[Clinical observational study on the treatment of oligozoospermia with Shizi Sanhua decoction combined with Nuoyu].

OBJECTIVE: To study the clinical therapeutic effect as well as drug effectiveness and safety of Shizi Sanhua decoction combined with Nuoyu in the treatment of oligozoospermia in men. METHODS: 102 patients with oligozoospermia diagnosed at Longhua Hospital of Shanghai University of Traditional Chinese Medicine from February 2022 to March 2023 were selected and randomly divided into 3 groups. The treatment group was treated with Shizi Sanhua Decoction + Nuoyu; the traditional Chinese medicine group was treated with Shizi Sanhua Decoction; and the Nuoyu nutrient group was treated with Nuoyu nutrient. A review assessment and record were made after one course of treatment (3 months). RESULTS: A total of 102 patients completed the trial due to the treatment process. There were 34 cases in each of the traditional Chinese medicine group, the Nuoyu nutrient group, and the treatment group. Clinical efficacy: total effective rate of 52.94% in the traditional Chinese medicine group; 58.82% in the Nuoyu nutrient group; 82.35% in the treatment group. The clinical efficacy of the treatment group was better than that of the traditional Chinese medicine group and the Nuoyu nutrient group (P<0.05), which was statistically significant. Semen routine: the treatment group was better than the traditional Chinese medicine group and Nuoyu nutrient group in improving the total number of sperm and sperm concentration. CONCLUSION: The semen concentration and forward sperm count of patients with oligozoospermia treated with Shizi Sanhua Decoction combined with Nuoyu improved more significantly, and the clinical efficacy was remarkable. And the clinical efficacy is not affected by age and disease duration. It can be popularized and applied as a treatment for oligozoospermia.

Knockdown of miR-543 Inhibits the Proliferation and Migration of Small-Cell Lung Carcinoma Cells and Induces Apoptosis.

This article aims to explore the effects and possible mechanism of miR-543 on small-cell lung carcinoma (SCLC) cells. The respective levels of miR-543 in lung carcinoma tissues, para-cancerous tissues, human normal lung cells MRC-9, and SCLC cells were detected by RT-qPCR. The proliferation, apoptosis, and migration of SCLC cells were detected after the miR-543 level in SCLC cells was altered by miRNA mimics and inhibitors. The levels of apoptosis-related proteins and potential downstream targeted proteins of miR-543 were detected by western blots. The study revealed that KNTC1 was highly expressed in lung carcinoma tissues and SCLC cells (P < 0.01). It also showed that knockdown of miR-543 can inhibit the proliferation and migration of SCLC cells, induce apoptosis, and increase the level of apoptosis-related proteins. These changes were reversed by the addition of mimics that increased miR-543 levels. The level of miR-543 was positively correlated with the protein expression level of downstream MUC1, ß-catenin, and CDC42 in SCLC cells, suggesting that miR-543 may play a role through them. Thus this study concludes that MiR-543 can affect the function of SCLC cells, which may play a crucial role in the presence and development of SCLC.

Correlation between Plasma Cellular Retinoic Acid-Binding Protein 2 and Proliferation, Migration, and Invasion of Non-Small-Cell Lung Cancer Cells.

BACKGROUND: Our primary aim of the current study was to explore the correlation between plasma CRABP2 and migration, proliferation and invasion of non-small cell lung cancer (NSCLC) cells. METHODS: Human lung cancer cell line A549 was used in the present study, which was cultured in 6-well plates (1 × 106 cells/well) and then transfected with pcDNA-CRABP2 and pcDNA, siRNA with the use of Lipofectamine 2000 based on the manufacturer's protocol. The expression of CRABP2 mRNA was detected through real-time PCR. Proliferation was further detected using MTT assays, and apoptosis was monitored and recorded with the application of flow cytometry. The expression of E-cadherin, MMP9, vimentin and related pathway proteins was detected by Western blotting assays. Transwell assays and cell scratch assays were utilized for the detection of migration and invasion ability of A549 cells. RESULTS: RT-PCR results showed The CRABP2 mRNA transcript levels in the CRABP2 overexpression group were higher when comparing those of the empty vector group (P < 0.05). By MTT assays, CRABP2 overexpression promoted cellular proliferation, while CRABP2 downregulation inhibited cellular proliferation. CRABP2 overexpression inhibited cell apoptosis and promoted cellular proliferation. The number of TUNEL staining positive cells was the lowest in the CRABP2 overexpression group, and the siRNA transfection group had increased apoptosis. CRABP2 downregulation reduced EMT in cells and cell migration and invasion reflected from western blotting results and cell migration and invasion assay results, respectively. CONCLUSION: Inhibition of plasma CRABP2 expression offers the potential in terms of reducing the expression of MAPKs and proteins in the NF-κB pathway and inhibiting the proliferation and migration of NSCLC cells, which is ideally suited for further treatment for NSCLC.

