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1.
Kidney Int ; 2021 Nov 24.
Artigo em Inglês | MEDLINE | ID: mdl-34838540

RESUMO

Ferric citrate is approved as an iron replacement product in patients with non-dialysis chronic kidney disease and iron deficiency anemia. Ferric citrate-delivered iron is enterally absorbed, but the specific mechanisms involved have not been evaluated, including the possibilities of conventional, transcellular ferroportin-mediated absorption and/or citrate-mediated paracellular absorption. Here, we first demonstrate the efficacy of ferric citrate in high hepcidin models, including Tmprss6 knockout mice (characterized by iron-refractory iron deficiency anemia) with and without adenine diet-induced chronic kidney disease. Next, to assess whether or not enteral ferric citrate absorption is dependent on ferroportin, we evaluated the effects of ferric citrate in a tamoxifen-inducible, enterocyte-specific ferroportin knockout murine model (Villin-Cre-ERT2, Fpnflox/flox). In this model, ferroportin deletion was efficient, as tamoxifen injection induced a 4000-fold decrease in duodenum ferroportin mRNA expression, with undetectable ferroportin protein on Western blot of duodenal enterocytes, resulting in a severe iron deficiency anemia phenotype. In ferroportin-deficient mice, three weeks of 1% ferric citrate dietary supplementation, a dose that prevented iron deficiency in control mice, did not improve iron status or rescue the iron deficiency anemia phenotype. We repeated the conditional ferroportin knockout experiment in the setting of uremia, using an adenine nephropathy model, where three weeks of 1% ferric citrate dietary supplementation again failed to improve iron status or rescue the iron deficiency anemia phenotype. Thus, our data suggest that enteral ferric citrate absorption is dependent on conventional enterocyte iron transport by ferroportin and that, in these models, significant paracellular absorption does not occur.

2.
Soft Matter ; 17(34): 7813-7816, 2021 Sep 14.
Artigo em Inglês | MEDLINE | ID: mdl-34612349

RESUMO

Based on a new designed acyl hydrazone gelator (G2), we developed a supramolecular organogel in glycol with two different hydrophobic fluorescent dyes, namely rhodamine B (RhB) and acridine red, as acceptors. Both the G2@gel-RhB and G2@gel-acridine red systems showed high levels of energy-transfer efficiency and high fluorescence quantum yields.

4.
Polymers (Basel) ; 13(15)2021 Jul 22.
Artigo em Inglês | MEDLINE | ID: mdl-34372001

RESUMO

Although reported ternary polymer solar cells have higher power conversion efficiency than binary polymers, the mechanism of exciton separation and charge transport in this complex ternary system is still unclear. Herein, based on PM6:Y6:ITIC-M ternary solar cells, we combine the technique of luminescence spectroscopy, including electroluminescence (EL) and photoluminescence (PL) with photovoltaic measurements, to understand clearly the detailed roles of ITIC-M as the third component in the contribution of device performance. The results show that ITIC-M can form the alloy-like composite with Y6 but leave individual Y6 acceptor to conduct charge transfer with PM6 donor, which improves Voc but decreases Jsc because of poor charge transfer capacity of ITIC-M. Meanwhile, the energy transfer from PM6 to ITIC-M exists in the active layers; small IE suppresses exciton dissociation. Deteriorating performance of solar cells demonstrates that, except for complementary absorption spectrum and suitable energy levels in PM6:Y6:ITIC-M system, the synergetic effects of carrier dynamics among different organic materials play an important role in influencing the performance of ternary solar cells.

