 40 °C). L-PHMs can still remain about 49% of their original activity after 20 reuses. Furthermore, L-PHMs have been successfully applied to catalyze the synthesis of conjugated linoleic acid ethyl ester. The results suggest that this immobilization method opens up a new way for the application of lipase in ester synthesis.
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http://dx.doi.org/10.1016/j.jcis.2021.08.147DOI Listing
August 2021

Muscle function, quality, and relative mass are associated with knee pain trajectory over 10.7 years.

Pain 2021 Jun 17. Epub 2021 Jun 17.

Menzies Institute for Medical Research, University of Tasmania, Tasmania, Australia Department of Medicine, School of Clinical Sciences at Monash Health, Monash University, Clayton, Australia Department of Epidemiology and Preventive Medicine, Monash University Medical School, Melbourne, Australia.

Abstract: Periarticular muscle plays an important role in the pathogenesis of musculoskeletal pain. We recently reported that pain population consists of distinct subgroups of which the causes and mechanisms may differ. This study aimed to examine the association of lean mass, muscle strength, and quality with 10.7-year pain trajectory. Nine hundred forty-seven participants from a population-based cohort study were analysed. Dual-energy X-ray absorptiometry was used to assess lean and fat mass. Leg strength, knee extensor strength, and lower-limb muscle quality were measured/calculated. Knee pain was assessed by the Western Ontario and McMaster Universities Osteoarthritis Index pain questionnaire. Radiographic knee osteoarthritis was assessed by X-ray. Three distinct pain trajectories were identified: "Minimal pain" (53%), "Mild pain" (34%), and "Moderate pain" (13%). Higher total and lower-limb lean mass were associated with an increased risk of "Mild pain" and "Moderate pain" trajectories relative to the "Minimal pain" trajectory group, but these associations became nonsignificant after further adjustment for fat mass. Total lean mass percentage was associated with a lower risk of "Mild pain" (relative risk ratio [RRR]: 0.95, 95% confidence interval 0.92-0.98) and "Moderate pain" trajectory (RRR: 0.92, 95% confidence interval 0.87-0.96). Greater leg and knee extensor strength and muscle quality were associated with "Mild pain" and "Moderate pain" trajectories (RRR: 0.52-0.65, all P < 0.05). Similar results were found in those with radiographic knee osteoarthritis. Higher lower-limb muscle strength and quality, and relative lean mass, are associated with a reduced risk of severe knee pain trajectories, suggesting that improving muscle function and composition may protect against persistent unfavourable knee pain courses.
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http://dx.doi.org/10.1097/j.pain.0000000000002383DOI Listing
June 2021

On Mindfulness Training for Promoting Mental Toughness of Female College Students in Endurance Exercise.

Evid Based Complement Alternat Med 2021 24;2021:5596111. Epub 2021 Aug 24.

Department of Physical Education, Chang'an University, Xi'an 710064, China.

Objective: The aim of this study was to examine the promoting effects of mindfulness training on female college students' mental toughness in endurance exercise.

Methods: A cluster sampling method was used to select 60 female college students as subjects. Based on the body mass index (BMI), stratified randomization was used to divide them into the mindfulness-training group and the control group. Participants in mindfulness-training group had an 8-week mindfulness training, while participants in control group waited. Before and after training, Five Facet Mindfulness Questionnaire (FFMQ) and Connor-Davidson Resilience Scale (CD-RISC) were used for pretest and posttest, and paired -test and covariance analysis were performed on pretest and posttest between-group data.

