The combustion and detonation processes of energetic materials exhibit remarkable complexity and ultra-fast transient characteristics.While reactive molecular dynamics has been extensively employed to investigate the ...The combustion and detonation processes of energetic materials exhibit remarkable complexity and ultra-fast transient characteristics.While reactive molecular dynamics has been extensively employed to investigate the reaction dynamics of energetic materials,its utility is often constrained to capturing only fundamental reaction events and species information,thereby limiting mechanistic investigations of complex reaction pathways.To elucidate the topological features of energetic material reaction networks and identify critical reaction pathways with high fidelity,this study presents ReacNetwork-an advanced large-scale reaction network analysis methodology that synergistically integrates complex network theory with molecular simulation techniques.Specifically,we have developed a multi-dimensional feature screening protocol based on node centrality metrics and K-shell decomposition algorithms.Takingα-Hexahydro-1,3,5-trinitro-1,3,5-triazine(α-RDX)as the subject,we successfully constructed a comprehensive high-temperature thermal decomposition reaction network consisting of 1,134 distinct chemical species and 3,626 elementary reactions.Through systematic application of community detection algorithms and global topological feature extraction techniques,we achieved effective dimensionality reduction and successfully identified the dominant reaction pathway within theα-RDX thermal decomposition network.The computational results not only validate the well-established initial reaction mechanism dominated by N-NO2 homolytic bond cleavage,but also provide unprecedented visualization ofα-RDX framework ring-opening dynamics and subsequent radical chain propagation networks.展开更多
Background: Mortality outcomes in trials of low-dose computed tomography(CT) screening for lung cancer are inconsistent. This study aimed to evaluate whether CT screening in urban areas of China could reduce lung canc...Background: Mortality outcomes in trials of low-dose computed tomography(CT) screening for lung cancer are inconsistent. This study aimed to evaluate whether CT screening in urban areas of China could reduce lung cancer mortality and to investigate the factors that associate with the screening effect.Methods: A decision tree model with three scenarios(low-dose CT screening, chest X-ray screening, and no screening) was developed to compare screening results in a simulated Chinese urban cohort(100,000 smokers aged45-80 years). Data of participant characteristics were obtained from national registries and epidemiological surveys for estimating lung cancer prevalence. The selection of other tree variables such as sensitivities and specificities of low-dose CT and chest X-ray screening were based on literature research. Differences in lung cancer mortality(primary outcome), false diagnoses, and deaths due to false diagnosis were calculated. Sensitivity analyses were performed to identify the factors that associate with the screening results and to ascertain worst and optimal screening effects considering possible ranges of the variables.Results: Among the 100,000 subjects, there were 448,541, and 591 lung cancer deaths in the low-dose CT, chest X-ray, and no screening scenarios, respectively(17.2% reduction in low-dose CT screening over chest X-ray screening and 24.2% over no screening). The costs of the two screening scenarios were 9387 and 2497 false diagnoses and 7and 2 deaths due to false diagnosis among the 100,000 persons, respectively. The factors that most influenced death reduction with low-dose CT screening over no screening were lung cancer prevalence in the screened cohort, lowdose CT sensitivity, and proportion of early-stage cancers among low-dose CT detected lung cancers. Considering all possibilities, reduction in deaths(relative numbers) with low-dose CT screening in the worst and optimal cases were16(5.4%) and 288(40.2%) over no screening, respectively.Conclusions: In terms of mortality outcomes, our findings favor conducting low-dose CT screening in urban China.However, approaches to reducing false diagnoses and optimizing important screening conditions such as enrollment criteria for screening are highly needed.展开更多
Normally, cellular responses to modified siRNAs or new siRNA delivery systems have been studied in group cell behavior by PCR, western blotting and fluorescence microscopy. In this study, we present a novel high-conte...Normally, cellular responses to modified siRNAs or new siRNA delivery systems have been studied in group cell behavior by PCR, western blotting and fluorescence microscopy. In this study, we present a novel high-content screening （HCS） strategy to evaluate a novel delivery system （named CLD） of siRNA therapeutics, with which both the content of intracellular siRNAs and changes in protein expressing levels have been quantified in group cells and cellular population. We also observed that with the better cell uptake, CLD provided siRNA therapeutics （siBraf） better antitumor capability. This novel strategy was proved to be with efficiency, accuracy and high competency to adherent cell lines, thus making siRNA research more simplified.展开更多
AIM:To estimate the cost-benefit of endoscopic screening strategies of esophageal cancer(EC)in high-risk areas of China. METHODS:Markov model-based analyses were conducted to compare the net present values(NPVs)and th...AIM:To estimate the cost-benefit of endoscopic screening strategies of esophageal cancer(EC)in high-risk areas of China. METHODS:Markov model-based analyses were conducted to compare the net present values(NPVs)and the benefit-cost ratios(BCRs)of 12 EC endoscopic screening strategies.Strategies varied according to the targeted screening age,screening frequencies,and follow-up intervals.Model parameters were collected from population-based studies in China,published literatures,and surveillance data. RESULTS:Compared with non-screening outcomes,all strategies with hypothetical 100 000 subjects saved life years.Among five dominant strategies determined by the incremental cost-effectiveness analysis,screening once at age 50 years incurred the lowest NPV(international dollar-I$55 million)and BCR(2.52).Screening six times between 40-70 years at a 5-year interval[i.e., six times(40)f-strategy]yielded the highest NPV(I$99 million)and BCR(3.06).Compared with six times(40)fstrategy,screening thrice between 40-70 years at a 10-year interval resulted in relatively lower NPV,but the same BCR. CONCLUSION:EC endoscopic screening is cost-beneficial in high-risk areas of China.Policy-makers should consider the cost-benefit,population acceptance,and local economic status when choosing suitable screening strategies.展开更多