5.
Soft Matter ; 17(23): 5666-5670, 2021 Jun 16.
Artigo em Inglês | MEDLINE | ID: mdl-34095929

RESUMO

An artificial light-harvesting system (ALHS) has been designed and constructed based on supramolecular organogels made of a simple hydrazide-functionalized benzimidazole derivative (HB), as well as the fluorescent dye rhodamine B (RhB). RhB acted as a good acceptor to realize the energy-transfer process with good efficiency based on a HB/RhB assembly, which showed considerable fluorescence resonance energy transfer (FRET) efficiency of 53% for the energy transfer process. Remarkably, the obtained system showed superior color conversion abilities, converting blue light into orange light. By properly tuning the donor to acceptor ratio, bright orange light emission was achieved with a high fluorescence quantum yield of 35.5%. This system exhibited promise for applications relating to visible-light photo-transformation.

6.
Bioact Mater ; 6(12): 4654-4669, 2021 Dec.
Artigo em Inglês | MEDLINE | ID: mdl-34095623

RESUMO

Magnesium (Mg) and its alloys have attracted attention as potential biodegradable materials in orthopedics due to their mechanical and physical properties, which are compatible with those of human bone. However, the effect of the mismatch between the rapid material degradation and fracture healing caused by the adverse effect of hydrogen (H2), which is generated during degradation, on surrounding bone tissue has severely restricted the application of Mg and its alloys. Thus, the development of new Mg alloys to achieve ideal degradation rates, H2 evolution and mechanical properties is necessary. Herein, a novel Mg-1Zn-1Sn-xSr (x = 0, 0.2, 0.4, and 0.6 wt%) quaternary alloy was developed, and the microstructure, mechanical properties, corrosion behavior and biocompatibility in vitro/vivo were investigated. The results demonstrated that a minor amount of strontium (Sr) (0.2 wt %) enhanced the corrosion resistance and mechanical properties of Mg-1Zn-1Sn alloy through grain refinement and second phase strengthening. Simultaneously, due to the high hydrogen overpotential of tin (Sn), the H2 release of the alloys was significantly reduced. Furthermore, Sr-containing Mg-1Zn-1Sn-based alloys significantly enhanced the viability, adhesion and spreading of MC3T3-E1 cells in vitro due to their unique biological activity and the ability to spontaneously form a network structure layer with micro/nanotopography. A low corrosion rate and improved biocompatibility were also maintained in a rat subcutaneous implantation model. However, excessive Sr (>0.2 wt %) led to a microgalvanic reaction and accelerated corrosion and H2 evolution. Considering the corrosion resistance, H2 evolution, mechanical properties and biocompatibility in vitro and in vivo, Mg-1Zn-1Sn-0.2Sr alloy has tremendous potential for clinical applications.

7.
World J Clin Cases ; 9(12): 2937-2943, 2021 Apr 26.
Artigo em Inglês | MEDLINE | ID: mdl-33969080

RESUMO

BACKGROUND: Budd-Chiari syndrome (BCS) is a rare heterogeneous liver disease characterized by obstruction of the hepatic venous outflow tract. The incidence of BCS is so low that it is difficult to detect in general practice and difficult to include within the scope of routine diagnosis. The clinical manifestations of BCS are not specific; hence, BCS tends to be misdiagnosed. CASE SUMMARY: We report the case of a 33-year-old Chinese woman who presented with progressive distension in the upper abdomen. She was initially misdiagnosed with liver cirrhosis (LC) due to abnormalities on an upper abdominal computed tomography scan. Although she was taking standard anti-cirrhosis therapy, her symptoms did not improve. Magnetic resonance imaging showed caudate lobe hypertrophy; and dilated lumbar and hemiazygos veins. Venography revealed membranous obstruction of the inferior vena cava owing to congenital vascular malformation. A definitive diagnosis of BCS was made. Balloon angioplasty was performed to recanalize the obstructed inferior vena cava and the patient's symptoms were completely resolved. CONCLUSION: BCS lacks specific clinical features and can eventually lead to LC. Clinicians and radiologists must carefully differentiate BCS from LC. Correct diagnosis and timely treatment are vital to the patient's health.

