TDDFT study on the simultaneous sensing mechanism for peroxynitrite and glutathione by a bifunctional fluorescent probe.

Using time-dependent density functional theory (TDDFT) method, the response mechanism of a reported bifunctional fluorescent probe for simultaneous recognition of peroxynitrite and glutathione (Chem. Commun. 2018, 54, 11336) was theoretically studied. Calculated vertical excitation energies based on the ground-state and excited-state geometries were consistent with the corresponding experimental ultraviolet-visible and fluorescence spectra. In the ground state, electron delocalization in the probe was limited because its geometry was restrained by steric hindrance. Frontier molecular orbital analysis has shown that the probe should undergo photoinduced electron transfer (PET) from the benzothiazole moiety to the maleimide moiety after excitation. The nonplanar structure together with PET led to fluorescence quenching of the probe. The probe could be dealkylated by peroxynitrite anion. The resulting intramolecular hydrogen bond increasesd the planarity of the molecule, while also gave rise to an excited-state proton-transfer process. Moreover, the addition reaction between the probe and glutathione inhibited the PET process. These two analytes together contributed to the fluorescence enhancement of the final product. This theoretical sensing mechanism for peroxynitrite and glutathione may potentially be important for the design and enhancement of novel probes.

Theoretical study on the sensing mechanism of a coumarin-based fluorescent probe for biological thiols.

The sensing mechanism of a reported fluorescence probe for cysteine, homocysteine and glutathione (Yin et al., 2018) has been investigated by time-dependent density functional theory. Experimental absorption and emission spectra of the probe before and after thiol addition were reproduced well by theoretical calculations, which validated the rationality of the method. Optimized geometries showed that the probe molecule had distinctly different geometries in its ground and excited states. It corresponded to the photoisomerization process and explained the weak fluorescence of the probe molecule. Moreover, by the potential energy curve scan, photoisomerization was further confirmed to be a spontaneous process with a barrier that barely existed. Frontier orbital analysis indicated that this photoinduced isomerization of the probe molecule derived from the antibonding character for lowest unoccupied molecular orbital at its CC double bond. In contrast, probe-thiol complexes exhibited similar geometries in their ground and excited states, which was responsible for the strong fluorescence of the probe with thiols. Due to distinct excited-processes, the probe can be used to sense thiols by monitoring the fluorescent change.

Long-term outcomes and independent predictors of mortality in patients presenting to emergency departments with acute heart failure in Beijing: a multicenter cohort study with a 5-year follow-up / 中华医学杂志(英文版)

BACKGROUND@#Acute heart failure (AHF) is the most common disease in emergency departments (EDs). However, clinical data exploring the outcomes of patients presenting AHF in EDs are limited, especially the long-term outcomes. The purposes of this study were to describe the long-term outcomes of patients with AHF in the EDs and further analyze their prognostic factors.@*METHODS@#This prospective, multicenter, cohort study consecutively enrolled 3335 patients with AHF who were admitted to EDs of 14 hospitals from Beijing between January 1, 2011 and September 23, 2012. Kaplan-Meier and Cox regression analysis were adopted to evaluate 5-year outcomes and associated predictors.@*RESULTS@#The 5-year mortality and cardiovascular death rates were 55.4% and 49.6%, respectively. The median overall survival was 34 months. Independent predictors of 5-year mortality were patient age (hazard ratio [HR]: 1.027, 95 confidence interval [CI]: 1.023-1.030), body mass index (BMI) (HR: 0.971, 95% CI: 0.958-0.983), fatigue (HR: 1.127, 95% CI: 1.009-1.258), ascites (HR: 1.190, 95% CI: 1.057-1.340), hepatic jugular reflux (HR: 1.339, 95% CI: 1.140-1.572), New York Heart Association (NYHA) class III to IV (HR: 1.511, 95% CI: 1.291-1.769), heart rate (HR: 1.003, 95% CI: 1.001-1.005), diastolic blood pressure (DBP) (HR: 0.996, 95% CI: 0.993-0.999), blood urea nitrogen (BUN) (HR: 1.014, 95% CI: 1.008-1.020), B-type natriuretic peptide (BNP)/N-terminal pro-B-type natriuretic peptide (NT-proBNP) level in the third (HR: 1.426, 95% CI: 1.220-1.668) or fourth quartile (HR: 1.437, 95% CI: 1.223-1.690), serum sodium (HR: 0.980, 95% CI: 0.972-0.988), serum albumin (HR: 0.981, 95% CI: 0.971-0.992), ischemic heart diseases (HR: 1.195, 95% CI: 1.073-1.331), primary cardiomyopathy (HR: 1.382, 95% CI: 1.183-1.614), diabetes (HR: 1.118, 95% CI: 1.010-1.237), stroke (HR: 1.252, 95% CI: 1.121-1.397), and the use of diuretics (HR: 0.714, 95% CI: 0.626-0.814), β-blockers (HR: 0.673, 95% CI: 0.588-0.769), angiotensin-converting enzyme inhibitors (ACEIs) (HR: 0.714, 95% CI: 0.604-0.845), angiotensin-II receptor blockers (ARBs) (HR: 0.790, 95% CI: 0.646-0.965), spironolactone (HR: 0.814, 95% CI: 0.663-0.999), calcium antagonists (HR: 0.624, 95% CI: 0.531-0.733), nitrates (HR: 0.715, 95% CI: 0.631-0.811), and digoxin (HR: 0.579, 95% CI: 0.465-0.721).@*CONCLUSIONS@#The results of our study demonstrate poor 5-year outcomes of patients presenting to EDs with AHF. Age, BMI, fatigue, ascites, hepatic jugular reflux, NYHA class III to IV, heart rate, DBP, BUN, BNP/NT-proBNP level in the third or fourth quartile, serum sodium, serum albumin, ischemic heart diseases, primary cardiomyopathy, diabetes, stroke, and the use of diuretics, β-blockers, ACEIs, ARBs, spironolactone, calcium antagonists, nitrates, and digoxin were independently associated with 5-year all-cause mortality.

