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1.
BMC Med ; 22(1): 438, 2024 Oct 08.
Artigo em Inglês | MEDLINE | ID: mdl-39379988

RESUMO

BACKGROUND: The associations of weight change with all-cause and cause-specific mortality stratified by age remains unclear. We evaluated the age-stratified (< 65 vs ≥ 65 years) associations of weight change with all-cause and cause-specific mortality in a large sample of Chinese adults. METHODS: Our cohort study included 746,991 adults aged at least 45 years from the Shenzhen Healthcare Big Data Cohort in China. BMI change were categorized as change within 5% (stable), decrease by 5% to 10%, decrease by > 10%, increase by 5% to 10%, and increase by > 10%. Cox proportional hazard models were used to estimate hazard ratios (HRs) and 95% confidence intervals (CIs) for all-cause, non-communicable disease, cardiovascular disease (CVD), and cancer mortality according to BMI change, with adjustment for potential confounders. RESULTS: During a median follow-up of 2.2 years (2,330,180 person-years), there were 10,197 deaths. A notable interaction emerged between weight change and age. For participants ≥ 65 years, compared with stable BMI, more than a 10% decrease in BMI was associated with higher risk of all-cause mortality (HR: 1.69, 95% CI: 1.54-1.86), non-communicable disease mortality (HR: 1.67, 95% CI: 1.52-1.84), CVD mortality (HR: 1.55, 95% CI: 1.34-1.80), and cancer mortality (HR: 1.59, 95% CI: 1.33-1.92). Similar patterns of results for 5% to 10% decrease in BMI were observed. More than a 10% increase in BMI was associated with increased risk of all-cause mortality (HR: 1.13, 95% CI: 1.04-1.24), non-communicable disease mortality (HR: 1.14, 95% CI: 1.04-1.25), and CVD mortality (HR: 1.27, 95% CI: 1.12-1.44). For participants < 65 years, only more than a 10% decrease in BMI was associated with higher risk of all-cause mortality (HR: 1.41, 95% CI: 1.12-1.77), non-communicable disease mortality (HR: 1.43, 95% CI: 1.13-1.81), and cancer mortality (HR: 1.79, 95% CI: 1.29-2.47). CONCLUSIONS: Weight loss and excessive weight gain were associated with increased risks of mortality among older adults, while only excessive weight loss was associated with increased risks of mortality among middle-aged adults.


Assuntos
Índice de Massa Corporal , Doenças Cardiovasculares , Humanos , Pessoa de Meia-Idade , Masculino , Feminino , Idoso , Doenças Cardiovasculares/mortalidade , China/epidemiologia , Neoplasias/mortalidade , Fatores Etários , Causas de Morte , Estudos de Coortes , Modelos de Riscos Proporcionais , Redução de Peso/fisiologia , Aumento de Peso , Fatores de Risco , Doenças não Transmissíveis/mortalidade
2.
Small ; 20(33): e2309922, 2024 Aug.
Artigo em Inglês | MEDLINE | ID: mdl-38593357

RESUMO

Self-trapped exciton (STE) luminescence, typically associated with structural deformation of excited states, has attracted significant attention in metal halide materials recently. However, the mechanism of multiexciton STE emissions in certain metal halide crystals remains largely unexplored. This study investigates dual luminescence emissions in HCOO- doped Cs3Cu2I5 single crystals using transient and steady-state spectroscopy. The dual emissions are attributed to intrinsic STE luminescence originating from the host lattice and extrinsic STE luminescence induced by external dopants, respectively, each of which can be triggered independently at distinct energy levels. Theoretical calculations reveal that multiexciton emission originates from structural distortion of the host and dopant STEs within the 0D lattice in their respective excited states. By meticulously tuning the excitation wavelength and selectively exciting different STEs, the dynamic alteration of color change in Cs3Cu2I5:HCOO- crystals is demonstrated. Ultimately, owing to an extraordinarily high photoluminescence quantum yield (99.01%) and a diminished degree of self-absorption in Cs3Cu2I5:HCOO- crystals, they exhibit remarkable X-ray scintillation characteristics with light yield being improved by 5.4 times as compared to that of pristine Cs3Cu2I5 crystals, opening up exciting avenues for achieving low-dose X-ray detection and imaging.

