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1.
Sci Rep ; 14(1): 15572, 2024 Jul 06.
Artículo en Inglés | MEDLINE | ID: mdl-38971924

RESUMEN

Aimed at energy conservation and water saving for the lab, we have designed and constructed one kind of lab-scale small recirculating device of cooling water utilizing a water recirculator coupled to a solar energy system via a self-made multifunctional voltage regulator, which is equipped with an active heat radiator and powered by a solar energy system. It can provide cooling water for 1-3 sets of ordinary refluxing setups in series without additional consumption of water and electricity. The temperature difference between the water in the bucket and the environment is less than 4 °C for eight common solvents in single refluxing set-up or three combined refluxing setups with different solvents in series. In the performance assessment experiments for the refluxing of eight common solvents with different boiling point, the largest solvent loss is less than 6% if the condenser is open to the air in the refluxing time of 8 h, but none obvious solvent loss are found if the condensers were equipped with an oil bubbler. Control experiments indicates that the preparation of bromoethane/ethyl acetate/propyl hexanoate using our water recirculator can achieve almost unanimous yields in relative to those reactions using tap water as cooling water.

2.
BMC Biotechnol ; 24(1): 42, 2024 Jun 19.
Artículo en Inglés | MEDLINE | ID: mdl-38898480

RESUMEN

BACKGROUND: γ-Hexachlorocyclohexane (γ-HCH), an organochlorine insecticide of anthropogenic origin, is a persistent organic pollutant (POP) that causes environmental pollution concerns worldwide. Although many γ-HCH-degrading bacterial strains are available, inoculating them directly into γ-HCH-contaminated soil is ineffective because of the low survival rate of the exogenous bacteria. Another strategy for the bioremediation of γ-HCH involves the use of transgenic plants expressing bacterial enzyme for γ-HCH degradation through phytoremediation. RESULTS: We generated transgenic Arabidopsis thaliana expressing γ-HCH dehydrochlroninase LinA from bacterium Sphingobium japonicum strain UT26. Among the transgenic Arabidopsis T2 lines, we obtained one line (A5) that expressed and accumulated LinA well. The A5-derived T3 plants showed higher tolerance to γ-HCH than the non-transformant control plants, indicating that γ-HCH is toxic for Arabidopsis thaliana and that this effect is relieved by LinA expression. The crude extract of the A5 plants showed γ-HCH degradation activity, and metabolites of γ-HCH produced by the LinA reaction were detected in the assay solution, indicating that the A5 plants accumulated the active LinA protein. In some A5 lines, the whole plant absorbed and degraded more than 99% of γ-HCH (10 ppm) in the liquid medium within 36 h. CONCLUSION: The transgenic Arabidopsis expressing active LinA absorbed and degraded γ-HCH in the liquid medium, indicating the high potential of LinA-expressing transgenic plants for the phytoremediation of environmental γ-HCH. This study marks a crucial step toward the practical use of transgenic plants for the phytoremediation of POPs.


Asunto(s)
Arabidopsis , Biodegradación Ambiental , Hexaclorociclohexano , Plantas Modificadas Genéticamente , Sphingomonadaceae , Arabidopsis/genética , Arabidopsis/metabolismo , Plantas Modificadas Genéticamente/genética , Plantas Modificadas Genéticamente/metabolismo , Hexaclorociclohexano/metabolismo , Sphingomonadaceae/genética , Sphingomonadaceae/metabolismo , Sphingomonadaceae/enzimología , Contaminantes del Suelo/metabolismo , Proteínas Bacterianas/genética , Proteínas Bacterianas/metabolismo , Liasas/genética , Liasas/metabolismo
3.
J Chem Inf Model ; 64(10): 4168-4179, 2024 May 27.
Artículo en Inglés | MEDLINE | ID: mdl-38745447