AIM: To assess the cost-effectiveness of two populationbased hepatocellular carcinoma(HCC) screening programs, two-stage biomarker-ultrasound method and mass screening using abdominal ultrasonography(AUS).METHODS: In ...AIM: To assess the cost-effectiveness of two populationbased hepatocellular carcinoma(HCC) screening programs, two-stage biomarker-ultrasound method and mass screening using abdominal ultrasonography(AUS).METHODS: In this study, we applied a Markov decision model with a societal perspective and a lifetime horizon for the general population-based cohorts in an area with high HCC incidence, such as Taiwan. The accuracy of biomarkers and ultrasonography was estimated from published meta-analyses. The costs of surveillance, diagnosis, and treatment were based on a combination of published literature, Medicare payments, and medical expenditure at the National Taiwan University Hospital. The main outcome measure was cost per lifeyear gained with a 3% annual discount rate. RESULTS: The results show that the mass screening using AUS was associated with an incremental costeffectiveness ratio of USD39825 per life-year gained, whereas two-stage screening was associated with an incremental cost-effectiveness ratio of USD49733 per life-year gained, as compared with no screening. Screening programs with an initial screening age of 50 years old and biennial screening interval were the most cost-effective. These findings were sensitive to the costs of screening tools and the specificity of biomarker screening.CONCLUSION: Mass screening using AUS is more cost effective than two-stage biomarker-ultrasound screening. The most optimal strategy is an initial screening age at 50 years old with a 2-year inter-screening interval.展开更多
Elucidating the active components of traditional Chinese medicine(TCM)is essential for understanding the mechanisms of TCM and promote its rational use as well as TCM-derived drug development.Recent studies have shown...Elucidating the active components of traditional Chinese medicine(TCM)is essential for understanding the mechanisms of TCM and promote its rational use as well as TCM-derived drug development.Recent studies have shown that surface plasmon resonance(SPR)technology is promising in this field.In the present study,we propose an SPR-based integrated strategy to screen and analyze the major active components of TCM.We used Radix Paeoniae Alba(RPA)as an example to identify the compounds that can account for its anti-inflammatory mechanism via tumor necrosis factor receptor type 1(TNF-R1).First,RPA extraction was analyzed using an SPR-based screening system,and the potential active ingredients were collected,enriched,and identified as paeoniflorin and paeonol.Next,the affinity constants of paeoniflorin and paeonol were determined as 4.9 and 11.8 mM,respectively.Then,SPR-based competition assays and molecular docking were performed to show that the two compounds could compete with tumor necrosis factor-a(TNF-a)while binding to the subdomain 1 site of TNF-R1.Finally,in biological assays,the two compounds suppressed cytotoxicity and apoptosis induced by TNF-a in the L929 cell line.These findings prove that SPR technology is a useful tool for determining the active ingredients of TCM at the molecular level and can be used in various aspects of drug development.The SPR-based integrated strategy is reliable and feasible in TCM studies and will shed light on the elucidation of the pharmacological mechanism of TCM and facilitate its modernization.展开更多
Partial least squares discriminant analysis (PLS-DA) with integrated moving-window (MW) waveband screening was applied to the discriminant analysis of liquor brands with near-infrared (NIR) spectroscopy. Luzhou Laojia...Partial least squares discriminant analysis (PLS-DA) with integrated moving-window (MW) waveband screening was applied to the discriminant analysis of liquor brands with near-infrared (NIR) spectroscopy. Luzhou Laojiao, a popular liquor with strong fragrant flavor, was used as the identified liquor brand (160 samples, negative, 52 vol alcoholicity). Liquors of 10 other brands with strong fragrant flavor were used as the interferential brands (200 samples, positive, 52 vol alcoholicity). The Kennard-Stone algorithm was used for the division of modeling samples to achieve uniformity and representativeness. Based on the MW-PLS-DA, a simplified optimal model set with 157 wavebands was further proposed. This set contained five types of wavebands corresponding to the NIR absorption bands of water, ethanol, and other micronutrients (i.e., acids, aldehydes, phenols, and aromatic compounds) in liquor for practical choice. Using five selected simple models with 4775 - 4239, 7804 - 6569, 6264 - 5844, 9435 - 7896, and 12066 - 10373 cm-1, the validation recognition rates were obtained as 99.3% or higher. Results show good prediction performance and low model complexity, and also provided a valuable reference for designing small dedicated instruments. The proposed method is a promising tool for large-scale inspection of liquor food safety.展开更多
Rational nutritional support shall be based on nutritional screening and nutritional assessment. This study is aimed to explore nutritional risk screening and its influencing factors of hospitalized patients in centra...Rational nutritional support shall be based on nutritional screening and nutritional assessment. This study is aimed to explore nutritional risk screening and its influencing factors of hospitalized patients in central urban area. It is helpful for the early detection of problems in nutritional supports, nutrition management and the implementation of intervention measures, which will contribute a lot to improving the patient＇s poor clinical outcome. A total of three tertiary medical institutions were enrolled in this study. From October 2015 to June 2016, 1202 hospitalized patients aged ≥18 years were enrolled in Nutrition Risk Screening 2002（NRS2002） for nutritional risk screening, including 8 cases who refused to participate, 5 cases of same-day surgery and 5 cases of coma. A single-factor chi-square test was performed on 312 patients with nutritional risk and 872 hospitalized patients without nutritional risk. Logistic regression analysis was performed with univariate analysis（P〈0.05）, to investigate the incidence of nutritional risk and influencing factors. The incidence of nutritional risk was 26.35% in the inpatients, 25.90% in male and 26.84% in female, respectively. The single-factor analysis showed that the age ≥60, sleeping disorder, fasting, intraoperative bleeding, the surgery in recent month, digestive diseases, metabolic diseases and endocrine system diseases had significant effects on nutritional risk（P〈0.05）. Having considered the above-mentioned factors as independent variables and nutritional risk（Y=1, N=0） as dependent variable, logistic regression analysis revealed that the age ≥60, fasting, sleeping disorders, the surgery in recent month and digestive diseases are hazardous factors for nutritional risk. Nutritional risk exists in hospitalized patients in central urban areas. Nutritional risk screening should be conducted for inpatients. Nutritional intervention programs should be formulated in consideration of those influencing factors, which enable to reduce the nutritional risk and to promote the rehabilitation of inpatients.展开更多