3.
Small ; 20(7): e2305865, 2024 Feb.
Artigo em Inglês | MEDLINE | ID: mdl-37798672

RESUMO

2D semiconductors (2SEM) can transform many sectors, from information and communication technology to healthcare. To date, top-down approaches to their fabrication, such as exfoliation of bulk crystals by "scotch-tape," are widely used, but have limited prospects for precise engineering of functionalities and scalability. Here, a bottom-up technique based on epitaxy is used to demonstrate high-quality, wafer-scale 2SEM based on the wide band gap gallium selenide (GaSe) compound. GaSe layers of well-defined thickness are developed using a bespoke facility for the epitaxial growth and in situ studies of 2SEM. The dominant centrosymmetry and stacking of the individual van der Waals layers are verified by theory and experiment; their optical anisotropy and resonant absorption in the UV spectrum are exploited for photon sensing in the technological UV-C spectral range, offering a scalable route to deep-UV optoelectronics.

4.
Cardiovasc Diabetol ; 23(1): 276, 2024 Jul 27.
Artigo em Inglês | MEDLINE | ID: mdl-39068437

RESUMO

BACKGROUND: Atherogenic index of plasma (AIP), a marker of atherosclerosis and cardiovascular disease (CVD). However, few studies have investigated association between AIP and all-cause mortality and specific-mortality in the general population. METHODS: This study included data from 14,063 American adults. The exposure variable was the AIP, which was defined as log10 (triglycerides/high-density lipoprotein cholesterol). The outcome variables included all-cause mortality and specific-mortality. Survey-weighted cox regressions were performed to evaluate the relation between AIP and all-cause mortality and specific-mortality. Weighted restricted cubic spline was conducted to examin the non-linear relationship. RESULTS: During 10 years of follow-up, we documented 2,077, 262, 854, and 476 cases of all-cause mortality, diabetes mortality, CVD mortality and cancer mortality, respectively. After adjustment for potential confounders, we found that atherogenic index of plasma (AIP) was significantly associated with an increased risk of diabetes mortality when comparing the highest to the lowest quantile of AIP in female (p for trend = 0.001) or participants older than 65 years (p for trend = 0.002). AIP was not significantly associated with all-cause mortality, CVD mortality and cancer mortality (p > 0.05). Moreover, a non-linear association was observed between AIP and all-cause mortality in a U-shape (p for non-linear = 0.0011), while a linear relationship was observed with diabetes mortality and non-diabetes mortality (p for linear < 0.0001). CONCLUSIONS: In this study, there is a no significant association between high AIP levels and a high risk of all-cause and cardiovascular mortality. Besides, a higher AIP was significantly associated with an increased risk of diabetes mortality, which only found in women older than 65 years. AIP was associated with all-cause mortality in a U-shape. This association could be explained by the finding that higher AIP predicted a higher risk of death from diabetes, and that lower AIP predicted a higher risk of death from non-diabetes causes.


We used a large national database and a prospective cohort study with a long follow-up period. Higher AIP was significantly associated with an increased risk of diabetes mortality, only in women older than 65 years. There is a no significant association between high AIP levels and a high risk of all-cause and cardiovascular mortality. AIP was associated with all-cause mortality in a U-shape. This finding suggest that controlling AIP levels may have a positive effect on reducing diabetes mortality.