RESUMEN

Hydroxyprolines are abundant in nature and widely utilized by many living organisms. Isomerization of trans-4-hydroxy-d-proline (t4D-HP) to generate 2-amino-4-ketopentanoate has been found to need a glycyl radical enzyme HplG, which catalyzes the cleavage of the C-N bond, while dehydration of trans-4-hydroxy-l-proline involves a homologous enzyme of HplG. Herein, molecular dynamics simulations and quantum mechanics/molecular mechanics (QM/MM) calculations are employed to understand the reaction mechanism of HplG. Two possible reaction pathways of HplG have been explored to decipher the origin of its chemoselectivity. The QM/MM calculations reveal that the isomerization proceeds via an initial hydrogen shift from the Cγ site of t4D-HP to a catalytic cysteine radical, followed by cleavage of the Cδ-N bond in t4D-HP to form a radical intermediate that captures a hydrogen atom from the cysteine. Activation of the Cδ-H bond in t4D-HP to bring about dehydration of t4D-HP possesses an extremely high energy barrier, thus rendering the dehydration pathway implausible in HplG. On the basis of the current calculations, conserved residue Glu429 plays a pivotal role in the isomerization pathway: the hydrogen bonding between it and t4D-HP weakens the hydroxyalkyl Cγ-Hγ bond, and it acts as a proton acceptor to trigger the cleavage of the C-N bond in t4D-HP. Our current QM/MM calculations rationalize the origin of the experimentally observed chemoselectivity of HplG and propose an H-bond-assisted bond activation strategy in radical-containing enzymes. These findings have general implications on radical-mediated enzymatic catalysis and expand our understanding of how nature wisely and selectively activates the C-H bond to modulate catalytic selectivity.


Asunto(s)
Cisteína , Ácido Glutámico , Simulación de Dinámica Molecular , Teoría Cuántica , Cisteína/química , Cisteína/metabolismo , Ácido Glutámico/química , Ácido Glutámico/metabolismo , Radicales Libres/química , Radicales Libres/metabolismo , Enlace de Hidrógeno
4.
J Org Chem ; 89(1): 321-329, 2024 Jan 05.
Artículo en Inglés | MEDLINE | ID: mdl-38086000

RESUMEN

An unprecedented dearomatization of [2.2]paracyclophane-derived cyclic N-sulfonylimines was conducted through cyclopropanation with sulfur ylides, giving a series of dearomative cyclopropanes with good yields. DFT calculations suggested that the dearomatization was attributed to the relatively weak aromaticity of [2.2]paracyclophane derivatives that resulted from the effect of the unique [2.2]paracyclophane skeleton and the electron-withdrawing N-sulfonyl group. Some downstream elaborations of the products were demonstrated.

5.
J Med Internet Res ; 25: e46621, 2023 07 31.
Artículo en Inglés | MEDLINE | ID: mdl-37523226

RESUMEN

BACKGROUND: The swift shift toward internet hospitals has relied on the willingness of medical practitioners to embrace new systems and workflows. Low engagement or acceptance by medical practitioners leads to difficulties in patient access. However, few investigations have focused on barriers and facilitators of adoption of internet hospitals from the perspective of medical practitioners. OBJECTIVE: This study aims to identify both enabling and inhibiting predictors associated with resistance and behavioral intentions of medical practitioners to use internet hospitals by combining the conservation of resources theory with the Unified Theory of Acceptance and Use of Technology and technostress framework. METHODS: A mixed methods research design was conducted to qualitatively identify the factors that enable and inhibit resistance and behavioral intention to use internet hospitals, followed by a quantitative survey-based study that empirically tested the effects of the identified factors. The qualitative phase involved conducting in-depth interviews with 16 experts in China from June to August 2022. Thematic analysis was performed using the qualitative data analysis software NVivo version 10 (QSR International). On the basis of the findings and conceptual framework gained from the qualitative interviews, a cross-sectional, anonymous, web-based survey of 593 medical practitioners in 28 provincial administrative regions of China was conducted. The data collected were analyzed using the partial least squares method, with the assistance of SPSS 27.0 (IBM Corp) and Mplus 7.0 (Muthen and Muthen), to measure and validate the proposed model. RESULTS: On the basis of qualitative results, this study identified 4 facilitators and inhibitors, namely performance expectancy, social influence, work overload, and role ambiguity. Of the 593 medical practitioners surveyed in the quantitative research, most were female (n=364, 61.4%), had a middle title (n=211, 35.6%) or primary title (n=212, 35.8%), and had an average use experience of 6 months every year. By conducting structural equation modeling, we found that performance expectancy (ß=-.55; P<.001) and work overload (ß=.16; P=.005) had the most significant impact on resistance to change. Resistance to change fully mediated the influence of performance expectancy and partially mediated the influences of social influence (variance accounted for [VAF]=43.3%; P=.002), work overload (VAF=37.2%; P=.03), and role ambiguity (VAF=12.2%; P<.001) on behavioral intentions to use internet hospitals. In addition, this study found that the sex, age, professional title, and use experience of medical practitioners significantly moderated the aforementioned influencing mechanisms. CONCLUSIONS: This study investigated the factors that facilitate or hinder medical practitioners' resistance to change and their behavioral intentions to use internet hospitals. The findings suggest that policy makers avoid the resistance and further promote the adoption of internet hospitals by ensuring performance expectancy and social influence and eliminating work overload and role ambiguity.