Hand,foot,and mouth disease(HFMD)is a common pediatric illness mainly caused by enteroviruses,which are important human pathogens.Currently,there are no available antiviral agents for the therapy of enterovirus infect...Hand,foot,and mouth disease(HFMD)is a common pediatric illness mainly caused by enteroviruses,which are important human pathogens.Currently,there are no available antiviral agents for the therapy of enterovirus infection.In this study,an excellent high-content antiviral screening system utilizing the EV-A71-eGFP reporter virus was developed.Using this screening system,we screened a drug library containing 1042 natural compounds to identify potential EV-A71 inhibitors.Fangchinoline(FAN),a bis-benzylisoquinoline alkaloid,exhibits potential inhibitory effects against various enteroviruses that cause HFMD,such as EV-A71,CV-A10,CV-B3 and CV-A16.Further investigations revealed that FAN targets the early stage of the enterovirus life cycle.Through the selection of FAN-resistant EV-A71 viruses,we demonstrated that the VP1 protein could be a potential target of FAN,as two mutations in VP1(E145G and V258I)resulted in viral resistance to FAN.Our research suggests that FAN is an efficient inhibitor of EV-A71 and has the potential to be a broad-spectrum antiviral drug against human enteroviruses.展开更多
We applied near-infrared(NIR)spectroscopy with chemometrics for the rapid and reagent-fee analysis of serum urea nitrogen(SUN).The modeling is based on the average effect of multiple sample partitions to achieve param...We applied near-infrared(NIR)spectroscopy with chemometrics for the rapid and reagent-fee analysis of serum urea nitrogen(SUN).The modeling is based on the average effect of multiple sample partitions to achieve parameter selection with stability.A multiparameter optimization platform with Norris derivative filter-partial least squares(Norris-PLS)was developed to select the most suitable mode(d=2,s=33,g=15).Using equidistant combination PLS(EC-PLS)with four parameters(initial wavelength I,number of wavelengths N,number of wavelength gaps G and latent variables LV),we performed wavelength screening after eliminating high-absorption wavebands.The optimal EC-PLS parameters were I=1228 nm,N=26,G=16 and LV=12.The root-mean square error(SEP),correlation coefficient(R_(p))for prediction and ratio of performance-to-deviation(RPD)for validation were 1.03 mmol L^(-1),0.992 and 7.6,respectively.We proposed the wavelength step-by-step phase-out PLS(WSP-PLS)to remove redun-dant wavelengths in the top 100 EC-PLS models with improved prediction performance.The combination of 19 wavelengths was identifed as the optimal model for SUN.The SEP,Rp and RPD in validation were 1.01 mmol L^(-1),0.992 and 7.7,respectively.The prediction effect and wavelength complexity were better than those of EC-PIS.Our results showed that NIR spectroscopy combined with the EC-PLS and WSP-PLS methods enabled the high-precision analysis ofSUN.WSP-PLS is a secondary optimization method that can further optimize any wavelength moc odel obtained through other continuous or discrete strategies to establish a simple and better model.展开更多
Parkinson＇s disease （PD） is a typical degenerative disease, which is characterized by the most obvious symptoms of movement dysfunction, including shaking, rigidity, slowness of movement and difficulty in walking a...Parkinson＇s disease （PD） is a typical degenerative disease, which is characterized by the most obvious symptoms of movement dysfunction, including shaking, rigidity, slowness of movement and difficulty in walking and gait. This disease can not be clearly identified through laboratory tests at present, thus application of high-throughput technique in studying the expression profiles of PD helps to find the genetic markers for its early diagnosis. Studies on expression profiles of neurodegenerative diseases have revealed the novel genes and pathways involved in the progress of illness. In this study, the expression profiles of PD in blood were compared, showing that 181 differentially expressed genes （DEG） exhibit a similar expression trend both in patients and in normal controls.展开更多
High-content screening(HCS)technology combines automated high-speed imaging hardware and single-cell quantitative analysis.It can greatly accelerate data acquisition in cellular fluorescence imaging and is a powerful ...High-content screening(HCS)technology combines automated high-speed imaging hardware and single-cell quantitative analysis.It can greatly accelerate data acquisition in cellular fluorescence imaging and is a powerful research technique in traditional Chinese medicine(TCM).An increasing number of laboratories and platforms,including TCM laboratories,have begun utilizing HCS systems.However,this technology is still in its infancy in TCM research and there is a lack of sufficient experience with the associated concepts,instrument configurations,and analysis methods.To improve the understanding of HCS among researchers in the field of TCM,this paper summarizes the concept of HCS,software and hardware configuration,the overall research process,as well as common problems and related solutions of HCS in TCM research based on our team’s previous research experience,providing several research examples and an outlook on future perspectives,aiming to provide a technical guide for HCS in TCM research.展开更多
Correlation analysis between the hematological parameters mean corpuscular hemoglobin (MCH) and mean corpuscular volume (MCV) for thalassemia screening in large population was discussed. A total of 4920 peripheral blo...Correlation analysis between the hematological parameters mean corpuscular hemoglobin (MCH) and mean corpuscular volume (MCV) for thalassemia screening in large population was discussed. A total of 4920 peripheral blood samples of reproductive age persons were collected from Guangdong province of China. The hematological parameters MCH and MCV values of samples were first measured, and then the DNA analyses for thalassemia were conducted. All samples were composed by 4463 non-thalassemia and 457 thalassemia, and among 457 thalassemia samples, 311 were α-thalassemia, 133 were β-thalassemia, and 13 were α & β-thalassemia. In accordance with non-thalassemia, thalassemia, α-thalassemia, β-thalassemia, α & β-thalassemia and the entire group itself, a total of six sample groups were divided. The corresponding correlation coefficients between the measured MCH and MCV values for the six sample groups were 0.880, 0.968, 0.966, 0.962, 0.980 and 0.965 respectively. For the thalassemia carriers, highly significant correlation between MCH and MCV were observed. The fitting equations between MCH and MCV values were also obtained. The results indicated that the feasibility for thalassemia screening using MCV or MCH independently as parameter, and provided suitable strategy to select parameters and models for thalassemia screening in large population.展开更多