Assuntos
Aterosclerose , Biomarcadores , Causas de Morte , HDL-Colesterol , Diabetes Mellitus , Triglicerídeos , Humanos , Feminino , Masculino , Pessoa de Meia-Idade , Idoso , Medição de Risco , Biomarcadores/sangue , Aterosclerose/mortalidade , Aterosclerose/sangue , Aterosclerose/diagnóstico , Fatores de Risco , Fatores de Tempo , Adulto , Diabetes Mellitus/mortalidade , Diabetes Mellitus/sangue , Diabetes Mellitus/diagnóstico , Diabetes Mellitus/epidemiologia , HDL-Colesterol/sangue , Estados Unidos/epidemiologia , Triglicerídeos/sangue , Prognóstico , Neoplasias/mortalidade , Neoplasias/sangue , Neoplasias/diagnóstico , Doenças Cardiovasculares/mortalidade , Doenças Cardiovasculares/sangue , Doenças Cardiovasculares/diagnóstico
5.
Nutr J ; 23(1): 91, 2024 Aug 13.
Artigo em Inglês | MEDLINE | ID: mdl-39138490

RESUMO

BACKGROUND: Dietary diversity has been suggested as a potential preventive measure against frailty in older adults, but the effect of changes in dietary diversity on frailty is unclear. This study was conducted to examine the association between the dietary diversity score (DDS) and frailty among older Chinese adults. METHODS: A total of 12,457 adults aged 65 years or older were enrolled from three consecutive and nonoverlapping cohorts from the Chinese Longitudinal Healthy Longevity Survey (the 2002 cohort, the 2005 cohort, and the 2008 cohort). DDS was calculated based on nine predefined food groups, and DDS changes were assessed by comparing scores at baseline and the first follow-up survey. We used 39 self-reported health items to assess frailty. Cox proportional hazard models were performed to examine the association between DDS change patterns and frailty. RESULTS: Participants with low-to-low DDS had the highest frailty incidence (111.1/1000 person-years), while high-to-high DDS had the lowest (41.1/1000 person-years). Compared to the high-to-high group of overall DDS pattern, participants in other DDS change patterns had a higher risk of frailty (HRs ranged from 1.25 to 2.15). Similar associations were observed for plant-based and animal-based DDS. Compared to stable DDS changes, participants with an extreme decline in DDS had an increased risk of frailty, with HRs of 1.38 (1.24, 1.53), 1.31 (1.19, 1.44), and 1.29 (1.16, 1.43) for overall, plant-based, and animal-based DDS, respectively. CONCLUSIONS: Maintaining a lower DDS or having a large reduction in DDS was associated with a higher risk of frailty among Chinese older adults. These findings highlight the importance of improving a diverse diet across old age for preventing frailty in later life.


Assuntos
Dieta , Fragilidade , Humanos , Idoso , Feminino , Masculino , Fragilidade/epidemiologia , China/epidemiologia , Dieta/estatística & dados numéricos , Dieta/métodos , Estudos de Coortes , Idoso Fragilizado/estatística & dados numéricos , Estudos Longitudinais , Idoso de 80 Anos ou mais , Modelos de Riscos Proporcionais , Avaliação Geriátrica/métodos , Avaliação Geriátrica/estatística & dados numéricos , População do Leste Asiático
6.
BMC Geriatr ; 24(1): 492, 2024 Jun 05.
Artigo em Inglês | MEDLINE | ID: mdl-38840066

RESUMO

BACKGROUND: There is limited understanding regarding prospective associations of insomnia symptoms and trajectories with functional disability. We aimed to investigate the associations of insomnia symptoms and trajectories with functional disability. METHOD: A total of 13 197 participants were eligible from the Health and Retirement Study. Insomnia symptoms included non-restorative sleep, difficulty initiating sleep, early morning awakening, and difficulty maintaining sleep. We also identified four distinct trajectories of insomnia symptoms: low, decreasing, increasing, and high insomnia symptoms. Functional status was assessed through activities of daily living (ADL) and instrumental activities of daily living (IADL). RESULTS: Participants experiencing one (HR, 1.21; 95% CI, 1.13-1.29), two (HR, 1.43; 95% CI, 1.29-1.57), or three to four (HR, 1.41; 95% CI, 1.25-1.60) insomnia symptoms had a higher risk of ADL disability than asymptomatic respondents. Similarly, participants with one or more insomnia symptoms had a higher risk of IADL disability. Furthermore, using the trajectory with low insomnia symptoms as the reference, decreasing insomnia symptoms (HR, 1.22; 95% CI, 1.12-1.34), increasing insomnia symptoms (HR, 1.21; 95% CI, 1.05-1.41), and high insomnia symptoms (HR, 1.36; 95% CI, 1.18-1.56) were all associated with an increased risk of ADL disability. CONCLUSION: Both a single measurement and dynamic trajectory of insomnia symptoms are associated with the onset of ADL disability. Increased awareness and management of insomnia symptoms may contribute to the prevention of functional disability occurrence.