Effects of electrostatic interactions on global folding and local conformational dynamics of a multidomain Y-family DNA polymerase.

The Y-family DNA polymerases specialize in translesion DNA synthesis, which is essential for replicating damaged DNA. The Y-family polymerases, which are made up of four stable domains, exhibit extensive distributions of charged residues, and are responsible for the tight formation of the protein-DNA complex. However, it is still unclear how the electrostatic interactions influence the conformational dynamics of the polymerases. Here, we focus on the case of a prototype Y-family DNA polymerase, Dpo4. Using coarse-grained models including a salt-dependent electrostatic potential, we investigate the effects of the electrostatic interactions on the folding process of Dpo4. Our simulations show that strong electrostatic interactions result in a three-state folding of Dpo4, consistent with the experimental observations. This folding process exhibits low cooperativity led by low salt concentration, where the individual domains fold one by one through one single pathway. Since the refined folding order of domains in multidomain proteins can shrink the configurational space, we suggest that the electrostatic interactions facilitate the Dpo4 folding. In addition, we study the local conformational dynamics of Dpo4 in terms of fluctuation and frustration analyses. We show that the electrostatic interactions can exaggerate the local conformational properties, which are in favor of the large-scale conformational transition of Dpo4 during the functional DNA binding. Our results underline the importance of electrostatic interactions in the conformational dynamics of Dpo4 at both the global and local scale, providing useful guidance in protein engineering at the multidomain level.

[Dietary Patterns and Their Association with Diabetes Mellitus in Middle-Aged and Older Rural Population in Xinxiang County, Henan Province].

OBJECTIVE: To analyze the prevalence of diabetes mellitus among middle-aged and older rural adults of Xinxiang county, Henan Province and its correlation with dietary patterns. METHODS: The study was done based on the data collected from a cross-sectional survey of Xinxiang County, which was part of the Prospective Cohort Study on the Common Chronic Non-Communicable Diseases in Rural areas of Henan Province. Randomized cluster sampling was used to select adult respondents (≥18 years old) from among the residents of 17 villages in Xinxiang county. The respondents completed questionnaires, and underwent physical examinations and laboratory tests between April, 2017 and June, 2017. A total of 7604 individuals aged between 45 and 79 were included in our study. Dietary patterns were established through factor analysis and the dietary pattern factor scores were divided into quartiles (Q1-Q4). The relationship between dietary patterns and diabetes mellitus was analyzed with multivariate logistic regression model. RESULTS: Out of the total of 7604 middle-aged and older rural adults in Xinxiang County, Henan Province, 1604 had diabetes mellitus, suggesting a 21.1% prevalence of diabetes mellitus. Factor analysis was used to establish four dietary patterns, namely animal-based diet, vegetable-egg diet, mixed diet and traditional diet. Subjects of these four dietary patterns displayed different demographic characteristics. There were no statistical difference in anthropometricor clinical indicators between the quartile with the lowest dietary pattern factor score (Q1) and the quartile with the highest dietary pattern factor score (Q4) for subjects with animal-based diet ( P>0.05). Compared with those in the Q1 quartile of vegetable-egg diet, subjects in the Q4 quartile of vegetable-egg diet showed lower levels of high-density lipoprotein cholesterol (HDL-C), along with different distribution of fasting blood glucose (FBG), showing statistically significant difference ( P<0.05). In comparison to subjects in Q1 quartile of mixed diet, those in Q4 quartile showed lower levels of systolic blood pressure (SBP), the difference being statistically significant ( P<0.05). In the traditional diet group, subjects in the Q4 quartile had lower waist circumference (WC), but higher levels of HDL-C than those of subjects in Q1 quartile. In addition, the distribution of glycated-hemoglobin (HbA1c) and FBG were different, the difference being statistically significant ( P<0.05). The results of multivariate logistic regression analysis demonstrated that traditional diet could be a protective factor of diabetes mellitus (odds ratio [ OR]=0.810, 95% CI: 0.690-0.952, P trend<0.05) after adjusting for multiple confounding factors. CONCLUSION: The prevalence of diabetes in middle-aged and older rural residents is relatively high in Xinxiang County, Henan Province, and there may be a protective relationship between traditional diet and diabetes mellitus.