Results: (1) Paired -test results showed the posttest scores (26.67 ± 3.56; 20.97 ± 3.66; 126.53 ± 8.59) of the three dimensions of description, nonresponse and FFMQ total score of the mindfulness-training group were higher than the pretest scores (25.53 ± 3.74; 19.23 ± 3.59; 121.43 ± 6.78). Statistical significance was shown in their differences ( = -2.25; -2.70; -3.25, < 0.05). However, there was no statistical significance in the pretest and posttest of control group. The covariance analyses showed the posttest scores of the mindfulness-training group in three dimensions of description, nonresponse, and FFMQ were higher than the posttest scores of the control group. Statistical significance was shown in their differences ( = 6.55; 6.08; 5.91; < 0.05). (2) Paired -test showed posttest scores (46.50 ± 5.93; 30.40 ± 3.75; 15.00 ± 2.34) were significantly higher than pretest scores (42.60 ± 7.68; 26.50 ± 4.32; 12.87 ± 2.51) in all dimensions of the mental toughness of the mindfulness-training group. Statistical significance was shown in their differences ( = -3.135, -4.765, -4.922, < 0.01). However, there was no significant difference in the pretest and posttest scores in all dimensions of the mental toughness of the control group. The covariance analysis showed that the posttest scores of all dimensions of the mental toughness of the mindfulness-training group were higher than those of the control group, and the differences were statistically significant ( = 11.133, 12.101, 16.053, all < 0.001). (3) Paired -test showed that the posttest score of the mindfulness-training group on exercise intensity perception immediately after 800-meter endurance run (5.67 ± 2.61) was lower than the pretest score (7.03 ± 1.24) and the difference was statistically significant ( = 4.18, < 0.001), while the difference was not statistically significant in the control group. The covariance analysis showed that the posttest score of the mindfulness-training group on exercise intensity perception was lower than that of the control group, and the difference was statistically significant ( = 15.81, < 0.001).

Conclusion: Mindfulness training improved the level of female college students' mindfulness and mental toughness in their endurance sports, while reducing the fatigue feeling of female college students in endurance sports.
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http://dx.doi.org/10.1155/2021/5596111DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8410402PMC
August 2021

Interpretable prediction of 3-year all-cause mortality in patients with heart failure caused by coronary heart disease based on machine learning and SHAP.

Comput Biol Med 2021 10 28;137:104813. Epub 2021 Aug 28.

Department of Health Statistics, School of Public Health, Shanxi Medical University, Taiyuan, People's Republic of China; Shanxi Provincial Key Laboratory of Major Diseases Risk Assessment, Shanxi Medical University, Taiyuan, People's Republic of China. Electronic address:

Background: This study sought to evaluate the performance of machine learning (ML) models and establish an explainable ML model with good prediction of 3-year all-cause mortality in patients with heart failure (HF) caused by coronary heart disease (CHD).

Methods: We established six ML models using follow-up data to predict 3-year all-cause mortality. Through comprehensive evaluation, the best performing model was used to predict and stratify patients. The log-rank test was used to assess the difference between Kaplan-Meier curves. The association between ML risk and 3-year all-cause mortality was also assessed using multivariable Cox regression. Finally, an explainable approach based on ML and the SHapley Additive exPlanations (SHAP) method was deployed to calculate 3-year all-cause mortality risk and to generate individual explanations of the model's decisions.

Results: The best performing extreme gradient boosting (XGBoost) model was selected to predict and stratify patients. Subjects with a higher ML score had a high hazard of suffering events (hazard ratio [HR]: 10.351; P < 0.001), and this relationship persisted with a multivariable analysis (adjusted HR: 5.343; P < 0.001). Age, N-terminal pro-B-type natriuretic peptide, occupation, New York Heart Association classification, and nitrate drug use were important factors for both genders.

Conclusions: The ML-based risk stratification tool was able to accurately assess and stratify the risk of 3-year all-cause mortality in patients with HF caused by CHD. ML combined with SHAP could provide an explicit explanation of individualized risk prediction and give physicians an intuitive understanding of the influence of key features in the model.
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http://dx.doi.org/10.1016/j.compbiomed.2021.104813DOI Listing
October 2021

Crosstalk between dopamine and insulin signaling in growth control of the oyster.

