Integration of Wallach's Rule into Intermolecular Charge Transfer: A Visual Strategy for Chiral Purification.

Exploring the molecular packing and interaction between chiral molecules, no matter single enantiomer or racemates, is important for recognition and resolution of chiral drugs. However, sensitive and non-destructive analysis methods are lacking. Herein, an intermolecular-charge transfer (ICT) based spectroscopy is reported to reveal the differences in interaction between the achiral acceptor 1,2,4,5-tetracyanobenzene (TCNB) and the chiral donors, including S, R, and racemic naproxen (S/R/rac-NAP). In this process, S-NAP+TCNB and R-NAP+TCNB display a narrower band gap attributed to the newly formed ICT state. In contrast, the mixed rac-NAP and TCNB exhibit almost no significant change due to the strong affinity between the stereoisomers according to the Wallach's rule. Thus, S/R-NAP can be easily distinguished from rac-NAP based on significantly different optical behavior. The single crystal analysis, infrared spectroscopy, fluorescence spectroscopy, and theoretical calculation of naproxen confirm the importance of carboxyl for this differentiation in molecular packing and interaction. In addition, the esterification derivatization of naproxen achieves the manipulation of the intermolecular interaction model of racemates from the absolute Wallach's rule to a coexisting form of Wallach's rule and ICT. Further, visualized chiral purification of naproxen by the simple cocrystallization method is achieved through the collaboration of ICT and Wallach's rule.

The factors affecting the performance of the tunnel wall drilling task and their priority.

Clarifying the relationship between the man-machine environment and its impact on the tunnel wall drilling task performance (TWDTP) is crucial for enhancing the task performance. Based on a questionnaire survey, indicators of the man-machine environment that affect the TWDTP were proposed in this study, and exploratory factor analysis and a structural equation model were employed to examine the potential factors influencing the task performance and their degrees of influence. By comparing the discrepancy between the perceived performance and importance, the satisfaction of potential factors was evaluated, and the priority order for optimizing these factors was determined by considering the degree of influence and dissatisfaction. The results of survey data analysis based on actual tunnel drilling operation scenarios indicated that tools had the greatest impact on the TWDTP, followed by the quality of the physical environment, while human factors had the least influence on the task performance. Convenient functional maintenance is the key to improving the TWDTP, along with enhancing the quality of the working environment. Once these main aspects are optimized, it is important to consider additional factors such as availability of spare tools, efficient personnel organization, man-tool matching, and safety and health assurance. This research approach provides significant guidance in understanding the relationships between the man-machine environmental factors affecting the performance of complex engineering tasks and identifying key influencing factors, thus providing essential insights for optimizing the TWDTP.

Prevention of postoperative nausea and vomiting after orthognathic surgery: a scoping review.

INTRODUCTION: Postoperative nausea and vomiting (PONV) is one of the most common adverse events following orthognathic surgery. It's a distressing feeling for patients and continues to be the cause of postoperative complications such as bleeding, delayed healing, and wound infection. This scoping review aims to identify effective PONV prophylaxis strategies during orthognathic surgery that have emerged in the past 15 years. METHODS: We searched Pubmed, Cochrane Controlled Register of Trials, and Embase from 2008 to May 2023. Studies meeting the following criteria were eligible for inclusion: (1) recruited patients undergo any orthognathic surgery; (2) evaluated any pharmacologic or non-pharmacologic method to prevent PONV. Studies meeting the following criteria were excluded: (1) case series, review papers, or retrospective studies; (2) did not report our prespecified outcomes. RESULTS: Twenty-one studies were included in this review. Pharmacological methods for PONV prevention include ondansetron and dexamethasone (3 studies), peripheral nerve block technique (4 studies), dexmedetomidine (1 study), pregabalin (2 studies), nefopam (2 studies), remifentanil (1 study), propofol (2 studies), and penehyclidine (1 study). Non-pharmacologic methods include capsicum plaster (1 study), throat packs (2 studies) and gastric aspiration (2 studies). CONCLUSIONS: Based on current evidence, we conclude that prophylactic antiemetics like dexamethasone, ondansetron, and penehyclidine are the first defense against PONV. Multimodal analgesia with nerve block techniques and non-opioid analgesics should be considered due to their notable opioid-sparing and PONV preventive effect. For the non-pharmacological methods, throat packs are not recommended for routine use because of their poor effect and serious complications. More prospective RCTs are required to confirm whether gastric aspiration can prevent PONV effectively for patients undergoing orthognathic surgery.

Feasibility and safety of laparoscopic radical cystectomy for male octogenarians with muscle-invasive bladder cancer.

This study was designed to evaluate the safety and feasibility of laparoscopic radical cystectomy (LRC) for male octogenarian patients with muscle-invasive bladder cancer (MIBC). Briefly, a total of 57 male octogenarian patients (A group) with bladder carcinoma were enrolled and underwent LRC and intracorporeal pelvic lymph node dissection with bilateral cutaneous ureterostomy from May 2016 to December 2022. Besides, 63 male patients (age < 80 years old) with bladder carcinoma undergoing LRC and 17 octogenarian male patients with bladder carcinoma undergoing open radical cystectomy (ORC) were enrolled in B and C groups as control. All perioperative clinical materials and outcomes of long-term follow-up, and complication were collected. The specific results were shown as follows. Compared with C group, the operation time and resected lymph node in A group was increased, and the estimated blood loss, the number of transfusion needed, duration of pelvic drainage and hospital stay after surgery was decreased. The death rate and ileus complication rate were higher in A group (12 cases) than in C group (15 cases). The cases of ureteral stricture in A group (13 cases) was decreased compared with that in C group. Overall, LRC and bilateral cutaneous ureterostomy are safe, feasible and better choices for the treatment of male octogenarian patients with MIBC. The octogenarian receiving cutaneous ureterostomy heals slowly and exists certain incomplete intestinal obstruction after surgery.