Effect of Transcranial Alternating Current Stimulation for the Treatment of Chronic Insomnia: A Randomized, Double-Blind, Parallel-Group, Placebo-Controlled Clinical Trial.

BACKGROUND: Not all adults with chronic insomnia respond to the recommended therapeutic options of cognitive behavioral therapy and approved hypnotic drugs. Transcranial alternating current stimulation (tACS) may offer a novel potential treatment modality for insomnia. OBJECTIVES: This study aimed to examine the efficacy and safety of tACS for treating adult patients with chronic insomnia. METHODS: Sixty-two participants with chronic primary insomnia received 20 daily 40-min, 77.5-Hz, 15-mA sessions of active or sham tACS targeting the forehead and both mastoid areas in the laboratory on weekdays for 4 consecutive weeks, followed by a 4-week follow-up period. The primary outcome was response rate measured by the Pittsburgh Sleep Quality Index (PSQI) at week 8. Secondary outcomes were remission rate, insomnia severity, sleep onset latency (SOL), total sleep time (TST), sleep efficiency, sleep quality, daily disturbances, and adverse events at the end of the 4-week intervention and at the 4-week follow-up. RESULTS: Of 62 randomized patients, 60 completed the trial. During the 4-week intervention, 1 subject per group withdrew due to loss of interest and time restriction, respectively. Based on PSQI, at 4-week follow-up, the active group had a higher response rate compared to the sham group (53.4% [16/30] vs. 16.7% [5/30], p = 0.009), but remission rates were not different between groups. At the end of the 4-week intervention, the active group had higher response and remission rates than the sham group (p < 0.001 and p = 0.026, respectively). During the trial, compared with the sham group, the active group showed a statistically significant decrease in PSQI total score, a shortened SOL, an increased TST, improved sleep efficiency, and improved sleep quality (p < 0.05 or p < 0.001). Post hoc analysis revealed that, in comparison with the sham group, the active group had improved symptoms, except for daily disturbances, at the end of the 4-week intervention, and significant improvements in all symptoms at the 4-week follow-up. No adverse events or serious adverse responses occurred during the study. CONCLUSION: The findings show that the tACS applied in the present study has potential as an effective and safe intervention for chronic insomnia within 8 weeks.

Evaluation and application of donors with primary central nervous system tumors.

BACKGROUND: This study aimed to explore the safety of donors with primary central nervous system tumors for kidney and liver transplantations. METHODOLOGY: Clinical data of 29 donors with primary CNS tumors in January 2007 to December 2017, as well as the follow-up data of 16 liver transplant recipients and 46 kidney transplant recipients, were analyzed. According to the risk factors, the high-risk group was classified as Group 1, the low-risk factors were classified as Group 2, and the unknown risk group was classified as Group 3. The incidence of donor-transmitted CNS tumors was calculated and compared. RESULTS: The duration from the diagnosis of 29 donors to donation was 5.67 ± 6.36 months. None of the liver and kidney transplant recipients who were followed up had tumor metastasis. Although the mean survival time of Group 1 was lower than that of Group 2 and Group 3, the Kaplan-Meier curve showed no significant difference in survival time. CONCLUSION: No obvious difference was observed between high-risk and low-risk and unknown risk CNS tumors in terms of the survival rate of transplants and tumor metastasis rate. High-risk CNS tumor donors can be used with the informed consent of recipients after a full evaluation.

LncRNA UCA1 promotes renal cell carcinoma proliferation through epigenetically repressing p21 expression and negatively regulating miR-495.