Gen Comp Endocrinol 2021 Nov 1;313:113895. Epub 2021 Sep 1.

Key Laboratory of Mariculture (Ocean University of China), Ministry of Education, and College of Fisheries, Ocean University of China, Qingdao 266003, China; Laboratory for Marine Fisheries Science and Food Production Processes, Qingdao National Laboratory for Marine Science and Technology, Qingdao 266237, China. Electronic address:

Neuroendocrine hormones such as dopamine and insulin/insulin-like peptides play indispensable roles in growth regulation of animals, while the interplay between dopamine and insulin signaling pathways remains largely unknown in invertebrates. In the present study, we showed that tyrosine hydroxylase (TH), the rate-limiting enzyme of dopamine synthesis, was highly expressed in all tissues of the fast-growing oysters, and gradually increased with the development, which indicated the potential role of dopamine in growth regulation. Incubated with dopamine hydrochloride and insulin-like peptide recombinant proteins in vitro induced the expression of TH, suggesting a mutual regulatory relationship between insulin and dopamine signaling. Fasting and re-feeding experiments confirmed the role of TH in food intake regulation, also provide a clue about the potential regulatory relationship between the FoxO and TH. Further luciferase assay experiment confirmed that FoxO was involved in transcriptional regulation of TH gene through binding to its specific promoter region. This work provided insights into the crosstalk between dopamine and insulin signaling in growth control of mollusks.
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http://dx.doi.org/10.1016/j.ygcen.2021.113895DOI Listing
November 2021

Transmission in home environment associated with the second wave of COVID-19 pandemic in India.

Environ Res 2021 Aug 28;204(Pt A):111910. Epub 2021 Aug 28.

Shenzhen Key Laboratory of Marine Biotechnology and Ecology, College of Life Sciences and Oceanography, Shenzhen University, Shenzhen, 518060, China. Electronic address:

India has suffered from the second wave of COVID-19 pandemic since March 2021. This wave of the outbreak has been more serious than the first wave pandemic in 2020, which suggests that some new transmission characteristics may exist. COVID-19 is transmitted through droplets, aerosols, and contact with infected surfaces. Air pollutants are also considered to be associated with COVID-19 transmission. However, the roles of indoor transmission in the COVID-19 pandemic and the effects of these factors in indoor environments are still poorly understood. Our study focused on reveal the role of indoor transmission in the second wave of COVID-19 pandemic in India. Our results indicated that human mobility in the home environment had the highest relative influence on COVID-19 daily growth rate in the country. The COVID-19 daily growth rate was significantly positively correlated with the residential percent rate in most state-level areas in India. A significant positive nonlinear relationship was found when the residential percent ratio ranged from 100 to 120%. Further, epidemic dynamics modelling indicated that a higher proportion of indoor transmission in the home environment was able to intensify the severity of the second wave of COVID-19 pandemic in India. Our findings suggested that more attention should be paid to the indoor transmission in home environment. The public health strategies to reduce indoor transmission such as ventilation and centralized isolation will be beneficial to the prevention and control of COVID-19.
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http://dx.doi.org/10.1016/j.envres.2021.111910DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8401083PMC
August 2021

Solvent effect on the excited-state intramolecular double proton transfer of 1,3-bis(2-pyridylimino)-4,7-dihydroxyisoindole.

Photochem Photobiol Sci 2021 Sep 31;20(9):1183-1194. Epub 2021 Aug 31.

School of Biological Engineering, Dalian Polytechnic University, Dalian, 116034, People's Republic of China.