Effect of Garlic on Soil Environment and Yield of Continuous Cropping and Rotation of Angelica sinensis Under Membrane Cultivation / 中国实验方剂学杂志

Objective:To study the change of soil environment and yield of <italic>Angelica sinensis </italic> when cultivated on the film side and and open field sides，and to explore the influence of garlic volatiles and film-side cultivation on continuous cropping <italic>A. sinensis</italic>，so as to provide some certain theoretical basis for the saying that the <italic>A. sinensis</italic> garlic intercropping mode and film-side cultivation could alleviate continuous cropping <italic>A. sinensis</italic>. Method:In this study， the effects of garlic on soil environment and yield of <italic>A. sinensis</italic> cultivated on film side and crop rotation were discussed through the determination and analysis of soil microorganism quantity，soil enzyme activity and yield of Angelica sinensis in the rhizosphere of <italic>A. sinensis</italic>. Result:The number of bacteria and actinomycetes in the rhizosphere soil of <italic>A. sinensis </italic>increased significantly， while the number of fungi decreased significantly. Among them， the number of bacteria and actinomycetes in the intercropping of <italic>A. sinensis</italic> and garlic on the film side increased by 104% and 146.89% on average as compared with that of the control （monoculture under continuous cropping open field），and the number of fungi decreased by 39.28% on average as compared with that of control group. When the enzyme activity in the rhizosphere soil was significantly increased under the condition of intercropping with garlic on the film side，the soil urease，sucrase，alkaline phosphatase and acid phosphatase activities under the intercropping of <italic>A. sinensis</italic> and gralic on the rotation film side were increased by 61.60%，51.09%，203.48% and 76.19% respectively as compared with those in control group. The yield of <italic>A. sinensis</italic> significantly increased under the condition of intercropping with garlic on the film-side，and the yield of Angelica sinensis under the rotation film-side intercropping with garlic increased by 39.37% as compared with that of control group. Conclusion:Under the mode of film-side cultivation，the interplanting of <italic>A. sinensis </italic>with garlic can change the number of soil microorganism，improve the activity of soil enzyme，improve the physical and chemical properties of soil， alleviate the obstacle of continuous cropping and guarantee the healthy growth of <italic>A. sinensis</italic> more effectively.