Assuntos
Atividades Cotidianas , Distúrbios do Início e da Manutenção do Sono , Humanos , Distúrbios do Início e da Manutenção do Sono/epidemiologia , Distúrbios do Início e da Manutenção do Sono/diagnóstico , Feminino , Masculino , Estudos Prospectivos , Idoso , Pessoa de Meia-Idade , Pessoas com Deficiência , Estudos de Coortes , Avaliação da Deficiência , Fatores de Risco
7.
Sensors (Basel) ; 24(5)2024 Feb 20.
Artigo em Inglês | MEDLINE | ID: mdl-38474890

RESUMO

RF-based gesture recognition systems outperform computer vision-based systems in terms of user privacy. The integration of Wi-Fi sensing and deep learning has opened new application areas for intelligent multimedia technology. Although promising, existing systems have multiple limitations: (1) they only work well in a fixed domain; (2) when working in a new domain, they require the recollection of a large amount of data. These limitations either lead to a subpar cross-domain performance or require a huge amount of human effort, impeding their widespread adoption in practical scenarios. We propose Wi-AM, a privacy-preserving gesture recognition framework, to address the above limitations. Wi-AM can accurately recognize gestures in a new domain with only one sample. To remove irrelevant disturbances induced by interfering domain factors, we design a multi-domain adversarial scheme to reduce the differences in data distribution between different domains and extract the maximum amount of transferable features related to gestures. Moreover, to quickly adapt to an unseen domain with only a few samples, Wi-AM adopts a meta-learning framework to fine-tune the trained model into a new domain with a one-sample-per-gesture manner while achieving an accurate cross-domain performance. Extensive experiments in a real-world dataset demonstrate that Wi-AM can recognize gestures in an unseen domain with average accuracy of 82.13% and 86.76% for 1 and 3 data samples.


Assuntos
Gestos , Reconhecimento Automatizado de Padrão , Humanos , Reconhecimento Psicológico , Tecnologia da Informação , Inteligência , Algoritmos
8.
J Oral Rehabil ; 51(6): 970-981, 2024 Jun.
Artigo em Inglês | MEDLINE | ID: mdl-38414129

RESUMO

BACKGROUND: Oxidative stress indicators affect chronic orofacial pain (COFP), but how to reduce these effects is uncertain. OBJECTIVES: 11 oxidative stress biomarkers were collected as exposures, while four forms of COFP were chosen as outcomes for Mendelian randomization (MR) study. METHODS: The effect estimates between oxidative stress and COFP were calculated using inverse variance-weighted MR (IVW-MR). Then, functional mapping and annotation (FUMA) was utilized in order to carry out SNP-based functional enrichment analyses. In addition, the IVW-MR method was applied to combine effect estimates when using genetic variants associated with oxidative stress biomarkers as an instrument for exploring potential druggable targets. RESULTS: The results indicated that oxidative stress biomarkers (causal OR of uric acid (UA), 0.998 for myofascial pain, 95% CI 0.996-1.000, p < .05; and OR of glutathione transferase (GST), 1.002 for dentoalveolar pain, 95% CI 1.000-1.003, p < .05) were significantly linked with the probability of COFP. Functional analysis also demonstrated that UA and myofascial pain genes were prominent in nitrogen and uracil metabolism, while GST and dentoalveolar pain genes were enriched in glutathione metabolism. Also, the study provided evidence that solute carrier family 2 member 9 (SLC2A9) and glutathione S-transferase alpha 2 (GSTA2) cause discomfort in the myofascial pain (OR = 1.003, 95% CI 1.000-1.006; p < .05) and dentoalveolar region (OR = 1.001, 95% CI 1.000-1.002; p < .05), respectively. CONCLUSIONS: In conclusion, this MR study indicates that genetically predicted myofascial pain was significantly associated with decreased UA and dentoalveolar pain was significantly associated with increased GST level. SLC2A9 inhibitor and GSTA2 inhibitor were novel chronic orofacial pain therapies and biomarkers, but clinical trials are called to examine if these oxidative biomarkers have the protective effect against orofacial pain, and further research are needed to explore the underlying mechanisms.