8.
Nanotechnology ; 32(33)2021 May 25.
Artigo em Inglês | MEDLINE | ID: mdl-33957607

RESUMO

Highly efficient, all-solution processed inverted quantum dot light-emitting diodes (QLEDs) are demonstrated by employing 1,3,5-tri(m-pyrid-3-yl-phenyl)benzene (TmPyPB) layer as electron blocking layer. Electron injection from ZnO electron transport layer to quantum dots (QDs) emission layer (EML) can be adjusted by thickness of TmPyPB layer, enabling the balanced charge carriers in QDs EML. With optimal thickness of this TmPyPB adjuster, 59.7% increment in the device current efficiency (from 8.2 to 13.1 cd A-1) and 46.2% improvement in the maximum luminance (from 31916 to 46674 cd m-2) are achieved, compared with those of the control QLED which has double hole transport layer structure. On the other hand, we find luminescence quenching process, which often happens at the interface of ZnO nanoparticles and QDs, is not obvious in our QLEDs, in which the ZnO layer is fabricated in precursor method, and this conclusion is verified through Time Resolution Photoluminescence test. In a word, this strategy provides a direction for optimizing charge carrier balance in all-solution processed inverted QLED.

9.
Injury ; 52(8): 2333-2338, 2021 Aug.
Artigo em Inglês | MEDLINE | ID: mdl-34053773

RESUMO

PURPOSE: To report the clinical outcomes and preliminary experiences of unilateral lumbopelvic fixation for patients with AO/OTA Type C1 and C2 pelvic fractures. MATERIALS AND METHODS: Between May 2014 and Dec 2017, 23 consecutive patients with AO/OTA Type C1 and C2 pelvic factures were treated by unilateral lumbopelvic fixation. Estimated blood loss, operation duration, reduction quality, functional outcomes using Majeed scores and complications were evaluated. Subgroup analysis was used to assess the influence of unilateral lumbopelvic fixation on different type of pelvic fractures. RESULTS: Fifteen patients with Type C1 pelvic fractures and eight patients with Type C2 fractures underwent unilateral lumbopelvic fixation respectively. The mean follow-up time till May 2019 was 34.3 ± 9.9 months (range 17-60 months). Mean estimated blood loss was 473 ml and mean operation duration was 156 min during unilateral lumbopelvic fixation. The mean vertical displacement of pelvis decreased from 10.1 ± 4.9 mm to 3.1 ± 1.9 mm after unilateral lumbopelvic fixation. Majeed score assessments were available for 22 patients. Of these, 13 patients were graded as excellent, 8 were good and one was fair. The results of subgroup analysis showed that there was no difference of estimated blood loss, operation duration, postoperative displacements of pelvis and Majeed scores between the patients with Type C1 and C2 fractures. CONCLUSION: Unilateral lumbopelvic fixation could provide a well reduction quality and was an effective treatment for AO/OTA Type C1 and C2 pelvic fractures. STUDY DESIGN: Retrospective evaluation of 23 consecutive patients with AO/OTA Type C1 and C2 pelvic fractures treated by unilateral lumbopelvic fixation.


Assuntos
Fraturas Ósseas , Ossos Pélvicos , Fixação Interna de Fraturas , Fraturas Ósseas/cirurgia , Humanos , Ossos Pélvicos/cirurgia , Estudos Retrospectivos , Resultado do Tratamento
10.
Front Mol Biosci ; 8: 653787, 2021.
Artigo em Inglês | MEDLINE | ID: mdl-33842552

RESUMO

Oral squamous cell carcinoma (OSCC) is the most common malignant epithelial tumor in the oral cavity. Emerging evidence has demonstrated the important function roles of long noncoding RNAs (lncRNAs) in human cancers. LncRNA promoter of CDKN1A antisense DNA damage activated RNA (PANDAR) functions as an oncogene in multiple carcinomas, whereas its function in OSCC has not been investigated yet. The aim of our study is to investigate the possible regulatory mechanism of PANDAR in OSCC. First of all, PANDAR was highly expressed in OSCC cells and loss-of-function assays mediated by CRISPR-dCas9 observed that PANDAR silencing restrained cell proliferation and promoted cell apoptosis. Then we found and confirmed the interaction between PANDAR and serine and arginine rich splicing factor 7 (SRSF7). Subsequently, serine/threonine-protein kinase pim-1 (PIM1) was proved to be regulated by PANDAR in SRSF7-dependant way. Rescue experiments validated that PANDAR modulated the proliferation and apoptosis in OSCC through PIM1. In conclusion, PANDAR bound with SRSF7 to increase PIM1 expression, hence promoting the development of OSCC. These data shed new lights into the seeking for effective diagnostic biomarkers and therapeutic targets for OSCC patients.