To screen out the rapeseed(Brassica napus) combinations that are suitable for the production of both oilseed and vegetable, we carried out a field experiment for 11 new combinations(hybrids) of rapeseed and then perfo...To screen out the rapeseed(Brassica napus) combinations that are suitable for the production of both oilseed and vegetable, we carried out a field experiment for 11 new combinations(hybrids) of rapeseed and then performed grey relation analysis and cluster analysis on 12 traits including the yield and quality of young stem,seed yield, and several agronomic traits after harvesting of young stem. The results showed that A11, A7, and A4 had higher main stalk yield than other combinations.The young stem/leaf ratios of A11, A5, A7, A4, A3, and A1 were in line with the quality requirements for young stem commodity. The soluble sugar content of A2,A8, and A10 was higher than that of CK(Fengyou 737), and the seed yields of A4,A3, A2, A1, A5, and A6 were higher than that of CK. The 11 rapeseed combinations were classified into 3 grades by grey relation analysis and cluster analysis. Two combinations, A4(Y20A×95C4R) and A11(3194A×09-5R), showed the weighted relation degrees higher than 0.95, which were clustered into grade I by cluster analysis. They had good agronomic traits and good performance as both oilseed and vegetable. A8, A5, A3, A7, A2, A10, A6, and A1 were clustered into grade Ⅱ and A9 into grade Ⅲ. In this study, the oilseed and vegetable dual-purpose rapeseed combinations were screened out based on grey relation analysis and cluster analysis,which can provide reference for the breeding of oilseed and vegetable dual-purpose rapeseed combinations.展开更多
Blood transfusion is a clinical critical patients and the prevention and treatment of chronic diseases, can save countless peoples life safety, but because everyones blood composition is different, has a high complexi...Blood transfusion is a clinical critical patients and the prevention and treatment of chronic diseases, can save countless peoples life safety, but because everyones blood composition is different, has a high complexity, and the patients physical quality is also quite different, adverse reactions may occur in blood transfusion. If adverse reactions occur during blood transfusion, it will seriously affect the life safety of the patient, in order to reduce or prevent the occurrence of delayed hemolytic blood transfusion phenomenon. The study mainly analyzes the safety problems during the blood transfusion process, and explores the value of irregular antibody screening before blood transfusion in preventing clinical blood transfusion safety. Retroanalysis of 100 blood transfusion patients in a grade A hospital from March 2019 to December 2020, and summarize the impact of irregular antibody screening before transfusion on transfusion adverse reactions. As a result, in the retrospective study of antibody screening, it was obviously found that the adverse reactions of irregular antibody screening were 0.458 times that of no irregular antibody screening, so it can be seen that the probability of adverse reactions in blood transfusion could be greatly reduced after receiving irregular antibody screening.展开更多
Phytochemical components have been reported for various plants but very little information on Psorospermum febrifugum(SPACH).The presence of biocidal activity makes the spach of potential interest for the control of m...Phytochemical components have been reported for various plants but very little information on Psorospermum febrifugum(SPACH).The presence of biocidal activity makes the spach of potential interest for the control of micro-organisms.Methanolic extract of the leaves of spach shows the various constituents(alkaloids,flavonoids,terpenoids,tannins,phenols,and steroids).Further investigation revealed phytoconstituents of methanolic leaf extract using gas chromatography-spectrophotometric techniques(GC-MS).Result of GC-MS analysis revealed the presence of eight(8)botanical pesticides with valuable biological activities.The GC-MS results revealed that eight(8)biocidal activities were present in spach namely:1,2,3,4-tetrachloronaphtalene,Permetrin-a,permetrin-b,cyfluthrin-b,cypermethrin-a,cypermethrin-c,and flumethrin-b.The result clearly shows that Psorospermum febrifugum hold phytocomponents species of botanical interest that could still be exploited.展开更多
A feasible method to improve the reliability and processing efficiency of large vibrating screen via the application of an elastic screen surface with multiple attached substructures （ESSMAS） was proposed. In the ES...A feasible method to improve the reliability and processing efficiency of large vibrating screen via the application of an elastic screen surface with multiple attached substructures （ESSMAS） was proposed. In the ESSMAS, every screen rod, with ends embedded into elastomer, is coupled to the main screen structure in a relatively flexible manner. The theoretical analysis was conducted, which consists of establishing dynamic model promoted from the fuzzy structure theory as well as calculating for the equivalent stiffness of each attached structure. According to the numerical simulation using the NEWMARK-fl integration method, this assembling pattern significantly leads to the screen surface/rod having larger vibration intensity than that of the corresponding position on screen structure, which specifically, with an averaged acceleration amplitude increasing ratio of 11.37% in theoretical analysis and 20.27% in experimental test. The experimental results, within a tolerant error, also confirm the established model and demonstrate the feasibility of ESSMAS.展开更多
A feasible method was proposed to improve the vibration intensity of screen surface via application of a new type elastic screen surface with multi degree of freedom(NTESSMDF). In the NTESSMDF, the primary robs were c...A feasible method was proposed to improve the vibration intensity of screen surface via application of a new type elastic screen surface with multi degree of freedom(NTESSMDF). In the NTESSMDF, the primary robs were coupled to the main screen structure with ends embedded into the elastomers, and the secondary robs were attached to adjacent two primary robs with elastic bands. The dynamic model of vibrating screen with NTESSMDF was established based on Lagrange's equation and the equivalent stiffnesses of the elastomer and elastic band were calculated. According to numerical simulation using the 4th order Runge-Kutta method, the vibration intensity of screen surface can be enhanced substantially with an averaged acceleration amplitude increasing ratio of 72.36%. The primary robs and secondary robs vibrate inversely in steady state, which would result in the friability of materials and avoid stoppage. The experimental results validate the dynamic characteristics with acceleration amplitude rising by62.93% on average, which demonstrates the feasibility of NTESSMDF.展开更多
A large model of the screen was mounted in the laboratory for studying its modal performance. The model is suspended with steel ropes. Modal test was carried out with artificially exciting by 500 g impacting hammer an...A large model of the screen was mounted in the laboratory for studying its modal performance. The model is suspended with steel ropes. Modal test was carried out with artificially exciting by 500 g impacting hammer and 100 kg exciting force shaker respectively. Synthesis and correction of the modal parameters are obtained from both testing methods. Design faults of vibrating screen were determined based on the analy-sis and dynamic correction of structure approaches about the screen was put forward finally.展开更多
基金support from the National Natural Science Foundation of China(Grant No.22275018).