Density functional theory (DFT) and time-dependent density functional theory (TDDFT) are used to study the solvatochromic effect and the excited-state intramolecular double proton transfer (ESIDPT) of 1,3-Bis(2-pyridylimino)-4,7-dihydroxyisoindole (BPI-OH) in different kinds of solvents. The hydrogen bonding parameters and IR spectra reveal that in the excited state, the strength of excited hydrogen bond increase with the decrease of solvent polarity. Furthermore, the reduction density gradient (RDG) analysis confirms the corresponding conclusion. Frontier molecular orbitals (FMOs) are analyzed, illuminating that the smaller the polarity of solvent, the smaller the energy gap between the HOMO and LUMO. The structures of BPI-OH (N) (normal), BPI-OH (T) (single), and BPI-OH (T) (double) were optimized. Previous reports found the double protons in BPI-OH molecule are transferred step-by-step process BPI-OH(N)→BPI-OH(T)→BPI-OH(T) in the ground state (S) and the first excited singlet state (S). Here, the potential energy curves of O-H and O-H in the S and S states were scanned in four kinds of solvents, respectively. It was found that in S state, BPI-OH(N)→BPI-OH(T) was more prone to proton transfer than BPI-OH(T)→BPI-OH(T). In addition, by comparing the reaction energy barriers of the four kinds of solvents, it can be found that ESIPT is difficult to occur with the increase of solvent polarity. Meanwhile, it was also studied that MeOH as an explicit solvent was more likely to promote the ESIPT process than other implicit solvents.
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http://dx.doi.org/10.1007/s43630-021-00091-1DOI Listing
September 2021

Preparing and characterizing repacked columns for experiments in biochar-amended soils.

MethodsX 2021 30;8:101205. Epub 2020 Dec 30.

Department of Civil and Environmental Engineering, University of Delaware, Newark, DE, 19716, USA.

Laboratory soil column experiments have been frequently performed for investigating various soil-related processes. In recent years, the demand for using biochar as a soil amendment for environmental and agricultural purposes has increased significantly. To assess the beneficial impacts of biochar, laboratory column experiments may be conducted using repacked biochar-amended soil before large-scale biochar application. Biochar is a porous material that might have transient hydrophobicity, and particle density, size, and shape that often differ from native soil. These factors might cause several experimental problems in repacked laboratory columns, including unrealistic hydraulic and solute transport and transformation measurements, spatial variation of biochar content, and error in estimating the repacked biochar-amended soil properties. Therefore, it is necessary to modify standard repacked column packing procedures for biochar-amended soil. In this work, several modifications are described for preparing repacked biochar-amended soils. The modifications are rinsing and oven-drying biochar, determining the optimum moisture content to achieve a homogenous mixture, determining the desired bulk density before column packing, and mixing and packing under wet conditions. In addition, repacked columns should be characterized by their inter, intra, and total porosities and pore volume after column packing.•Steps are recommended prior to packing the repacked biochar-amended soil columns: rinsing biochar and pre-determining optimum moisture content and bulk density.•Columns are wet-packed in subsections at the optimum moisture content to the desired bulk density. Following packing, the inter, intra, and total porosities and pore volume should be determined.•These steps will reduce unrealistic transient results, inhibit nonuniform packing and heterogeneity of biochar content, and provide important information for interpreting the performance of biochar-amended media.
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http://dx.doi.org/10.1016/j.mex.2020.101205DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8374209PMC
December 2020

The Association Among Achievement Goal Orientations, Academic Performance, and Academic Well-Being Among Chinese Medical Students: A Cross-Sectional Study.

Front Psychol 2021 2;12:694019. Epub 2021 Aug 2.

Department of Health Management, School of Health Management, Harbin Medical University, Harbin, China.