11.
Kidney Int ; 100(1): 79-89, 2021 07.
Artigo em Inglês | MEDLINE | ID: mdl-33811979

RESUMO

Vadadustat is an investigational hypoxia-inducible factor prolyl hydroxylase inhibitor that increases endogenous erythropoietin production and has been shown to decrease hepcidin levels, ameliorate iron restriction, and increase hemoglobin concentrations in anemic patients with chronic kidney disease (CKD). In studies of physiological responses to other erythropoietic stimuli, erythropoietin induced erythroblast secretion of erythroferrone (ERFE), which acts on the liver to suppress hepcidin production and mobilize iron for erythropoiesis. We therefore investigated whether vadadustat effects on erythropoiesis and iron metabolism are dependent on ERFE. Wild type and ERFE knockout mice with and without CKD were treated with vadadustat or vehicle. In both wild type and ERFE knockout CKD models, vadadustat was similarly effective, as evidenced by normalized hemoglobin concentrations, increased expression of duodenal iron transporters, lower serum hepcidin levels, and decreased tissue iron concentrations. This is consistent with ERFE-independent increased iron mobilization. Vadadustat treatment also lowered serum urea nitrogen and creatinine concentrations and decreased expression of kidney fibrosis markers. Lastly, vadadustat affected fibroblast growth factor 23 (FGF23) profiles: in non-CKD mice, vadadustat increased plasma total FGF23 out of proportion to intact FGF23, consistent with the known effects of hypoxia-inducible factor-1α and erythropoietin on FGF23 production and metabolism. However, in the mice with CKD, vadadustat markedly decreased both total and intact FGF23, effects likely contributed to by the reduced loss of kidney function. Thus, in this CKD model, vadadustat ameliorated anemia independently of ERFE, improved kidney parameters, and decreased FGF23. How vadadustat affects CKD progression in humans warrants future studies.


Assuntos
Anemia , Eritropoetina , Insuficiência Renal Crônica , Anemia/tratamento farmacológico , Anemia/etiologia , Animais , Glicina/análogos & derivados , Hepcidinas , Humanos , Rim , Camundongos , Camundongos Knockout , Ácidos Picolínicos , Insuficiência Renal Crônica/complicações , Insuficiência Renal Crônica/tratamento farmacológico
13.
Front Oncol ; 11: 618187, 2021.
Artigo em Inglês | MEDLINE | ID: mdl-33692955