Long non-coding RNAs have recently emerged as important regulators in the pathogenesis and progression of cancers. The long non-coding RNA urothelial carcinoma-associated 1 is reportedly upregulated and functions as an oncogene in some tumors. However, the role of urothelial carcinoma-associated 1 in renal cell carcinoma is not well elucidated so far. In this study, we found that urothelial carcinoma-associated 1 was overexpressed in renal cell carcinoma tissues compared with the adjacent normal tissues, and higher urothelial carcinoma-associated 1 expression levels were positively associated with advanced tumor stage and poor survival time in renal cell carcinoma patients. Further studies showed that knockdown of urothelial carcinoma-associated 1 suppressed renal cell carcinoma cell proliferation and S-phase cell number in vitro. Moreover, urothelial carcinoma-associated 1 was found to be associated with enhancer of zeste homolog 2, which suppressed p21 expression through histone methylation (H3K27me3) on p21 promoter. We also showed that knockdown of urothelial carcinoma-associated 1 increased the p21 protein expression through regulating enhancer of zeste homolog 2. In addition, bioinformatics analysis and dual-luciferase reporter assays confirmed that miR-495 was a target of urothelial carcinoma-associated 1 in renal cell carcinoma, and urothelial carcinoma-associated 1 promoted cell proliferation by negatively regulating miR-495. These findings illuminated that urothelial carcinoma-associated 1 promoted renal cell carcinoma progression through enhancer of zeste homolog 2 and interacted with miR-495. Overall, overexpression of urothelial carcinoma-associated 1 functions as an oncogene in renal cell carcinoma that may offer a novel therapeutic target for renal cell carcinoma patients.

BMI and BMI Changes to All-cause Mortality among the Elderly in Beijing: a 20-year Cohort Study.

OBJECTIVE: To explore the association between body mass index (BMI) and all-cause mortality among the elderly in Beijing. METHODS: This analysis was based on the Beijing multidimensional longitudinal study of aging (BLSA), which included 2,090 subjects over 55 years old and was followed-up from 1992 to 2012. BMI-mortality curves were drawn to find the optimal BMI range with the lowest mortality. Cox proportional hazard models were used to obtain the hazard ratios (HRs) for BMI and BMI changes in the overall population and in specific stratified populations. RESULTS: During follow-up, 1,164 deaths were recorded; BMI-mortality curve was U-shaped, with the lowest mortality at a BMI of approximately 25 kg/m2. After adjusting for gender, age, smoking, drinking and some pre-existing diseases, HRs for underweight, overweight and obesity compared with normal weight were 1.372 (95% CI: 1.154-1.631), 0.767 (95% CI: 0.666-0.884) and 0.871 (95% CI: 0.830-1.246), respectively. HR for BMI drop was 3.245 (95% CI: 0.824-12.772) in the underweight group and 1.892 (95% CI: 0.830-1.246) in the normal weight group, HR for BMI rise was 1.795 (95% CI: 1.243-2.591) in normal weight group and 1.962 (95% CI: 1.202-3.203) in the overweight group. CONCLUSION: Keeping BMI in an overweight status and stable is related to a reduced mortality.

Theoretical study and design of multifunctional phosphorescent platinum(II) complexes containing triarylboron moieties for efficient OLED emitters.

The geometries, electronic structures, photophysical properties and spin-orbit coupling (SOC) effects in the radiative process for the recently synthesized complexes (Bppy)Pt(acac) (1) and (BNppy)Pt(acac) (2) as well as the designed complexes 3-6 were investigated by DFT and TD-DFT calculations, to reveal the influences of the functional ligands on charge injection ability and phosphorescence efficiency of emitters. It is found that compared with electron acceptor complex 1, complexes 2-6 have lower ionization potentials and comparable high electronic affinities, which are suited for bipolar luminescent materials. The results also demonstrated that Bppy complexes 1, 5 and 6 have more (3)MLCT compositions in T1 emitting states compared with BNppy complexes 2-4, which results in strong SOC and fast kr. Thus, the phosphorescence efficiency of 1 is higher than that of 2. In addition, 5 and 6 have the balanced charge transport and better hole injection ability when the hole-transporting ligand is incorporated to 1. Therefore, 5 and 6 can server as promising candidates for efficient multifunctional phosphorescent OLED emitters owing to their ambipolar characters, balanced charge carrier injection/transport features and high phosphorescence quantum efficiency.