Asunto(s)
Hospitales , Médicos , Humanos , Conocimientos, Actitudes y Práctica en Salud , China , Intención , Actitud del Personal de Salud , Internet
6.
Environ Toxicol ; 38(6): 1292-1304, 2023 Jun.
Artículo en Inglés | MEDLINE | ID: mdl-36880193

RESUMEN

Swietenia macrophylla King, belongs to the Meliaceae family, is a valuable medicinal plant and its fruits have been processed commercially to a variety of health foods. The seeds have long been known for their ethnomedicinal significance against these diseases. Swietenine (Swi) was isolated from S. macrophylla and could ameliorate inflammation and oxidative stress. In this study, HepG2 cells induced by H2 O2 were used to construct oxidative stress model in vitro. The aim of this study was to investigate the protective effect of Swi on H2 O2 induced oxidative injury in HepG2 cells and its molecular mechanism, and to explore the effect of Swi on liver injury in db/db mice and its possible mechanism. The results showed that Swi significantly inhibited HepG2 cells viability and reduced oxidative damage in a dose-dependent manner as evidenced by a range of biochemical analysis and immunoblotting study. Moreover, it induced the protein and mRNA expression of HO-1 together with its upstream mediator Nrf2 and activated the phosphorylation of AKT in HepG2 cells. LY294002, a PI3K/AKT inhibitor, significantly suppressed the Nrf2 nuclear translocation and HO-1 expression in H2 O2 induced HepG2 cells treated with Swi. In addition, RNA interference with Nrf2 significantly reduced the expression level of Nrf2 and HO-1 in the nucleus. Swi has a significant protective effect on cell damage in H2 O2 induced HepG2 cells by increasing the antioxidant capacity which is achieved through the AKT/Nrf2/HO-1 pathway. Additionally, in vivo, Swi could protect the liver of type 2 diabetic mice by improving lipid deposition in liver tissue and inhibiting oxidative stress. These findings indicated that Swi can be a promising dietary agent to improve type 2 diabetes.


Asunto(s)
Diabetes Mellitus Experimental , Diabetes Mellitus Tipo 2 , Ratones , Animales , Proteínas Proto-Oncogénicas c-akt/metabolismo , Factor 2 Relacionado con NF-E2/genética , Factor 2 Relacionado con NF-E2/metabolismo , Fosfatidilinositol 3-Quinasas/metabolismo , Diabetes Mellitus Experimental/metabolismo , Diabetes Mellitus Tipo 2/metabolismo , Apoptosis , Estrés Oxidativo , Transducción de Señal , Hígado/metabolismo , Hemo-Oxigenasa 1/genética , Hemo-Oxigenasa 1/metabolismo
7.
Chemistry ; 29(7): e202202995, 2023 Feb 01.
Artículo en Inglés | MEDLINE | ID: mdl-36321632

RESUMEN

TokK is a B12 -dependent radical SAM enzyme involved in the biosynthesis of the ß-lactam antibiotic asparenomycin A. It can catalyze three methylations on different sp3 -hybridized carbon positions to introduce an isopropyl side chain at the ß-lactam ring of pantetheinylated carbapenem. Herein, we report a quantum chemical study of the reaction mechanism of TokK. A stepwise ''push-pull'' radical relay mechanism is proposed for each methylation: a 5'-deoxyadenosine radical first abstracts a hydrogen atom from the substrate in the active site, then methylcobalamin directionally donates a methyl group to the substrate. More importantly, calculations were able to uncover the origin of observed chemoselectivity and stereoselectivity for the first methylation and regioselectivity for the following two methylations. Further detailed distortion/interaction analysis can help to unravel the main factors controlling the selectivities. Our findings of sequential methylations by TokK could have profound implications for studying other B12 -dependent radical SAM enzymes.