RESUMO

The tumor microenvironment (TME) plays a critical role in the initiation and progression of cancer. However, the specific mechanism of its regulation in head and neck squamous cell carcinoma (HNSCC) remains unclear. In this study, we first applied the ESTIMATE method to calculate the immune and stromal scores in patients' tumor tissues from The Cancer Genome Atlas (TCGA) database. GSE41613, GSE30784, and GSE37991 data sets from the Gene Expression Omnibus (GEO) database were recruited for further validation. Differentially expressed genes (DEGs) were identified and then analyzed by Cox regression analysis and protein-protein interaction (PPI) network construction. DEGs significantly associated with prognosis and TME will be identified as hub genes. These genes were also validated at the protein level by immunohistochemical analysis of 10 pairs of primary tumor tissues and the adjacent normal tissues from our institution. The relationship between hub genes expression and immune cell fraction estimated by CIBERSORT software was also examined. 275 DEGs were significantly associated with TME. CCR4, CCR8, and P2RY14 have then identified as hub genes by intersection Cox and PPI analysis. Further investigation revealed that the expression of CCR4, CCR8, and P2RY14 was negatively correlated with clinicopathological characteristics (clinical stage, T stage) and positively associated with survival in HNSCC patients, especially in male patients. The expression of CCR8 and P2RY14 was lower in males than in females. CCR8 and P2RY14 were differentially expressed in tumor tissues than normal tissues, and the results were validated at the protein level by immunohistochemistry experiments. Gene set enrichment analysis (GSEA) showed that the high expression groups' hub genes were mainly enriched for immune-related activities. In the low-expression groups, genes were primarily enriched in metabolic pathways. CIBERSORT results showed that the expression of these genes was all negatively correlated with the fraction of memory B cells and positively correlated with the fraction of the other four cells, including naive B cells, resting T cells CD4 memory, T cells follicular helper, and T cells regulatory (Tregs). The results suggest that CCR4, CCR8, and P2RY14 may be responsible for maintaining the immune dominance of TME, thus leading to a better prognosis.

14.
Soft Matter ; 17(6): 1463-1467, 2021 Feb 19.
Artigo em Inglês | MEDLINE | ID: mdl-33544112

RESUMO

A simple dual acylhydrazone-functionalized gelator (G1) has been designed and synthesized, and it was found to form a supramolecular organogel (G1-gel) in a mixed solvent of DMF-H2O. The gelator solution shows brilliant blue light upon mixing with Mg2+; this blue light can be erased by saliva or CO32-. Owing to this characteristic, a smart erasable writable material was prepared.

15.
BMC Musculoskelet Disord ; 22(1): 187, 2021 Feb 15.
Artigo em Inglês | MEDLINE | ID: mdl-33588825

RESUMO

BACKGROUND: Faster, easier, more economical and more effective versions of the minimally invasive reduction procedure for femoral shaft fractures need to be developed for use by orthopaedic surgeons. In this study, a fracture table was used to restore limb length, and long, curved haemostatic forceps and the lever principle were utilized to achieve minimally invasive reduction and intramedullary nail fixation of femoral shaft fractures. METHODS: A retrospective analysis involving 20 patients with femoral shaft fractures reduced with a fracture table; long, curved haemostatic forceps; and the lever principle was conducted. The operative effect was evaluated on the basis of the operative time, reduction time, fluoroscopy time, and intraoperative blood loss. RESULTS: All 20 cases were reduced in a closed fashion, and no conversions to open reduction were needed. The average operative time and fracture reduction time for all patients were 69.1 ± 13.5 min (range, 50-100 min) and 6.7 ± 1.9 min (range, 3-10 min), respectively. The fluoroscopy exposure time during the reduction process was 5-15 s, with an average time of 8.7 ± 2.7 s. The average intraoperative blood loss was 73.5 ± 22.5 mL (range, 50-150 mL). The patients exhibited excellent alignment in the injured limb after intramedullary nailing. Seventeen patients successfully completed a follow-up after fracture healing. The healing time ranged from 4 to 6 months. CONCLUSIONS: Displaced femoral shaft fractures in adults can be treated by a labour-saving lever technique involving fragments, 2 haemostatic forceps and soft tissue envelope-assisted closed reduction and intramedullary nail fixation. This technique is easy to perform; reduces blood loss, the fluoroscopy time and the surgical time for intraoperative reduction; and leads to excellent fracture healing.