Assuntos
Biomarcadores , Dor Crônica , Dor Facial , Análise da Randomização Mendeliana , Estresse Oxidativo , Polimorfismo de Nucleotídeo Único , Humanos , Dor Facial/genética , Dor Facial/fisiopatologia , Dor Crônica/genética , Dor Crônica/metabolismo , Glutationa Transferase/genética , Ácido Úrico/sangue
9.
Angew Chem Int Ed Engl ; 62(10): e202216396, 2023 Mar 01.
Artigo em Inglês | MEDLINE | ID: mdl-36597878

RESUMO

Herein, we report a synthesis of cyclohexanones bearing multi-continuous stereocenters by combining copper-catalyzed asymmetric conjugate addition of dialkylzinc reagents to cyclic enones with iridium-catalyzed asymmetric allylic substitution reaction. Good to excellent yields, diastereoselectivity and enantioselectivity can be obtained. Unlike the stereodivergent construction of adjacent stereocenters (1,2-position) reported in the literature, the current reaction can achieve the stereodivergent construction of nonadjacent stereocenters (1,3-position) by a proper combination of two chiral catalysts with different enantiomers.

10.
J Phys Chem A ; 126(26): 4300-4312, 2022 Jul 07.
Artigo em Inglês | MEDLINE | ID: mdl-35732014

RESUMO

Recognition of structure prototypes from tremendous known inorganic crystal structures has been an important subject beneficial for materials science research and new materials design. The existing databases of inorganic crystal structure prototypes were mostly constructed by classifying materials in terms of the crystallographic space group information. Herein, we employed a distinct strategy to construct the inorganic crystal structure prototype database, relying on the classification of materials in terms of local atomic environments (LAEs) accompanied by unsupervised machine learning method. Specifically, we adopted a hierarchical clustering approach onto all experimentally known inorganic crystal structure data to identify structure prototypes. The criterion for hierarchical clustering is the LAE represented by the state-of-the-art structure fingerprints of the improved bond-orientational order parameters and the smooth overlap of atomic positions. This allows us to build up a LAE-based Inorganic Crystal Structure Prototype Database (LAE-ICSPD) containing 15,613 structure prototypes with defined stoichiometries. In addition, we have developed a Structure Prototype Generator Infrastructure (SPGI) package, which is a useful toolkit for structure prototype generation. Our developed SPGI toolkit and LAE-ICSPD are beneficial for investigating inorganic materials in a global way as well as accelerating the materials discovery process in the data-driven mode.

11.
Phys Chem Chem Phys ; 23(28): 15386, 2021 Jul 21.
Artigo em Inglês | MEDLINE | ID: mdl-34232234

RESUMO

Correction for 'A first-principles study of the stability, electronic structure, and optical properties of halide double perovskite Rb2Sn1-xTexI6 for solar cell applications' by Muhammad Faizan et al., Phys. Chem. Chem. Phys., 2021, 23, 4646-4657, DOI: 10.1039/D0CP05827K.