Asunto(s)
Metiltransferasas , beta-Lactamas , Metilación , Metiltransferasas/metabolismo , Catálisis , Modelos Teóricos , S-Adenosilmetionina/química , Vitamina B 12/química
8.
Artículo en Inglés | MEDLINE | ID: mdl-36554622

RESUMEN

Smart health is considered to be a new phase in the application of information and communication technologies (ICT) in healthcare that can improve its efficiency and sustainability. However, based on our literature review on the concept of smart health, there is a lack of a comprehensive perspective on the concept of smart health and a framework for how to link the drivers and outcomes of smart health. This paper aims to interweave the drivers and outcomes in a multi-dimensional framework under the input-process-output (IPO) logic of the "system view" so as to promote a deeper understanding of the model of smart health. In addition to the collection of studies, we used the modified Delphi method (MDM) to invite 10 experts from different fields, and the views of the panelists were analyzed and integrated through a three-round iterative process to reach a consensus on the elements included in the conceptual framework. The study revealed that smart health contains five drivers (community, technology, policy, service, and management) and eight outcomes (efficient, smart, sustainable, planned, trustworthy, safe, equitable, health-beneficial, and economic). They all represent a unique aspect of smart health. This paper expands the research horizon of smart health, shifting from a single technology to multiple perspectives, such as community and management, to guide the development of policies and plans in order to promote smart health.


Asunto(s)
Atención a la Salud , Consenso
10.
Artículo en Inglés | MEDLINE | ID: mdl-36360695

RESUMEN

Medical institutions face a variety of challenges as they seek to enhance their reputation and increase the influence of their social media accounts. Becoming a social media influencer in the health field in today's complex online environment requires integrated social and technical systems. However, rather than holistically investigating the mechanism of account influence, studies have focused on a narrow subset of social and technical conditions that drive online influence. We attribute this to the mismatch between complex causality problems and traditional symmetric regression methods. In this study, we adopted an asymmetric configurational perspective that allowed us to test a causally complex model of the conditions that create strong and not-strong account influence. We used fuzzy-set qualitative comparative analysis (fsQCA) to detect the effects of varying configurations of three social system characteristics (i.e., an oncology-related attribute, a public attribute, and comment interaction) and two technical system characteristics (i.e., telepresence and video collection) on the TikTok accounts of 63 elderly Chinese doctors (60 to 92 years old). Our results revealed two pathways associated with distinct sociotechnical configurations to strong account influence and three pathways associated with distinct sociotechnical configurations to not-strong account influence. Furthermore, the results confirmed that a single antecedent condition cannot, on its own, produce an outcome, i.e., account influence. Multiple inter-related conditions are required to produce an influential account. These results offer a more holistic picture of how health science communication accounts operate and reconcile the scattered results in the literature. We also demonstrate how configurational theory and methods can be used to analyze the complexities of social media platforms.


Asunto(s)
Comunicación en Salud , Medios de Comunicación Sociales , Humanos , Anciano , Persona de Mediana Edad , Anciano de 80 o más Años , Comunicación en Salud/métodos
11.
Environ Toxicol ; 37(11): 2780-2792, 2022 Nov.
Artículo en Inglés | MEDLINE | ID: mdl-36214338