文摘The combustion and detonation processes of energetic materials exhibit remarkable complexity and ultra-fast transient characteristics.While reactive molecular dynamics has been extensively employed to investigate the reaction dynamics of energetic materials,its utility is often constrained to capturing only fundamental reaction events and species information,thereby limiting mechanistic investigations of complex reaction pathways.To elucidate the topological features of energetic material reaction networks and identify critical reaction pathways with high fidelity,this study presents ReacNetwork-an advanced large-scale reaction network analysis methodology that synergistically integrates complex network theory with molecular simulation techniques.Specifically,we have developed a multi-dimensional feature screening protocol based on node centrality metrics and K-shell decomposition algorithms.Takingα-Hexahydro-1,3,5-trinitro-1,3,5-triazine(α-RDX)as the subject,we successfully constructed a comprehensive high-temperature thermal decomposition reaction network consisting of 1,134 distinct chemical species and 3,626 elementary reactions.Through systematic application of community detection algorithms and global topological feature extraction techniques,we achieved effective dimensionality reduction and successfully identified the dominant reaction pathway within theα-RDX thermal decomposition network.The computational results not only validate the well-established initial reaction mechanism dominated by N-NO2 homolytic bond cleavage,but also provide unprecedented visualization ofα-RDX framework ring-opening dynamics and subsequent radical chain propagation networks.
基金supported by Peking Union Medical College Youth Fund and the Fundamental Research Funds for the Central Universities(No.2017310049)
文摘Background: Mortality outcomes in trials of low-dose computed tomography(CT) screening for lung cancer are inconsistent. This study aimed to evaluate whether CT screening in urban areas of China could reduce lung cancer mortality and to investigate the factors that associate with the screening effect.Methods: A decision tree model with three scenarios(low-dose CT screening, chest X-ray screening, and no screening) was developed to compare screening results in a simulated Chinese urban cohort(100,000 smokers aged45-80 years). Data of participant characteristics were obtained from national registries and epidemiological surveys for estimating lung cancer prevalence. The selection of other tree variables such as sensitivities and specificities of low-dose CT and chest X-ray screening were based on literature research. Differences in lung cancer mortality(primary outcome), false diagnoses, and deaths due to false diagnosis were calculated. Sensitivity analyses were performed to identify the factors that associate with the screening results and to ascertain worst and optimal screening effects considering possible ranges of the variables.Results: Among the 100,000 subjects, there were 448,541, and 591 lung cancer deaths in the low-dose CT, chest X-ray, and no screening scenarios, respectively(17.2% reduction in low-dose CT screening over chest X-ray screening and 24.2% over no screening). The costs of the two screening scenarios were 9387 and 2497 false diagnoses and 7and 2 deaths due to false diagnosis among the 100,000 persons, respectively. The factors that most influenced death reduction with low-dose CT screening over no screening were lung cancer prevalence in the screened cohort, lowdose CT sensitivity, and proportion of early-stage cancers among low-dose CT detected lung cancers. Considering all possibilities, reduction in deaths(relative numbers) with low-dose CT screening in the worst and optimal cases were16(5.4%) and 288(40.2%) over no screening, respectively.Conclusions: In terms of mortality outcomes, our findings favor conducting low-dose CT screening in urban China.However, approaches to reducing false diagnoses and optimizing important screening conditions such as enrollment criteria for screening are highly needed.
基金Ministry of Science and Technology of China(Grant No.2012CB720604)NSFC(Grant No.20932001)
文摘Normally, cellular responses to modified siRNAs or new siRNA delivery systems have been studied in group cell behavior by PCR, western blotting and fluorescence microscopy. In this study, we present a novel high-content screening （HCS） strategy to evaluate a novel delivery system （named CLD） of siRNA therapeutics, with which both the content of intracellular siRNAs and changes in protein expressing levels have been quantified in group cells and cellular population. We also observed that with the better cell uptake, CLD provided siRNA therapeutics （siBraf） better antitumor capability. This novel strategy was proved to be with efficiency, accuracy and high competency to adherent cell lines, thus making siRNA research more simplified.
基金Supported by The National Science and Technology Pillar Program of the 11th National Five-Year Plan of China,No. 2006BAI02A15
文摘AIM:To estimate the cost-benefit of endoscopic screening strategies of esophageal cancer(EC)in high-risk areas of China. METHODS:Markov model-based analyses were conducted to compare the net present values(NPVs)and the benefit-cost ratios(BCRs)of 12 EC endoscopic screening strategies.Strategies varied according to the targeted screening age,screening frequencies,and follow-up intervals.Model parameters were collected from population-based studies in China,published literatures,and surveillance data. RESULTS:Compared with non-screening outcomes,all strategies with hypothetical 100 000 subjects saved life years.Among five dominant strategies determined by the incremental cost-effectiveness analysis,screening once at age 50 years incurred the lowest NPV(international dollar-I$55 million)and BCR(2.52).Screening six times between 40-70 years at a 5-year interval[i.e., six times(40)f-strategy]yielded the highest NPV(I$99 million)and BCR(3.06).Compared with six times(40)fstrategy,screening thrice between 40-70 years at a 10-year interval resulted in relatively lower NPV,but the same BCR. CONCLUSION:EC endoscopic screening is cost-beneficial in high-risk areas of China.Policy-makers should consider the cost-benefit,population acceptance,and local economic status when choosing suitable screening strategies.