Assuntos
Fraturas do Fêmur , Fixação Intramedular de Fraturas , Hemostáticos , Adulto , Pinos Ortopédicos , Fraturas do Fêmur/diagnóstico por imagem , Fraturas do Fêmur/cirurgia , Fixação Intramedular de Fraturas/efeitos adversos , Consolidação da Fratura , Humanos , Estudos Retrospectivos , Instrumentos Cirúrgicos , Resultado do Tratamento
16.
J Org Chem ; 86(6): 4532-4546, 2021 03 19.
Artigo em Inglês | MEDLINE | ID: mdl-33636075

RESUMO

The recognition of substituted phosphates underpins many processes including DNA binding, enantioselective catalysis, and recently template-directed rotaxane synthesis. Beyond ATP and a few commercial substrates, however, little is known about how substituents effect organophosphate recognition. Here, we examined alcohol substituents and their impact on recognition by cyanostar macrocycles. The organophosphates were disubstituted by alcohols of various chain lengths, dipropanol, dihexanol, and didecanol phosphate, each accessed using modular solid-phases syntheses. Based on the known size-selective binding of phosphates by π-stacked dimers of cyanostars, threaded [3]pseudorotaxanes were anticipated. While seen with butyl substituents, pseudorotaxane formation was disrupted by competitive OH···O- hydrogen bonding between both terminal hydroxyls and the anionic phosphate unit. Crystallography also showed formation of a backfolded propanol conformation resulting in an 8-membered ring and a perched cyanostar assembly. Motivated by established entropic penalties accompanying ring formation, we reinstated [3]pseudorotaxanes by extending the size of the substituent to hexanol and decanol. Chain entropy overcomes the enthalpically favored OH···O- contacts to favor random-coil conformations required for seamless, high-fidelity threading of dihexanol and didecanol phosphates inside cyanostars. These studies highlight how chain length and functional groups on phosphate's substituents can be powerful design tools to regulate binding and control assembly formation during phosphate recognition.


Assuntos
Rotaxanos , Entropia , Ligação de Hidrogênio , Conformação Molecular , Fosfatos
17.
FEBS Open Bio ; 11(1): 26-34, 2021 01.
Artigo em Inglês | MEDLINE | ID: mdl-33190422

RESUMO

Ferroportin (Fpn) is an essential mammalian iron transporter that is negatively regulated by the hormone hepcidin. Our current molecular understanding of Fpn-mediated iron efflux and regulation is limited due to a lack of biochemical, biophysical and high-resolution structural studies. A critical step towards understanding the transport mechanism of Fpn is to obtain sufficient quantities of pure and stable protein for downstream studies. As such, we detail here an expression and purification protocol for mouse Fpn yielding milligram quantities of pure protein. We have generated deletion constructs exhibiting enhanced thermal stability and which retained iron-transport activity and hepcidin responsiveness, providing a platform for further biophysical studies of Fpn.

18.
Artigo em Inglês | MEDLINE | ID: mdl-33335558

RESUMO

Objective: Yifei Sanjie Formula (YFSJF) is an effective formula on pulmonary fibrosis (PF), which has been used in clinic for more than 30 years. In order to investigate the molecular mechanism of YFSJF in treating PF, network pharmacology was used to predict the cooperative ingredients and associated pathways. Methods: Firstly, we collected potential active ingredients of YFSJF by TCMSP databases. Secondly, we obtained PF-associated targets through OMIM and Genecards database. Finally, metascape was applied for the analysis of GO terms and KEGG pathways. Results: We screened out 76 potential active ingredients and 98 associated proteins. A total of 5715 items were obtained by GO enrichment analysis (P < 0.05), including 4632 biological processes, 444 cellular components, and 639 molecular functions. A total of 143 related KEGG pathways were enriched (P < 0.05), including IL-17 signaling pathway, T cell receptor signaling pathway, TNF signaling pathway, calcium signaling pathway, TH17 cell differentiation, HIF-1 signaling pathway, and PI3K-Akt signaling pathway. Conclusion: YFSJF can interfere with immune and inflammatory response through multiple targets and pathways, which has a certain role in the treatment of PF. This study lays a foundation for future experimental research.