RESUMEN

Oxidative stress is an important factor that causes pancreatic ß-cell dysfunction leading to the development and aggravation of diabetes. Swietenine (Stn) and swietenolide (Std) were isolated from the fruits of Swietenia macrophylla King and had the potential effects on treatment and prevention of diabetes. The aim of this study is to investigate the effects of Stn and Std on insulin secretion and apoptosis in H2 O2 induced insulinoma cell line (INS-1) cells. In the present study, INS-1 cells were treated with 300 µM H2 O2 for 4 h to establish the oxidative damage model. Cell apoptosis, insulin secretion, reactive oxygen species (ROS), superoxide dismutase (SOD), malondialdehyde (MDA), and glutathione (GSH) levels, and Caspase-3 enzyme activity were measured via corresponding methods. Finally, pancreatic duodenal home box factor-1 (PDX-1), B cell lymphoma-2 (Bcl-2), and Bax protein expression were detected by western blot. Experimental results showed that Stn and Std could significantly improve the INS-1 cell viability, increase the secretion of insulin and reduce the ROS level in H2 O2 induced INS-1 cells. Furthermore, the SOD and GSH levels increased, and the MDA levels decreased compared with the model group after Stn and Std treatment. In addition, after treated with Stn and Std, cell apoptosis was improved, and the activity of Caspase 3 was also significantly inhibited. Meanwhile, Western blot results showed that Stn and Std could up-regulate the expression of PDX-1 protein, and affect the cell apoptosis pathway by up-regulating the expression of Bcl-2 protein and down-regulating the expression of Bax protein. In conclusion, Stn and Std can signifcantly improve the insulin secretion function, protect oxidative stress injury, and reduce apoptosis in H2 O2 induced INS-1 cells, which provides a research basis for Stn and Std to be new drug candidates for the treatment and prevention of diabetes.


Asunto(s)
Diabetes Mellitus , Meliaceae , Enfermedades de Transmisión Sexual , Apoptosis , Caspasa 3/metabolismo , Glutatión/metabolismo , Insulina/metabolismo , Secreción de Insulina , Limoninas , Malondialdehído/metabolismo , Estrés Oxidativo , Especies Reactivas de Oxígeno/metabolismo , Superóxido Dismutasa/metabolismo , Proteína X Asociada a bcl-2/metabolismo
12.
J Am Chem Soc ; 144(37): 17261-17268, 2022 09 21.
Artículo en Inglés | MEDLINE | ID: mdl-36070360

RESUMEN

Direct CAr-F arylation is effective and sustainable for synthesis of polyfluorobiaryls with different degrees of fluorination, which are important motifs in medical and material chemistry. However, with no aid of transition metals, the engagement of CAr-F bond activation has proved difficult. Herein, an unprecedented transition-metal-free strategy is reported for site-selective CAr-F arylation of polyfluoroarenes with simple (het)arenes. By merging N,N-bis(2,6-diisopropylphenyl)perylene-3,4,9,10-bis(dicarboximide)-catalyzed electrophotocatalytic reduction and anodic nitroxyl radical oxidation in an electrophotocatalytic cell, various polyfluoroaromatics (2F-6F and 8F), especially inactive partially fluorinated aromatics, undergo sacrificial-reagents-free C-F bond arylation with high regioselectivity, and the yields are comparable to those for reported transition-metal catalysis. This atom- and step-economic protocol features a paired electrocatalysis with organic mediators in both cathodic and anodic processes. The broad substrate scope and good functional-group compatibility highlight the merits of this operationally simple strategy. Moreover, the easy gram-scale synthesis and late-stage functionalization collectively advocate for the practical value, which would promote the vigorous development of fluorine chemistry.


Asunto(s)
Perileno , Elementos de Transición , Catálisis , Flúor/química , Estructura Molecular
13.
Environ Toxicol ; 37(12): 2977-2989, 2022 Dec.
Artículo en Inglés | MEDLINE | ID: mdl-36066211