12.
Phys Chem Chem Phys ; 23(8): 4646-4657, 2021 Feb 28.
Artigo em Inglês | MEDLINE | ID: mdl-33587059

RESUMO

Owing to their emerging role in solar cell technology, lead halide perovskites have aroused significant research interest in the recent past. However, due to its obvious toxicity, looking for a potential alternative to lead is becoming one of the most important pursuits in present times. We present our work based on density functional theory (DFT) investigating lead free defect perovskites (Rb2Sn1-xTexI6 (0 ≤x≤ 1)). In particular, we explore the crystal structure, thermodynamic stability, electronic structure, and optical properties of Rb2Sn1-xTexI6 (0 ≤x≤ 1) as a function of increasing Te concentration. Our results show that the Sn-Te alloyed perovskites exhibit considerable stability, a suitable band gap, small effective mass, and excellent light absorption. Especially, Rb2Sn0.75Te0.25I6 and Rb2Sn0.50Te0.50I6 have a direct band gap of 1.35 and 1.44 eV, respectively, which is highly favorable for use in a single-junction photovoltaic cell. We hope that our work will arouse the interest of experimental as well as theoretical scientists for synthesizing new materials and/or exploring the Sn-Te mix as a potential substitute for lead in photovoltaic materials.

13.
Angew Chem Int Ed Engl ; 60(41): 22184-22188, 2021 10 04.
Artigo em Inglês | MEDLINE | ID: mdl-34273125

RESUMO

Herein we report a Pd-catalyzed dearomative methoxyallylation of 3-nitroindoles with readily available allyl carbonates. Good yields (up to 86 %) and diastereoselectivity (up to >20:1 dr) are obtained for a wide range of substrates. The compatibility of gram-scale synthesis and the relatively low catalyst loading (down to 1 mol % of [Pd]) enhance the practicality of this method. The kinetic experiments indicate that the rate-determining step of this reaction is the nucleophilic attack of the alkoxide anion.

14.
Angew Chem Int Ed Engl ; 60(36): 19730-19734, 2021 Sep 01.
Artigo em Inglês | MEDLINE | ID: mdl-34196074

RESUMO

Herein we report a catalytic asymmetric dearomatization reaction of electron-deficient heteroarenes with α-substituted isocyanoacetates through an interrupted Barton-Zard reaction. A range of optically active pyrrolo[3,4-b]indole derivatives was obtained in good yields (up to 97 %) with high stereoselectivities (up to >20:1 dr and 97 % ee), using a catalytic system consisting of a cinchona-derived amino-phosphine and silver oxide. This reaction features wide substrate scope and mild conditions, and provides a new strategy for developing asymmetric dearomatization reactions.

15.
J Am Chem Soc ; 142(45): 19354-19359, 2020 11 11.
Artigo em Inglês | MEDLINE | ID: mdl-33140959

RESUMO

Spirocyclic hexadienones with multiple stereogenic centers are frequently found in natural products but remain challenging targets to synthesize. Herein, we report the enantioselective desymmetrization of bisphenol derivatives via Ir-catalyzed allylic dearomatization reactions, affording spirocyclic hexadienone derivatives with up to three contiguous stereogenic centers in good yields (up to 90%) and excellent enantioselectivity (up to 99% ee). The high efficiency of this reaction is exemplified by the short reaction time (30 min), low catalyst loading (down to 0.2 mol %), and ability to perform the reaction on a gram-scale. The total syntheses of (+)-tatanan B and (+)-tatanan C were also realized using this Ir-catalyzed allylic dearomatization reaction as a key step.

16.
Angew Chem Int Ed Engl ; 58(17): 5739-5743, 2019 Apr 16.
Artigo em Inglês | MEDLINE | ID: mdl-30811778

RESUMO

Dearomatization of anthranils with vinylcyclopropanes (VCPs) by Pd-catalyzed [4+3] cyclization reaction has been realized. In the presence of a catalytic amount of borane as an activator, bridged cyclic products were obtained in good to excellent yields with excellent stereoselectivities. By introducing a chiral PHOX ligand (L5), asymmetric dearomatization reactions of anthranils with vinylcyclopropanes proceeded with excellent enantioselectivity. Borane plays a key role for the reactivity, likely owing to the formation of a borane-anthranil complex which has been confirmed by NMR experiments.