基金Supported by Kaohsiung Municipal Min-Seng Hospital(KMSH 9702)
文摘AIM: To assess the cost-effectiveness of two populationbased hepatocellular carcinoma(HCC) screening programs, two-stage biomarker-ultrasound method and mass screening using abdominal ultrasonography(AUS).METHODS: In this study, we applied a Markov decision model with a societal perspective and a lifetime horizon for the general population-based cohorts in an area with high HCC incidence, such as Taiwan. The accuracy of biomarkers and ultrasonography was estimated from published meta-analyses. The costs of surveillance, diagnosis, and treatment were based on a combination of published literature, Medicare payments, and medical expenditure at the National Taiwan University Hospital. The main outcome measure was cost per lifeyear gained with a 3% annual discount rate. RESULTS: The results show that the mass screening using AUS was associated with an incremental costeffectiveness ratio of USD39825 per life-year gained, whereas two-stage screening was associated with an incremental cost-effectiveness ratio of USD49733 per life-year gained, as compared with no screening. Screening programs with an initial screening age of 50 years old and biennial screening interval were the most cost-effective. These findings were sensitive to the costs of screening tools and the specificity of biomarker screening.CONCLUSION: Mass screening using AUS is more cost effective than two-stage biomarker-ultrasound screening. The most optimal strategy is an initial screening age at 50 years old with a 2-year inter-screening interval.
基金supported by grants from the National Natural Science Foundation of China(Grant Nos.:82003711 and 81703526)the Shanghai Sailing Program(Grant No.:19YF1459400).
文摘Elucidating the active components of traditional Chinese medicine(TCM)is essential for understanding the mechanisms of TCM and promote its rational use as well as TCM-derived drug development.Recent studies have shown that surface plasmon resonance(SPR)technology is promising in this field.In the present study,we propose an SPR-based integrated strategy to screen and analyze the major active components of TCM.We used Radix Paeoniae Alba(RPA)as an example to identify the compounds that can account for its anti-inflammatory mechanism via tumor necrosis factor receptor type 1(TNF-R1).First,RPA extraction was analyzed using an SPR-based screening system,and the potential active ingredients were collected,enriched,and identified as paeoniflorin and paeonol.Next,the affinity constants of paeoniflorin and paeonol were determined as 4.9 and 11.8 mM,respectively.Then,SPR-based competition assays and molecular docking were performed to show that the two compounds could compete with tumor necrosis factor-a(TNF-a)while binding to the subdomain 1 site of TNF-R1.Finally,in biological assays,the two compounds suppressed cytotoxicity and apoptosis induced by TNF-a in the L929 cell line.These findings prove that SPR technology is a useful tool for determining the active ingredients of TCM at the molecular level and can be used in various aspects of drug development.The SPR-based integrated strategy is reliable and feasible in TCM studies and will shed light on the elucidation of the pharmacological mechanism of TCM and facilitate its modernization.
文摘Partial least squares discriminant analysis (PLS-DA) with integrated moving-window (MW) waveband screening was applied to the discriminant analysis of liquor brands with near-infrared (NIR) spectroscopy. Luzhou Laojiao, a popular liquor with strong fragrant flavor, was used as the identified liquor brand (160 samples, negative, 52 vol alcoholicity). Liquors of 10 other brands with strong fragrant flavor were used as the interferential brands (200 samples, positive, 52 vol alcoholicity). The Kennard-Stone algorithm was used for the division of modeling samples to achieve uniformity and representativeness. Based on the MW-PLS-DA, a simplified optimal model set with 157 wavebands was further proposed. This set contained five types of wavebands corresponding to the NIR absorption bands of water, ethanol, and other micronutrients (i.e., acids, aldehydes, phenols, and aromatic compounds) in liquor for practical choice. Using five selected simple models with 4775 - 4239, 7804 - 6569, 6264 - 5844, 9435 - 7896, and 12066 - 10373 cm-1, the validation recognition rates were obtained as 99.3% or higher. Results show good prediction performance and low model complexity, and also provided a valuable reference for designing small dedicated instruments. The proposed method is a promising tool for large-scale inspection of liquor food safety.
基金supported by Soft Science Application Program of Wuhan Scientific and Technological Bureau of China(No.2016040306010211)
文摘Rational nutritional support shall be based on nutritional screening and nutritional assessment. This study is aimed to explore nutritional risk screening and its influencing factors of hospitalized patients in central urban area. It is helpful for the early detection of problems in nutritional supports, nutrition management and the implementation of intervention measures, which will contribute a lot to improving the patient＇s poor clinical outcome. A total of three tertiary medical institutions were enrolled in this study. From October 2015 to June 2016, 1202 hospitalized patients aged ≥18 years were enrolled in Nutrition Risk Screening 2002（NRS2002） for nutritional risk screening, including 8 cases who refused to participate, 5 cases of same-day surgery and 5 cases of coma. A single-factor chi-square test was performed on 312 patients with nutritional risk and 872 hospitalized patients without nutritional risk. Logistic regression analysis was performed with univariate analysis（P〈0.05）, to investigate the incidence of nutritional risk and influencing factors. The incidence of nutritional risk was 26.35% in the inpatients, 25.90% in male and 26.84% in female, respectively. The single-factor analysis showed that the age ≥60, sleeping disorder, fasting, intraoperative bleeding, the surgery in recent month, digestive diseases, metabolic diseases and endocrine system diseases had significant effects on nutritional risk（P〈0.05）. Having considered the above-mentioned factors as independent variables and nutritional risk（Y=1, N=0） as dependent variable, logistic regression analysis revealed that the age ≥60, fasting, sleeping disorders, the surgery in recent month and digestive diseases are hazardous factors for nutritional risk. Nutritional risk exists in hospitalized patients in central urban areas. Nutritional risk screening should be conducted for inpatients. Nutritional intervention programs should be formulated in consideration of those influencing factors, which enable to reduce the nutritional risk and to promote the rehabilitation of inpatients.