RESUMEN

Swietenine (Swi), isolated from Swietenia macrophylla King ameliorates inflammation and oxidative stress, and diabetic nephropathy has a close connection with them. So the effects of Swi on diabetic nephropathy and its mechanism of action was explored. We divided human mesangial cells into five groups and determined the expression of NF-κB and NLRP3 inflammasomes in each group. The levels of inflammatory factors IL-1ß and IL-18 were also measured. To explore the relationship between NF-κB and NLRP3, we added PDTC, a specific NF-κB inhibitor, and LPS, and divided the experimental groups into seven groups. We measured the expressions of NF-κB and NLRP3, and then added MCC950, a specific inhibitor of NLRP3 and LPS, the expression of NLRP3, Caspase-1, and IL-1ß and IL-18 were measured. Animals divided into four groups and administered over 8 weeks. Protein excretion, creatinine, urea nitrogen, and uric acid were measured. Swi down regulated the expression of NF-κB, NLRP3, and Caspase-1. It reduced the levels of IL-1ß and IL-18. PDTC decreased the expression of NF-κB and NLRP3. Compared with the HG + PDTC group, the expression of NF-κB and NLRP3 in the HG + Swi + PDTC group decreased significantly. After adding lipopolysaccharide, the expression of NF-κB and NLRP3 increased, but this situation was reversed after adding Swi. After adding LPS, the expression of NLRP3 and Caspase-1 increased, and the levels of IL-1ß and IL-18 also increased, but this situation was reversed after the addition of Swi. Swi significantly improved the renal function of mice with diabetic nephropathy and inhibited the activation of NF-κB and the NLRP3 inflammasome and reduced inflammation by regulating the NF-κB/NLRP3/Caspase-1 signaling pathway, thereby improving diabetic nephropathy.


Asunto(s)
Diabetes Mellitus , Nefropatías Diabéticas , Animales , Ratones , Humanos , Caspasa 1/metabolismo , FN-kappa B/metabolismo , Proteína con Dominio Pirina 3 de la Familia NLR/metabolismo , Nefropatías Diabéticas/tratamiento farmacológico , Nefropatías Diabéticas/metabolismo , Interleucina-18 , Lipopolisacáridos/farmacología , Inflamasomas/metabolismo , Interleucina-1beta/metabolismo , Transducción de Señal , Inflamación/metabolismo
14.
Chem Commun (Camb) ; 58(51): 7144-7147, 2022 Jun 23.
Artículo en Inglés | MEDLINE | ID: mdl-35666280

RESUMEN

Mmp10 is a B12-dependent SAM radical enzyme that catalyzes Cδ-methylation of arginine. The quantum chemical cluster calculations of Mmp10 revealed a "pull-push" radical transfer mechanism in which a 5'-deoxyadenosine radical first abstracts a hydrogen atom from the arginine residue and then methylcobalamin donates a methyl group to the arginine residue. The stereoselectivity and regioselectivity of Mmp10 originated in a specific substrate binding mode enabled by the active site.


Asunto(s)
Arginina , S-Adenosilmetionina , Arginina/metabolismo , Catálisis , Metilación , Procesamiento Proteico-Postraduccional , S-Adenosilmetionina/metabolismo
15.
Chem Asian J ; 17(16): e202200490, 2022 Aug 15.
Artículo en Inglés | MEDLINE | ID: mdl-35652446

RESUMEN

The nonheme diiron toluene/o-xylene monooxygenase (ToMO) is the most studied toluene monooxygenase that mediates an aromatic hydroxylation reaction. In this work, QM/MM calculations were performed to understand the reaction mechanism. It is revealed that the µ-η2 :η2 peroxodiferric species is the reactive intermediate after the binding of the O2 molecule to the reduced diferrous center. Subsequently, both a stepwise and a concerted mechanism involving the critical O-O bond cleavage and C-O bond formation were considered. The latter was calculated to be more favorable, suggesting that the formation of a high-valent diferryl Q intermediate is not needed. The isomeric formation of the phenol product was found very facile. The first step was calculated to be rate-limiting, with a barrier of 17.6 kcal/mol for the ortho-hydroxylation.