Learning motivation is a significant factor that ensures quality in medical education, and might affect the academic performance and well-being of medical students. This study aimed to explore the status of achievement goal orientations among medical students in China and to further identify the association among academic performance, academic well-being, and achievement goal orientations. Data were collected through a cross-sectional, anonymous survey conducted with 3,511 respondents (effective response rate = 81.7%), from four medical universities in China, and demographic factors, achievement goal orientations, academic performance, and academic well-being were assessed. The average score of achievement goal orientations of Chinese medical students suggested a difference in demographic factors, including sex, year of study, experience of leadership cadre, and family income. Both mastery and performance-avoidance goals were associated with academic performance, subjective academic stress, subjective learning adaptability, subjective sleep quality, and subjective well-being. Performance-approach goals were related to academic performance, subjective academic stress, and subjective learning adaptability. The achievement goal orientations of the medical students in this study were at a middle level. The findings emphasize the importance of mastery goals for promoting the academic performance and well-being of medical students. More care and attention toward achievement goal orientations can be beneficial for the improvement of the academic performance and well-being among medical students.
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http://dx.doi.org/10.3389/fpsyg.2021.694019DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8365171PMC
August 2021

A ionic liquid enhanced conductive hydrogel for strain sensing applications.

J Colloid Interface Sci 2021 Aug 6;606(Pt 1):192-203. Epub 2021 Aug 6.

School of Light Industry and Chemical Engineering, Dalian Polytechnic University, Dalian 116034, China. Electronic address:

Strain-sensitive and conductive hydrogels have attracted extensive research interest due to their potential applications in various fields, such as healthcare monitoring, human-machine interfaces and soft robots. However, low electrical signal transmission and poor tensile properties still limit the application of flexible sensing hydrogels in large amplitude and high frequency motion. In this study, a novel ionic liquid segmental polyelectrolyte hydrogel consisting of acrylic acid (AAc), 1-vinyl-3-butylimidazolium bromide (VBIMBr) and aluminum ion (Al) was prepared by molecular design and polymer synthesis. The cationic groups and amphiphilicity of ionic liquid chain segments effectively improve the tensile behavior of the polyelectrolyte hydrogel, with a maximum tensile strength of 0.16 MPa and a maximum breaking strain of 604%. The introduction of ionic liquid segments increased the current carrying concentration of polyelectrolyte hydrogel, and the conductivity reached the initial 4.8 times (12.5 S/m), which is a necessary condition for detecting various amplitude and high frequency limb movements. The flexible electronic sensor prepared by this polyelectrolyte hydrogel efficiently detects the movement of different parts of the human body stably and sensitively, even in extreme environment (-20 °C). These outstanding advantages demonstrate the great potential of this hydrogel in healthcare monitoring and wearable flexible strain sensors.
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http://dx.doi.org/10.1016/j.jcis.2021.07.158DOI Listing
August 2021

Exploring space-energy matching via quantum-molecular mechanics modeling and breakage dynamics-energy dissipation via microhydrodynamic modeling to improve the screening efficiency of nanosuspension prepared by wet media milling.

Expert Opin Drug Deliv 2021 Sep 1:1-15. Epub 2021 Sep 1.

Department of Pharmaceutics, School of Pharmacy, Ningxia Medical University, Yinchuan, P R China.

The preparation of nanosuspensions by wet media milling is a promising technique that increases the bioavailability of insoluble drugs. The nanosuspension is thermodynamically unstable, where its stability might be influenced by the interaction energy between the stabilizers and the drugs after milling at a specific collision energy. However, it is difficult to screen the stabilizers and the parameters of milling accurately and quickly by using traditional analysis methods. Quantum-molecular mechanics and microhydrodynamic modeling can be applied to improve screening efficiency. Quantum-molecular mechanics model, which includes molecular docking, molecular dynamics simulations, and data on binding energy, provides insights into screening stabilizers based on their molecular behavior at the atomic level. The microhydrodynamic model explores the mechanical processes and energy dissipation in nanomilling, and even combines information on the mechanical modulus and an energy vector diagram for the milling parameters screening of drug crystals. These modeling methods improve screening efficiency and support screening theories based on thermodynamics and physical dynamics. However, how to reasonably combine different modeling methods with their theoretical characteristics and further multidimensional and cross-scale simulations of nanosuspension formation remain challenges.
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http://dx.doi.org/10.1080/17425247.2021.1967928DOI Listing
September 2021

Molecular Characterization and Elucidation of Pathways to Identify Novel Therapeutic Targets in Pulmonary Arterial Hypertension.