19.
Biomed Res Int ; 2020: 4252580, 2020.
Artigo em Inglês | MEDLINE | ID: mdl-32934959

RESUMO

Objective: To develop and validate a novel RNA-seq-based nomogram for preoperative prediction of lymph node metastasis (LNM) for patients with oral squamous cell carcinoma (OSCC). Methods: RNA-seq data for 276 OSCC patients (including 157 samples with LNM and 119 without LNM) were downloaded from TCGA database. Differential expression analysis was performed between LNM and non-LNM of OSCC. These samples were divided into a training set and a test set by a ratio of 9 : 1 while the relative proportion of the non-LNM and LNM groups was kept balanced within each dataset. Based on clinical features and seven candidate RNAs, we established a prediction model of LNM for OSCC using logistic regression analysis. Tenfold crossvalidation was utilized to examine the accuracy of the nomogram. Decision curve analysis was performed to evaluate the clinical utility of the nomogram. Results: A total of 139 differentially expressed RNAs were identified between LNM and non-LNM of OSCC. Seven candidate RNAs were screened based on FPKM values, including NEURL1, AL162581.1 (miscRNA), AP002336.2 (lncRNA), CCBE1, CORO6, RDH12, and AC129492.6 (pseudogene). Logistic regression analysis revealed that the clinical N stage (p < 0.001) was an important factor to predict LNM. Moreover, three RNAs including RDH12 (p value < 0.05), CCBE1 (p value < 0.01), and AL162581.1 (p value < 0.05) could be predictive biomarkers for LNM in OSCC patients. The average accuracy rate of the model was 0.7661, indicating a good performance of the model. Conclusion: Our findings constructed an RNA-seq-based nomogram combined with clinicopathology, which could potentially provide clinicians with a useful tool for preoperative prediction of LNM and be tailored for individualized therapy in patients with OSCC.


Assuntos
Oxirredutases do Álcool/genética , Proteínas de Ligação ao Cálcio/genética , Metástase Linfática/diagnóstico , Carcinoma de Células Escamosas de Cabeça e Pescoço/diagnóstico , Proteínas Supressoras de Tumor/genética , Idoso , Biomarcadores Tumorais/genética , Feminino , Regulação Neoplásica da Expressão Gênica/genética , Humanos , Metástase Linfática/diagnóstico por imagem , Metástase Linfática/genética , Metástase Linfática/patologia , Masculino , Pessoa de Meia-Idade , Proteínas de Neoplasias/genética , Estadiamento de Neoplasias , Nomogramas , Cuidados Pré-Operatórios , RNA-Seq , Carcinoma de Células Escamosas de Cabeça e Pescoço/diagnóstico por imagem , Carcinoma de Células Escamosas de Cabeça e Pescoço/genética , Carcinoma de Células Escamosas de Cabeça e Pescoço/patologia
20.
ACS Cent Sci ; 6(7): 1115-1128, 2020 Jul 22.
Artigo em Inglês | MEDLINE | ID: mdl-32724846

RESUMO

Molecular details often dictate the macroscopic properties of materials, yet due to their vastly different length scales, relationships between molecular structure and bulk properties can be difficult to predict a priori, requiring Edisonian optimizations and preventing rational design. Here, we introduce an easy-to-execute strategy based on linear free energy relationships (LFERs) that enables quantitative correlation and prediction of how molecular modifications, i.e., substituents, impact the ensemble properties of materials. First, we developed substituent parameters based on inexpensive, DFT-computed energetics of elementary pairwise interactions between a given substituent and other constant components of the material. These substituent parameters were then used as inputs to regression analyses of experimentally measured bulk properties, generating a predictive statistical model. We applied this approach to a widely studied class of electrolyte materials: oligo-ethylene glycol (OEG)-LiTFSI mixtures; the resulting model enables elucidation of fundamental physical principles that govern the properties of these electrolytes and also enables prediction of the properties of novel, improved OEG-LiTFSI-based electrolytes. The framework presented here for using context-specific substituent parameters will potentially enhance the throughput of screening new molecular designs for next-generation energy storage devices and other materials-oriented contexts where classical substituent parameters (e.g., Hammett parameters) may not be available or effective.

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