Asunto(s)
Oxigenasas de Función Mixta , Tolueno , Hidroxilación , Oxigenasas de Función Mixta/química , Oxidación-Reducción , Oxigenasas
16.
Ann Med ; 54(1): 941-952, 2022 12.
Artículo en Inglés | MEDLINE | ID: mdl-35393922

RESUMEN

BACKGROUND: Controlling the epidemic spread and establishing the immune barrier in a short time through accurate vaccine demand prediction and optimised vaccine allocation strategy are still urgent problems to be solved under the condition of frequent virus mutations. METHODS: A cross-regional Susceptible-Exposed-Infected-Removed dynamic model was used for scenario simulation to systematically elaborate and compare the effects of different cross-regional vaccine allocation strategies on the future development of the epidemic in regions with different population sizes, prevention and control capabilities, and initial risk levels. Furthermore, the trajectory of the cross-regional vaccine allocation strategy, calculated using a particle swarm optimisation algorithm, was compared with the trajectories of other strategies. RESULTS: By visualising the final effect of the particle swarm optimisation vaccine allocation strategy, this study revealed the important role of prevention and control (including the level of social distancing control, the speed of tracking and isolating exposed and infected individuals, and the initial frequency of mask-wearing) in determining the allocation of vaccine resources. Most importantly, it supported the idea of prioritising control in regions with a large population and low initial risk level, which broke the general view that high initial risk needs to be given priority and proposed that outbreak risk should be firstly considered instead. CONCLUSIONS: This is the first study to use a particle swarm optimisation algorithm to study the cross-regional allocation of COVID-19 vaccines. These data provide a theoretical basis for countries and regions to develop more targeted and sustainable vaccination strategies.KEY MESSAGEThe innovative combination of particle swarm optimisation and cross-regional SEIR model to simulate the pandemic trajectory and predict the vaccine demand helped to speed up and stabilise the construction of the immune barrier, especially faced with new virus mutations.We proposed that priority should be given to regions where it is possible to prevent more infections rather than regions where it is at high initial risk, thus regional outbreak risk should be considered when making vaccine allocation decisions.An optimal health-oriented strategy for vaccine allocation in the COVID-19 pandemic is determined considering both pharmaceutical and non-pharmaceutical policy interventions, including speed of isolation, degree of social distancing control, and frequency of mask-wearing.


Asunto(s)
COVID-19 , Vacunas , COVID-19/epidemiología , COVID-19/prevención & control , Vacunas contra la COVID-19 , Humanos , Modelos Teóricos , Pandemias/prevención & control
17.
Inorg Chem ; 61(4): 2204-2210, 2022 Jan 31.
Artículo en Inglés | MEDLINE | ID: mdl-35049285

RESUMEN

A diamido-bridged dicobalt complex supported by a diamidonaphthalene ligand, Cp*2Co2(µ-1,8-C10H8(NH)2) (1), was synthesized, and the reactivity relevant to redox transformations of the Co2N2 core was investigated. It was found that the Co(II)-Co(II) bond allows for protonation by [HPPh3][BF4] resulting in a bridging hydride, [1H]+, with pKa ∼ 7.6 in CH2Cl2. The diamidonaphthalene ligand can stabilize the binuclear system in the Co(II)Co(III) mixed-valent state (1+), which is capable of binding CO to afford [1-CO]+. Surprisingly, the mixed-valent complex also activates H2O to furnish a Co(III)Co(III) hydroxy complex [1-OH]+ accompanied by release of H2. The hydroxy ligand in [1-OH]+ is exchangeable, as demonstrated by 18O-labeling experiments on [1-OH]+ with H218O that led to the heavier isotopolog [1-18OH]+.