基金funded by Guangzhou Municipal Science and Technology Project(202102020241)the National Natural Science Foundation of China(32100110 and 32300132)the National Key Research and Development Program of China(2021YFC2701800,2021YFC2701801).
文摘Hand,foot,and mouth disease(HFMD)is a common pediatric illness mainly caused by enteroviruses,which are important human pathogens.Currently,there are no available antiviral agents for the therapy of enterovirus infection.In this study,an excellent high-content antiviral screening system utilizing the EV-A71-eGFP reporter virus was developed.Using this screening system,we screened a drug library containing 1042 natural compounds to identify potential EV-A71 inhibitors.Fangchinoline(FAN),a bis-benzylisoquinoline alkaloid,exhibits potential inhibitory effects against various enteroviruses that cause HFMD,such as EV-A71,CV-A10,CV-B3 and CV-A16.Further investigations revealed that FAN targets the early stage of the enterovirus life cycle.Through the selection of FAN-resistant EV-A71 viruses,we demonstrated that the VP1 protein could be a potential target of FAN,as two mutations in VP1(E145G and V258I)resulted in viral resistance to FAN.Our research suggests that FAN is an efficient inhibitor of EV-A71 and has the potential to be a broad-spectrum antiviral drug against human enteroviruses.
基金supported by the Science and Technology Project of Guangdong Province of China(Nos.2014A020213016,2014A020212445)the University-enterprise Joint Research Project"Intelligent detection network technology joint research centre"(No.40115031).
文摘We applied near-infrared(NIR)spectroscopy with chemometrics for the rapid and reagent-fee analysis of serum urea nitrogen(SUN).The modeling is based on the average effect of multiple sample partitions to achieve parameter selection with stability.A multiparameter optimization platform with Norris derivative filter-partial least squares(Norris-PLS)was developed to select the most suitable mode(d=2,s=33,g=15).Using equidistant combination PLS(EC-PLS)with four parameters(initial wavelength I,number of wavelengths N,number of wavelength gaps G and latent variables LV),we performed wavelength screening after eliminating high-absorption wavebands.The optimal EC-PLS parameters were I=1228 nm,N=26,G=16 and LV=12.The root-mean square error(SEP),correlation coefficient(R_(p))for prediction and ratio of performance-to-deviation(RPD)for validation were 1.03 mmol L^(-1),0.992 and 7.6,respectively.We proposed the wavelength step-by-step phase-out PLS(WSP-PLS)to remove redun-dant wavelengths in the top 100 EC-PLS models with improved prediction performance.The combination of 19 wavelengths was identifed as the optimal model for SUN.The SEP,Rp and RPD in validation were 1.01 mmol L^(-1),0.992 and 7.7,respectively.The prediction effect and wavelength complexity were better than those of EC-PIS.Our results showed that NIR spectroscopy combined with the EC-PLS and WSP-PLS methods enabled the high-precision analysis ofSUN.WSP-PLS is a secondary optimization method that can further optimize any wavelength moc odel obtained through other continuous or discrete strategies to establish a simple and better model.
基金supported by the National Natural Science Foundation of China(81101302,31270185)SKLID Development Grant(2014,SKLID201)
文摘Parkinson＇s disease （PD） is a typical degenerative disease, which is characterized by the most obvious symptoms of movement dysfunction, including shaking, rigidity, slowness of movement and difficulty in walking and gait. This disease can not be clearly identified through laboratory tests at present, thus application of high-throughput technique in studying the expression profiles of PD helps to find the genetic markers for its early diagnosis. Studies on expression profiles of neurodegenerative diseases have revealed the novel genes and pathways involved in the progress of illness. In this study, the expression profiles of PD in blood were compared, showing that 181 differentially expressed genes （DEG） exhibit a similar expression trend both in patients and in normal controls.
基金supported by grants from the Construction Fund of Key Medical Disciplines of Hangzhou(OO20200121,China)“Pioneer”and“Leading Goose”R&D Program of Zhejiang(2023C03004,2024C03143).
文摘High-content screening(HCS)technology combines automated high-speed imaging hardware and single-cell quantitative analysis.It can greatly accelerate data acquisition in cellular fluorescence imaging and is a powerful research technique in traditional Chinese medicine(TCM).An increasing number of laboratories and platforms,including TCM laboratories,have begun utilizing HCS systems.However,this technology is still in its infancy in TCM research and there is a lack of sufficient experience with the associated concepts,instrument configurations,and analysis methods.To improve the understanding of HCS among researchers in the field of TCM,this paper summarizes the concept of HCS,software and hardware configuration,the overall research process,as well as common problems and related solutions of HCS in TCM research based on our team’s previous research experience,providing several research examples and an outlook on future perspectives,aiming to provide a technical guide for HCS in TCM research.
文摘Correlation analysis between the hematological parameters mean corpuscular hemoglobin (MCH) and mean corpuscular volume (MCV) for thalassemia screening in large population was discussed. A total of 4920 peripheral blood samples of reproductive age persons were collected from Guangdong province of China. The hematological parameters MCH and MCV values of samples were first measured, and then the DNA analyses for thalassemia were conducted. All samples were composed by 4463 non-thalassemia and 457 thalassemia, and among 457 thalassemia samples, 311 were α-thalassemia, 133 were β-thalassemia, and 13 were α & β-thalassemia. In accordance with non-thalassemia, thalassemia, α-thalassemia, β-thalassemia, α & β-thalassemia and the entire group itself, a total of six sample groups were divided. The corresponding correlation coefficients between the measured MCH and MCV values for the six sample groups were 0.880, 0.968, 0.966, 0.962, 0.980 and 0.965 respectively. For the thalassemia carriers, highly significant correlation between MCH and MCV were observed. The fitting equations between MCH and MCV values were also obtained. The results indicated that the feasibility for thalassemia screening using MCV or MCH independently as parameter, and provided suitable strategy to select parameters and models for thalassemia screening in large population.