17.
Front Cell Infect Microbiol ; 14: 1453529, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-39310787

RESUMO

Background: Although the Chufeng Qingpi Decoction (CQD) has demonstrated clinical effectiveness in the treatment of schistosomiasis, the precise active components and the underlying mechanisms of its therapeutic action remain elusive. To achieve a profound comprehension, we incorporate network pharmacology, bioinformatics analysis, molecular docking, and molecular dynamics simulations as investigative methodologies within our research framework. Method: Utilizing TCMSP and UniProt, we identified formula components and targets. Cytoscape 3.10.0 was used to construct an herb-target interaction network. Genecards, DisGeNET, and OMIM databases were examined for disease-related objectives. A Venn diagram identified the intersection of compound and disease targets. Using Draw Venn, overlapping targets populated STRING for PPI network. CytoNCA identified schistosomiasis treatment targets. GO & KEGG enrichment analysis followed High-scoring genes in PPI were analyzed by LASSO, RF, SVM-RFE. Molecular docking & simulations investigated target-compound interactions. Result: The component's target network encompassed 379 nodes, 1629 edges, highlighting compounds such as wogonin, kaempferol, luteolin, and quercetin. Amongst the proteins within the PPI network, PTGS2, TNF, TGFB1, BCL2, TP53, IL10, JUN, MMP2, IL1B, and MYC stood out as the most prevalent entities. GO and KEGG revealed that mainly involved the responses to UV, positive regulation of cell migration and motility. The signal pathways encompassed Pathways in cancer, Lipid and atherosclerosis, Fluid shear stress and atherosclerosis, as well as the AGE-RAGE. Bioinformatics analysis indicated TP53 was the core gene. Ultimately, the molecular docking revealed that wogonin, kaempferol, luteolin, and quercetin each exhibited significant affinity in their respective interactions with TP53. Notably, kaempferol exhibited the lowest binding energy, indicating a highly stable interaction with TP53. Lastly, we validated the stability of the binding interaction between the four small molecules and the TP53 through molecular dynamics simulations. The molecular dynamics simulation further validated the strongest binding between TP53 and kaempferol. In essence, our research groundbreaking in its nature elucidates for the first time the underlying molecular mechanism of CQD in the therapeutic management of schistosomiasis, thereby providing valuable insights and guidance for the treatment of this disease. Conclusion: This study uncovered the efficacious components and underlying molecular mechanisms of the Chufeng Qingpi Decoction in the management of schistosomiasis, thereby offering valuable insights for future fundamental research endeavors.


Assuntos
Medicamentos de Ervas Chinesas , Aprendizado de Máquina , Simulação de Acoplamento Molecular , Simulação de Dinâmica Molecular , Farmacologia em Rede , Esquistossomose , Medicamentos de Ervas Chinesas/farmacologia , Medicamentos de Ervas Chinesas/química , Esquistossomose/tratamento farmacológico , Humanos , Biologia Computacional/métodos , Mapas de Interação de Proteínas , Proteína Supressora de Tumor p53/genética , Proteína Supressora de Tumor p53/metabolismo , Quempferóis/farmacologia , Quercetina/farmacologia , Flavanonas
18.
J Control Release ; 371: 570-587, 2024 Jul.
Artigo em Inglês | MEDLINE | ID: mdl-38852624