Effect of Living Garlic and Isolated Garlic Sprout on Stress of Continuous Cropping Angelica sinensis / 中国实验方剂学杂志

Objective:To explore the allelopathic effect of garlic volatiles on Angelica sinensis by studying the allelopathic effect of both living garlicand isolated garlic sprout volatiles on A. sinensis, and provide certain theoretical basis for Angelica garlic interplanting mode to alleviate the stress of continuous cropping A. sinensis. Method:Through the determination and analysis of the growth indexes and leaf protective enzyme system of A. sinensis，the adaptability of A. sinensis to continuous cropping stress and non-continuous cropping stress environment under the influence of the volatiles of living garlic and isolated garlic sprout as well as the mechanism of resistant growth and development were discussed. Result:The overall analysis showed that the growth index and leaf protective enzyme activity of isolated garlic sprout with alleloinductive treatment（DC2）under continuous cropping stress were increased by 17.51% and 48.34% respectively as compared with those under single cropping（CK1）. The growth index and leaf protective enzyme activity of angelica under continuous cropping and intercropping（LC2）were increased by 16.63% and 36.65% as compared with those under monocrop cropping（CK2）. Those indicated that the volatiles of isolated garlic sprout had more significant effect than those of live garlic on alleviating the stress of continuous cropping of A. sinensis. Conclusion:Regardless of the presence of continuous cropping obstacle，appropriate concentrations of living garlic and isolated garlic sprout volatiles had an allelopathic promoting effect on angelica root growth index and leaf protective enzyme activity，and the effect was more obvious in continuous cropping stress conditions，so intercropping garlic has a certain role in alleviating angelica's continuous cropping stress.

Characteristics, Management, and Outcomes of Acute Heart Failure in the Emergency Department: A Multicenter Registry Study with 1-year Follow-up in a Chinese Cohort in Beijing / 中华医学杂志(英文版)

<p><b>BACKGROUND</b>The emergency department (ED) has a pivotal influence on the management of acute heart failure (AHF), but data concerning current ED management are scarce. This Beijing AHF Registry Study investigated the characteristics, ED management, and short- and long-term clinical outcomes of AHF.</p><p><b>METHODS</b>This prospective, multicenter, observational study consecutively enrolled 3335 AHF patients who visited 14 EDs in Beijing from January 1, 2011, to September 23, 2012. Baseline data on characteristics and management were collected in the EDs. Follow-up data on death and readmissions were collected until November 31, 2013, with a response rate of 92.80%. The data were reported as median (interquartile range) for the continuous variables, or as number (percentage) for the categorical variables.</p><p><b>RESULTS</b>The median age of the enrolled patients was 71 (58-79) years, and 46.84% were women. In patients with AHF, coronary heart disease (43.27%) was the most common etiology, and myocardium ischemia (30.22%) was the main precipitant. Most of the patients in the ED received intravenous treatments, including diuretics (79.28%) and vasodilators (74.90%). Fewer patients in the ED received neurohormonal antagonists, and 25.94%, 31.12%, and 33.73% of patients received angiotensin converting enzyme inhibitors/angiotensin receptor blockers, beta-blockers, and spironolactone, respectively. The proportions of patients who were admitted, discharged, left against medical advice, and died were 55.53%, 33.58%, 7.08%, and 3.81%, respectively. All-cause mortalities at 30 days and 1 year were 15.30% and 32.27%, respectively.</p><p><b>CONCLUSIONS</b>Substantial details on characteristics and ED management of AHF were investigated. The clinical outcomes of AHF patients were dismal. Thus, further investigations of ED-based therapeutic approaches for AHF are needed.</p>

Sources of varieties and quality of circular Fructus Ligustri Lucidi / 中国天然药物

This study aimed to trace sources and quantitatively analyze the specnuezhenide content of circular Fructus Ligustri Lucidi for clinical use. Different specifications of Fructus Ligustri Lucidi were identified using DNA barcoding technology and the specnuezhenide content was analyzed by High Performance Liquid Chromatography (HPLC). The ITS sequence of circular Fructus Ligustri Lucidi was identical to that of standard privet, which was determined through botanical identification. ITS sequence similarity between circular Fructus Ligustri Lucidi and Fructus Ligustri Lucidi which was registered in NCBI ranged from 99.5% to 100%. The sequences of circular and other Fructus Ligustri Lucidi were clustered in a Neighbor-Joining tree with bootstrap value of 95, and these sequences could be distinguished from adulterants. Conforming to pharmacopoeia standard, the average specnuezhenide content of circular Fructus Ligustri Lucidi was higher than that of chicken waist Fructus Ligustri Lucidi. Circular Fructus Ligustri Lucidi derived from Ligustrum lucidum Ait. and the specnuezhenide content was higher in circular Fructus Ligustri Lucidi than that in chicken waist Fructus Ligustri Lucidi.