Correction: Theoretical study and design of multifunctional phosphorescent platinum(ii) complexes containing triarylboron moieties for efficient OLED emitters.

Correction for 'Theoretical study and design of multifunctional phosphorescent platinum(ii) complexes containing triarylboron moieties for efficient OLED emitters' by Yong Wu et al., Phys. Chem. Chem. Phys., 2015, DOI: .

Seroprevalence of Encephalitozoon cuniculi and Toxoplasma gondii in domestic rabbits (Oryctolagus cuniculus) in China.

The breeding of domestic rabbits (Oryctolagus cuniculus) for human consumption has a long tradition in China. Infections that can affect the production of meat or even be transmitted from animals to humans are important to monitor, especially for public health reasons as well as for their impact on animal health. Thus, a total of 1,132 domestic rabbit sera from 4 regions in China were collected for serological screening for Encephalitozoon cuniculi and for Toxoplasma gondii by ELISA and modified agglutination test (MAT), respectively. Antibodies to E. cuniculi were detected in 248/1,132 (21.9%) sera tested while antibodies against T. gondii revealed a seroprevalence of 51/1,132 (4.5%). We believe that the present results are of epidemiological implications and public health importance due to the acknowledged susceptibility of humans to E. cuniculi and T. gondii infections. Therefore, routine screening tests of domestic rabbits are proposed considering the zoonotic potential of these parasites.

Rational modifications on champion porphyrin dye using different electron-withdrawing moieties toward high performance dye-sensitized solar cells.

Ten porphyrin sensitizers with different electron-withdrawing groups derived from the best sensitizer SM315 were investigated by means of the density functional theory (DFT) and time-dependent DFT calculations. To this end, major factors affecting the performance of the cell, including light harvesting, electron injection, dye regeneration, and conduction band energy shift are taken into consideration. Especially, the calculated distance (r) from the electron recapture center to the semiconductor surface is used to probe the charge recombination process. In addition, considering the complexity of the porphyrin sensitizers' absorption, the maximum short circuit current density (J(max)sc) is determined for investigating the light harvesting ability quantitatively. We find that when compared to SM315 with 2,1,3-benzothiadiazole, 1 with naphtho[1,2-c:5,6-c]bis[1,2,5]thiadiazole shows better performance due to both larger J(max)sc and r, and 7 with diketopyrrolopyrrole could also be a promising candidate due to the much larger J(max)sc and comparable r.

A designed bithiopheneimide-based conjugated polymer for organic photovoltaic with ultrafast charge transfer at donor/PC(71)BM interface: theoretical study and characterization.

In the current work, a series of bithiopheneimide (BTI)-based D-A copolymers were investigated based on the reported PDTSBTI (1) to screen excellent molecules toward organic photovoltaic (OPV) donor materials. It is found that the PCE based on the proposed derivative 4, where the silicon atom is replaced with vinyl and cyano groups on the DTS unit, shows a 70 percent improvement by Scharber diagrams compared with its prototype 1. Then, the charge transfer dynamics of 1/PC71BM and 4/PC71BM were investigated, including the intermolecular charge transfer (inter-CT) and recombination (inter-CR) rates. The theoretical data demonstrate that the ratio kinter-CT/kinter-CR of 4/PC71BM heterojunction is about 1 × 10(5) times higher than that of 1/PC71BM. These results clearly reveal that the designed donor molecule 4 will be a promising candidate for high-performance OPV device. We expect that this work from electron processing at the D/A interface may provide a theoretical guideline for further optimization and design of organic copolymer donor materials.

The effects of artemisinin on the proliferation and apoptosis of vascular smooth muscle cells of rats.

OBJECTIVE: The aim of this study was to evaluate the effect of artemisinin on the proliferation and apoptosis of rat vascular smooth muscle cells (VSMCs). METHOD: Primary rat VSMCs were treated with various doses of artemisinin. Cell proliferation was evaluated by 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide assay, and the messenger RNA and protein expressions of proliferating cell nuclear antigen were determined by reverse-transcription polymerase chain reaction and immunohistochemistry. Apoptosis was measured using annexin V and propidium iodide double staining evaluated by flow cytometry. Protein expression of Bax, Bcl2, and cyclin-dependent kinase 4 was determined by Western blot. RESULTS: After 72 h of treatment, artemisinin significantly inhibited VSMC proliferation in a dose-dependent manner. Treatment with 1 mM artemisinin for 72 h significantly reduced the expression of proliferating cell nuclear antigen messenger RNA. On the other hand, the same treatment increased the apoptosis of VSMCs, the activation of caspase-3, the Bax protein expression, and the Bax/Bcl2 ratio. CONCLUSION: The results suggest that artemisinin can effectively inhibit VSMC proliferation and induce VSMC apoptosis.