Front Physiol 2021 23;12:694702. Epub 2021 Jul 23.

College of Veterinary Medicine, Northwest A&F University, Xianyang, China.

Pulmonary arterial hypertension (PAH) is a life-threatening chronic cardiopulmonary disease. However, there are limited studies reflecting the available biomarkers from separate gene expression profiles in PAH. This study explored two microarray datasets by an integrative analysis to estimate the molecular signatures in PAH. Two microarray datasets (GSE53408 and GSE113439) were exploited to compare lung tissue transcriptomes of patients and controls with PAH and to estimate differentially expressed genes (DEGs). According to common DEGs of datasets, gene and protein overrepresentation analyses, protein-protein interactions (PPIs), DEG-transcription factor (TF) interactions, DEG-microRNA (miRNA) interactions, drug-target protein interactions, and protein subcellular localizations were conducted in this study. We obtained 38 common DEGs for these two datasets. Integration of the genome transcriptome datasets with biomolecular interactions revealed hub genes (HSP90AA1, ANGPT2, HSPD1, HSPH1, TTN, SPP1, SMC4, EEA1, and DKC1), TFs (FOXC1, FOXL1, GATA2, YY1, and SRF), and miRNAs (hsa-mir-17-5p, hsa-mir-26b-5p, hsa-mir-122-5p, hsa-mir-20a-5p, and hsa-mir-106b-5p). Protein-drug interactions indicated that two compounds, namely, nedocromil and SNX-5422, affect the identification of PAH candidate biomolecules. Moreover, the molecular signatures were mostly localized in the extracellular and nuclear areas. In conclusion, several lung tissue-derived molecular signatures, highlighted in this study, might serve as novel evidence for elucidating the essential mechanisms of PAH. The potential drugs associated with these molecules could thus contribute to the development of diagnostic and therapeutic strategies to ameliorate PAH.
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http://dx.doi.org/10.3389/fphys.2021.694702DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8346036PMC
July 2021

Strain Effects on the Electronic and Thermoelectric Properties of n(PbTe)-m(BiTe) System Compounds.

Materials (Basel) 2021 Jul 22;14(15). Epub 2021 Jul 22.

CNRS, MADIREL, Aix-Marseille University, 13013 Marseille, France.

Owing to their low lattice thermal conductivity, many compounds of the n(PbTe)-m(Bi2Te3) homologous series have been reported in the literature with thermoelectric (TE) properties that still need improvement. For this purpose, in this work, we have implemented the band engineering approach by applying biaxial tensile and compressive strains using the density functional theory (DFT) on various compounds of this series, namely Bi2Te3, PbBi2Te4, PbBi4Te7 and Pb2Bi2Te5. All the fully relaxed Bi2Te3, PbBi2Te4, PbBi4Te7 and Pb2Bi2Te5 compounds are narrow band-gap semiconductors. When applying strains, a semiconductor-to-metal transition occurs for all the compounds. Within the range of open-gap, the electrical conductivity decreases as the compressive strain increases. We also found that compressive strains cause larger Seebeck coefficients than tensile ones, with the maximum Seebeck coefficient being located at -2%, -6%, -3% and 0% strain for -type Bi2Te3, PbBi2Te4, PbBi4Te7 and Pb2Bi2Te5, respectively. The use of the quantum theory of atoms in molecules (QTAIM) as a complementary tool has shown that the van der Waals interactions located between the structure slabs evolve with strains as well as the topological properties of Bi2Te3 and PbBi2Te4. This study shows that the TE performance of the n(PbTe)-m(Bi2Te3) compounds is modified under strains.
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http://dx.doi.org/10.3390/ma14154086DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8348818PMC
July 2021
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