18.
J Affect Disord ; 302: 50-57, 2022 04 01.
Artículo en Inglés | MEDLINE | ID: mdl-35074460

RESUMEN

BACKGROUND: Bipolar disorder (BP) is a common psychiatric disorder characterized by extreme fluctuations in mood. Recent studies have indicated the involvement of cerebellum in the pathogenesis of BP. However, no study has focused on the precise role of cerebellum exclusively in patients with bipolar I disorder (BP-I). METHODS: Forty-five patients with BP-I and 40 healthy controls were recruited. All subjects underwent clinical evaluation and Magnetic Resonance diffusion Tension Imaging scans. For structural images, we used a spatially unbiased infratentorial template toolbox to isolate the cerebellum and then preformed voxel-based morphometry (VBM) analyses to assess the difference in cerebellar gray matter volume (GMV) between the two groups. For the functional images, we chose the clusters that survived from VBM analysis as seeds and performed functional connectivity (FC) analysis. Between-group differences were assessed using the independent Students t test or the nonparametric Mann-Whitney U Test. For multiple comparisons, the results were further corrected with Gaussian random field (GRF) approach (voxel-level P < 0.001, cluster-level P < 0.05). RESULTS: Compared with healthy controls, BP-I patients showed significantly decreased GMV in left lobule V and left lobule VI (P < 0.05, GRF corrected). The FC of cerebellum with bilateral superior temporal gyrus, bilateral insula, bilateral rolandic operculum, right putamen, and left precentral gyrus was disrupted in BP-I patients (P < 0.05, GRF corrected). CONCLUSIONS: BP-I patients showed decreased cerebellar GMV and disrupted cerebellar-cortex resting-state FC. This suggests that cerebellar abnormalities may play an important role in the pathogenesis of BP-I.


Asunto(s)
Trastorno Bipolar , Corteza Cerebelosa , Sustancia Gris , Trastorno Bipolar/patología , Trastorno Bipolar/fisiopatología , Corteza Cerebelosa/patología , Corteza Cerebelosa/fisiopatología , Sustancia Gris/patología , Sustancia Gris/fisiopatología , Humanos , Imagen por Resonancia Magnética/métodos
19.
Expert Rev Pharmacoecon Outcomes Res ; 22(2): 225-233, 2022 Mar.
Artículo en Inglés | MEDLINE | ID: mdl-33866909

RESUMEN

BACKGROUND: The current study aims to empirically evaluate the direct relationship between the proportion of pharmaceutical spending and total medical expenditure in China in a recent decade period. METHODS: A two-way fixed-effect model was established to estimate the relationship between the proportion of pharmaceutical spending and total medical expenditure using the balanced panel data for thirty provincial-level administrative regions in mainland China from 2010 to 2019. RESULTS: The proportion of pharmaceutical spending was significantly positively related to inpatient and outpatient expenditure, with coefficients of 0.30 (p = 0.014) and 0.58 (p = 0.002), respectively. This positive correlation was not significant in the eastern regions, likely due to the unexpected supply-side coping behaviors brought about by the compulsory control of the proportion of pharmaceutical spending. We investigated the improvement of service efficiency could significantly alleviate the burden of medical expenses. CONCLUSION: Our research provided empirical evidence for the necessity of using the proportion of pharmaceutical spending as a cost control indicator and showed the factors that may affect the amount of medical expenditure, emphasizing the significance of improving the efficiency of resource utilization to compensate for the unintended behaviors and effects caused by single index assessment.


Asunto(s)
Gastos en Salud , Pacientes Ambulatorios , China , Humanos , Pacientes Internos , Preparaciones Farmacéuticas
20.
Artículo en Inglés | MEDLINE | ID: mdl-34948839

RESUMEN

OBJECTIVES: To solve the labour shortage, we clarify the definition and dimensions of sustainable employability, and make it possible to develop sustainable employability scales in the future and lay the foundation for subsequent quantitative research. Finally, people's sustainable employability can be improved. Highly sustainable employability employees can continue to work in the labour market and their working lives can be prolonged. Labour market supply will increase and labour shortage will be partly solved. METHODS: We discuss the concept of sustainable employability based on some previous studies. Our conclusion is that the existing definitions and measurement dimensions are problematic. The swAge-model, a tool that helps us understand how to make working life more sustainable and healthier for all ages, can be the basis of sustainable employability. RESULTS: We develop a discussion paper concerning the definition and measurement dimensions of sustainable employability using the swAge-model with an added factor of intrinsic work value and the dynamic chain. CONCLUSIONS: Our definition of sustainable employability takes environmental factors into consideration and makes it clear that it is not a solely personal characteristic, but the result of an interaction between individuals and the environment, thus distinguishing employability from work ability. We use the swAge-model as a basis to make the composition of our definition more logical and informed. Our measurement dimensions are clearly described to facilitate the future development of a scale, and our concept may ultimately help to extend the working lives of older and retired workers and thus solve the future labour shortage problem.


Asunto(s)
Estado de Salud , Ocupaciones , Humanos
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