FL% is associated with the severity of acute DeBakey type I aortic dissection in patients undergoing frozen elephant trunk and total arch replacement.

Objectives: The diameter, area, and volume of the true lumen and false lumen (FL) have been measured in previous studies to evaluate the extent of DeBakey type I aortic dissection. However, these indicators have limitations because of the irregular shapes of the true and false lumens and the constant oscillation of intimal flap during systole and diastole. The ratio of arch lengths seems to be a more reliable indicator. FL% was defined as the ratio of the arch length of FL to the circumference of the aorta at the different levels of the aorta. The purpose of this article was to investigate whether FL% is a predictor of the severity of acute DeBakey type I aortic dissection in patients undergoing frozen elephant trunk (FET) and total arch replacement. Methods: In this retrospective observational study, we analyzed a total of 344 patients with acute DeBakey type I aortic dissection that underwent FET and total arch replacement at our center from October 2015 to October 2019. The patients were divided into two groups by cluster analysis according to the perioperative course. Binary logistic regression analyses were performed to determine whether FL% could predict the severity of acute DeBakey type I aortic dissection. The area under the receiver operating characteristic curve (AUROC) was used to assess the power of the multivariate logistic regression model for the severity of acute DeBakey type I aortic dissection. Results: The patients in the ultra-high-risk group (109 patients) had significantly more severe clinical comorbidities and complications than the patients in the high-risk group (235 patients). The ascending aortic FL% [odds ratio (OR), 11.929 (95% CI: 1.421-100.11); P = 0.022], location of initial tear [OR, 0.68 (95% CI: 0.47-0.98); P = 0.041], the degree of left iliac artery involvement [OR, 1.95 (95% CI: 1.15-3.30); P = 0.013], and the degree of right coronary artery involvement [OR, 1.46 (95% CI: 1.01-2.12); P = 0.045] on preoperative computed tomography angiography were associated with the severity of acute DeBakey type I aortic dissection. The AUROC value of this multivariate logistic regression analysis was 0.940 (95% CI: 0.914-0.967; P < 0.001). The AUROC value of ascending aortic FL% was 0.841 (95% CI: 0.798-0.884; P < 0.001) for the severity of acute DeBakey type I aortic dissection in patients undergoing FET and total arch replacement. Conclusions: Ascending aortic FL% was validated as an essential radiologic index for assessing the severity of acute DeBakey type I aortic dissection in patients undergoing FET and total arch replacement. Higher values of ascending aortic FL% were more severe.

Cophylogenetic relationships between Anicetus parasitoids (Hymenoptera: Encyrtidae) and their scale insect hosts (Hemiptera: Coccidae).

BACKGROUND: Numerous studies have investigated cospeciation between parasites and their hosts, but there have been few studies concerning parasitoids and insect hosts. The high diversity and host specialization observed in Anicetus species suggest that speciation and adaptive radiation might take place with species diversification in scale insect hosts. Here we examined the evolutionary history of the association between Anicetus species and their scale insect hosts via distance-based and tree-based methods. RESULTS: A total of 94 Anicetus individuals (nine parasitoid species) and 113 scale insect individuals (seven host species) from 14 provinces in China were collected in the present study. DNA sequence data from a mitochondrial gene (COI) and a nuclear ribosomal gene (28S D2 region) were used to reconstruct the phylogenies of Anicetus species and their hosts. The distance-based analysis showed a significant fit between Anicetus species and their hosts, but tree-based analyses suggested that this significant signal could be observed only when the cost of host-switching was high, indicating the presence of parasite sorting on related host species. CONCLUSIONS: This study, based on extensive rearing of parasitoids and species identification, provides strong evidence for a prevalence of sorting events and high host specificity in the genus Anicetus, offering insights into the diversification process of Anicetus species parasitizing scale insects.