RESUMO

Myocardial infarction (MI)-induced impaired cardiomyocyte (CM) mitochondrial function and microenvironmental inflammatory cascades severely accelerate the progression of heart failure for compromised myocardial repair. Modulation of the crosstalk between CM mitochondrial DNA (mtDNA) and STING has been recently identified as a robust strategy in enhancing MI treatment, but remains seldom explored. To develop a novel approach that can address persistent myocardial injury using this crosstalk, we report herein construction of a biomimetic hydrogel system, Rb1/PDA-hydrogel comprised of ginsenoside Rb1/polydopamine nanoparticles (Rb1/PDA NPs)-loaded carboxylated chitosan, 4-arm-PEG-phenylboronic acid (4-arm-PEG-PBA), and 4-arm-PEG-dopamine (4-arm-PEG-DA) crosslinked networks. An optimized hydrogel formulation presents not only desired adhesion properties to the surface of the myocardium, but also adaptability for deep myocardial injection, resulting in ROS scavenging, CM mitochondrial function protection, M1 macrophage polarization inhibition through the STING pathway, and angiogenesis promotion via an internal-external spatial combination. The enhanced therapeutic efficiency is supported by the histological analysis of the infarcted area, which shows that the fibrotic area of the MI rats decreases from 58.4% to 5.5%, the thickness of the left ventricular wall increases by 1-fold, and almost complete recovery of cardiac function after 28 days of treatment. Overall, this study reported the first use of a strong adhesive and injectable hydrogel with mtDNA and STING signaling characteristics for enhanced MI treatment via an internal-external spatial combination strategy.


Assuntos
DNA Mitocondrial , Hidrogéis , Infarto do Miocárdio , Miócitos Cardíacos , Polímeros , Animais , Infarto do Miocárdio/tratamento farmacológico , Infarto do Miocárdio/metabolismo , Hidrogéis/administração & dosagem , Hidrogéis/química , Miócitos Cardíacos/efeitos dos fármacos , Miócitos Cardíacos/metabolismo , Masculino , Polímeros/química , Polímeros/administração & dosagem , Indóis/administração & dosagem , Indóis/química , Nanopartículas/administração & dosagem , Nanopartículas/química , Quitosana/química , Quitosana/administração & dosagem , Ratos Sprague-Dawley , Polietilenoglicóis/química , Polietilenoglicóis/administração & dosagem , Ratos , Proteínas de Membrana , Espécies Reativas de Oxigênio/metabolismo , Ácidos Borônicos , Ginsenosídeos
19.
Nat Comput Sci ; 4(5): 322-333, 2024 May.
Artigo em Inglês | MEDLINE | ID: mdl-38783137

RESUMO

In the post-Moore's law era, the progress of electronics relies on discovering superior semiconductor materials and optimizing device fabrication. Computational methods, augmented by emerging data-driven strategies, offer a promising alternative to the traditional trial-and-error approach. In this Perspective, we highlight data-driven computational frameworks for enhancing semiconductor discovery and device development by elaborating on their advances in exploring the materials design space, predicting semiconductor properties and optimizing device fabrication, with a concluding discussion on the challenges and opportunities in these areas.

20.
ChemSusChem ; : e202400694, 2024 Aug 30.
Artigo em Inglês | MEDLINE | ID: mdl-39212083

RESUMO

Suppressing non-radiative energy loss (ΔE3) mediated by the triplet charge transfer state is crucial for high-performance organic solar cells (OSCs). Here, we decode the energy inversion through multi-scale theoretical simulations, which inhibit the formation of non-emissive triplet (T1) state. However, it is mystified by the system dependence. We first demonstrate a direct relationship of "the probability of Face-on orientation (PFace-on) is proportional to the probability of energy inversion (PEI)", which is related to the function of terminal fluorination. Through Pearson's correlation coefficient and machine learning model, the useful stacking structural parameters were obtained to clarify the effect of π-bridge group on the function of terminal fluorination. Based on the molecular descriptors established, we explain that the fluorination effect is beneficial to Face-on orientation and thus energy inversion due to the enhanced intermolecular coupling. But the π-bridge inhibits this coupling with the interfacial stacking configuration appearing more "TT_IC". This work provides a directional standard for promoting energy inversion to reduce ΔE3 for the high-performance OSCs.

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