文摘To screen out the rapeseed(Brassica napus) combinations that are suitable for the production of both oilseed and vegetable, we carried out a field experiment for 11 new combinations(hybrids) of rapeseed and then performed grey relation analysis and cluster analysis on 12 traits including the yield and quality of young stem,seed yield, and several agronomic traits after harvesting of young stem. The results showed that A11, A7, and A4 had higher main stalk yield than other combinations.The young stem/leaf ratios of A11, A5, A7, A4, A3, and A1 were in line with the quality requirements for young stem commodity. The soluble sugar content of A2,A8, and A10 was higher than that of CK(Fengyou 737), and the seed yields of A4,A3, A2, A1, A5, and A6 were higher than that of CK. The 11 rapeseed combinations were classified into 3 grades by grey relation analysis and cluster analysis. Two combinations, A4(Y20A×95C4R) and A11(3194A×09-5R), showed the weighted relation degrees higher than 0.95, which were clustered into grade I by cluster analysis. They had good agronomic traits and good performance as both oilseed and vegetable. A8, A5, A3, A7, A2, A10, A6, and A1 were clustered into grade Ⅱ and A9 into grade Ⅲ. In this study, the oilseed and vegetable dual-purpose rapeseed combinations were screened out based on grey relation analysis and cluster analysis,which can provide reference for the breeding of oilseed and vegetable dual-purpose rapeseed combinations.
文摘Blood transfusion is a clinical critical patients and the prevention and treatment of chronic diseases, can save countless peoples life safety, but because everyones blood composition is different, has a high complexity, and the patients physical quality is also quite different, adverse reactions may occur in blood transfusion. If adverse reactions occur during blood transfusion, it will seriously affect the life safety of the patient, in order to reduce or prevent the occurrence of delayed hemolytic blood transfusion phenomenon. The study mainly analyzes the safety problems during the blood transfusion process, and explores the value of irregular antibody screening before blood transfusion in preventing clinical blood transfusion safety. Retroanalysis of 100 blood transfusion patients in a grade A hospital from March 2019 to December 2020, and summarize the impact of irregular antibody screening before transfusion on transfusion adverse reactions. As a result, in the retrospective study of antibody screening, it was obviously found that the adverse reactions of irregular antibody screening were 0.458 times that of no irregular antibody screening, so it can be seen that the probability of adverse reactions in blood transfusion could be greatly reduced after receiving irregular antibody screening.
文摘Phytochemical components have been reported for various plants but very little information on Psorospermum febrifugum(SPACH).The presence of biocidal activity makes the spach of potential interest for the control of micro-organisms.Methanolic extract of the leaves of spach shows the various constituents(alkaloids,flavonoids,terpenoids,tannins,phenols,and steroids).Further investigation revealed phytoconstituents of methanolic leaf extract using gas chromatography-spectrophotometric techniques(GC-MS).Result of GC-MS analysis revealed the presence of eight(8)botanical pesticides with valuable biological activities.The GC-MS results revealed that eight(8)biocidal activities were present in spach namely:1,2,3,4-tetrachloronaphtalene,Permetrin-a,permetrin-b,cyfluthrin-b,cypermethrin-a,cypermethrin-c,and flumethrin-b.The result clearly shows that Psorospermum febrifugum hold phytocomponents species of botanical interest that could still be exploited.
基金Projects(50574091,50774084) supported by the National Natural Science Foundation of China
文摘A feasible method to improve the reliability and processing efficiency of large vibrating screen via the application of an elastic screen surface with multiple attached substructures （ESSMAS） was proposed. In the ESSMAS, every screen rod, with ends embedded into elastomer, is coupled to the main screen structure in a relatively flexible manner. The theoretical analysis was conducted, which consists of establishing dynamic model promoted from the fuzzy structure theory as well as calculating for the equivalent stiffness of each attached structure. According to the numerical simulation using the NEWMARK-fl integration method, this assembling pattern significantly leads to the screen surface/rod having larger vibration intensity than that of the corresponding position on screen structure, which specifically, with an averaged acceleration amplitude increasing ratio of 11.37% in theoretical analysis and 20.27% in experimental test. The experimental results, within a tolerant error, also confirm the established model and demonstrate the feasibility of ESSMAS.
基金Project(51221462)supported by the National Natural Science Foundation of China for Innovative Research GroupProject(20120095110001)supported by the Doctoral Fund of Ministry of Education of China+1 种基金Project supported by the Priority Academic Program Development(PAPD)of Jiangsu Higher Education Institutions,ChinaProject(CXJJ201303)supported by the Innovation Foundation of Xuyi Research and Development Center of Mining Equipment and Materials,China University of Mining and Technology,China
文摘A feasible method was proposed to improve the vibration intensity of screen surface via application of a new type elastic screen surface with multi degree of freedom(NTESSMDF). In the NTESSMDF, the primary robs were coupled to the main screen structure with ends embedded into the elastomers, and the secondary robs were attached to adjacent two primary robs with elastic bands. The dynamic model of vibrating screen with NTESSMDF was established based on Lagrange's equation and the equivalent stiffnesses of the elastomer and elastic band were calculated. According to numerical simulation using the 4th order Runge-Kutta method, the vibration intensity of screen surface can be enhanced substantially with an averaged acceleration amplitude increasing ratio of 72.36%. The primary robs and secondary robs vibrate inversely in steady state, which would result in the friability of materials and avoid stoppage. The experimental results validate the dynamic characteristics with acceleration amplitude rising by62.93% on average, which demonstrates the feasibility of NTESSMDF.
基金Supported by Provincial Natural Science Foundation of Shanxi(20031046)
文摘A large model of the screen was mounted in the laboratory for studying its modal performance. The model is suspended with steel ropes. Modal test was carried out with artificially exciting by 500 g impacting hammer and 100 kg exciting force shaker respectively. Synthesis and correction of the modal parameters are obtained from both testing methods. Design faults of vibrating screen were determined based on the analy-sis and dynamic correction of structure approaches about the screen was put forward finally.