Theoretical characterization and design of small molecule donor material containing naphthodithiophene central unit for efficient organic solar cells.

To seek for high-performance small molecule donor materials used in heterojunction solar cell, six acceptor-donor-acceptor small molecules based on naphtho[2,3-b:6,7-b']dithiophene (NDT) units with different acceptor units were designed and characterized using density functional theory and time-dependent density functional theory. Their geometries, electronic structures, photophysical, and charge transport properties have been scrutinized comparing with the reported donor material NDT(TDPP)2 (TDPP = thiophene-capped diketopyrrolopyrrole). The open circuit voltage (V(oc)), energetic driving force(ΔE(L-L)), and exciton binding energy (E(b)) were also provided to give an elementary understanding on their cell performance. The results reveal that the frontier molecular orbitals of 3-7 match well with the acceptor material PC61 BM, and compounds 3-5 were found to exhibit the comparable performances to 1 and show promising potential in organic solar cells. In particular, comparing with 1, system 7 with naphthobisthiadiazole acceptor unit displays broader absorption spectrum, higher V(oc), lower E(b), and similar carrier mobility. An in-depth insight into the nature of the involved excited states based on transition density matrix and charge density difference indicates that all S1 states are mainly intramolecular charge transfer states with the charge transfer from central NDT unit to bilateral acceptor units, and also imply that the exciton of 7 can be dissociated easily due to its large extent of the charge transfer. In a word, 7 maybe superior to 1 and may act as a promising donor candidate for organic solar cell.

Evaluation and Use of Organs from Donors Poisoned by Organophosphorus Pesticide.

BACKGROUND The aim of this study was to explore the evaluation and use of donor organs from donors with brain death caused by acute severe organophosphorus pesticides and provide a basis for the use of such donor organs. MATERIAL AND METHODS Seven cases of brain dead donors caused by acute organophosphorus pesticide poisoning from January 2014 to December 2018 in the hospital were collected, and a retrospective analysis was made of the donors' age, race, physiological and pathological changes, donor organ function changes and the organ use, liver or kidney function recovery, and complications of the recipients. The 18 recipients were followed up until June 31, 2022. RESULTS We found that 71.42% of organ donors were male, and 71.42% of organ donors were under 50 years old. The main cause of death was respiratory failure caused by organophosphorus pesticide poisoning. The liver and kidney functions of 7 donors were damaged, and 3 livers could not be used due to severe functional damage, but the liver or kidney function of 18 recipients gradually recovered after transplantation. Delayed recovery of graft function occurred after transplantation accounted for 21.43%, and the grafts had good short-term to medium-term performance. CONCLUSIONS Although the function of organs from donor with brain death due to acute severe organophosphorus pesticide poisoning is seriously damaged, most of the organs can still be used for transplantation. Individualized functional maintenance according to the situation of donors is conducive to improving the quality of organs.

Theoretical insight into the origin of large stokes shift and photophysical properties of anilido-pyridine boron difluoride dyes.

The geometric and electronic structures and photophysical properties of anilido-pyridine boron difluoride dyes 1-4, a series of scarce 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) derivatives with large Stokes shift, are investigated by employing density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations to shed light on the origin of their large Stokes shifts. To this end, a suitable functional is first determined based on functional tests and a recently proposed index-the charge-transfer distance. It is found that PBE0 provides satisfactory overall results. An in-depth insight into Huang-Rhys (HR) factors, Wiberg bond indices, and transition density matrices is provided to scrutinize the geometric distortions and the character of excited states pertaining to absorption and emission. The results show that the pronounced geometric distortion due to the rotation of unlocked phenyl groups and intramolecular charge transfer are responsible for the large Stokes shift of 1 and 2, while 3 shows a relatively blue-shifted emission wavelength due to its mild geometric distortion upon photoemission, although it has a comparable energy gap to 1. Finally, compound 4, which is designed to realize the rare red emission in BODIPY derivatives, shows desirable and expected properties, such as high Stokes shift (4847 cm(-1)), red emission at 660 nm, and reasonable fluorescence efficiency. These properties give it great potential as an ideal emitter in organic light-emitting diodes. The theoretical results could complement and assist in the development of BODIPY-based dyes with both large Stokes shift and high quantum efficiency.