[Community Composition, Symbiotic Patterns, and Influencing Factors of Planktonic Fungi in Urban Lakes of Nanchang].

To investigate the characteristics of planktonic fungal communities in Nanchang lakes and the mechanism of environmental stress on planktonic fungal communities, surface water samples were collected from seven major urban lakes evenly distributed in different county-level districts of Nanchang in the dry (February and December), normal (April and October), and wet (June and August) seasons, respectively. The environmental stressors such as WT, DO, NH4+-N, and NO3--N were measured; the characteristics of planktonic fungal communities were studied using high-throughput sequencing; the symbiotic patterns of planktonic fungal communities were elucidated using network analysis and other methods; and the environmental stressors affecting the structure and symbiotic patterns of planktonic fungal communities were revealed. The results showed that ① the planktonic fungal community composition in lakes of Nanchang varied significantly among seasons but not significantly among the lakes. WT, DO, pH, and NH4+-N were the significant environmental stressors affecting the planktonic fungal community composition. ② The dominant phyla of the planktonic fungal community were Chytridiomycota (9.55%-33.14%), Basidiomycota (0.48%-4.25%), and Ascomycota (1.29%-3.19%), and the sizes of the dominant phyla were in the following order:wet season>normal season>dry season. The relative abundance of Chytridiomycota was significantly higher in the wet season than that in the normal season and the dry season, the relative abundance of Basidiomycota was significantly lower in the dry season than that in the normal and wet seasons, and the difference in Ascomycota among seasons was not significant. ③ The stability size of the planktonic fungal community symbiosis network in lakes of Nanchang was in the following order:wet season>normal season>dry season. WT was the best environmental stressor affecting the planktonic fungal community symbiosis pattern. The study can provide theoretical basis for the comprehensive evaluation and management study of the lake and provide guidance for protecting the lake ecosystem in the middle and lower reaches of the Yangtze River.

[Pricking and cupping at Jianbo area combined with conventional acupuncture for scapulohumeral periarthritis of frozen stage: a randomized controlled trial].

OBJECTIVE: To compare the clinical effect of conventional acupuncture combined with pricking and cupping at Jianbo area and conventional acupuncture in the treatment of scapulohumeral periarthritis of frozen stage. METHODS: A total of 66 patients with scapulohumeral periarthritis of frozen stage were randomly divided into a combination group (31 cases) and an acupuncture group (35 cases, 1 case dropped off). Both groups were given functional exercise. Patients in the acupuncture group were treated with acupuncture at Jianyu (LI 15), Jianliao (TE 14), Binao (LI 14) and ashi point on the affected side, once every other day, three times a week, for a total of 4 weeks. On the basis of treatment in the acupuncture group, the patients in the combination group were treated with pricking and cupping at Jianbo area (the area surrounded by the 3 acupoints of Tianzong [SI 11], Naoshu [SI 10] and Jianzhen [SI 9]), once a week for 4 weeks. The University of California-Los Angeles (UCLA) shoulder joint score, visual analogue scale (VAS) score before treatment, after treatment and after 6 months of treatment completion (follow-up) and tenderness threshold before and after treatment, and the clinical effects of the two groups after treatment and in follow-up were evaluated. RESULTS: In the two groups, after treatment and in follow-up, the UCLA shoulder joint scores were higher than those before treatment (P<0.05), and the VAS scores were lower than those before treatment (P<0.05). In the combination group, after treatment and in follow-up, the UCLA shoulder joint score was higher than that of the acupuncture group (P<0.05), and the VAS score was lower than that of the acupuncture group (P<0.05). After treatment, the tenderness thresholds of the two groups were higher than those before treatment (P<0.05), and the tenderness threshold in the combination group was higher than that in the acupuncture group (P<0.05). After treatment and in follow-up, the cured and markedly effective rate of the combination group was 48.4% (15/31) and 51.6% (16/31) respectively, which was higher than 23.5% (8/34) and 23.5% (8/34) of the acupuncture group (P<0.05). CONCLUSION: Pricking and cupping in Jianbo area combined with conventional acupuncture can improve shoulder joint function and relieve shoulder joint pain in patients with scapulohumeral periarthritis of frozen stage, and the curative effect is better than that of single conventional acupuncture.

Visual identification of 1O2-induced crystal structure transformation of single Zr-MOF by dark-field microscopy.

Understanding the structural transformation of photocatalysts under illumination provides detailed insights to solve the poisoning of photocatalysts. In this study, the 1O2-induced transformation of crystalline structure in nanosized Zr-porphyrin metal organic frames (ZrTCPP MOFs) is confirmed by a dark-field microscopy (DFM) system. Under continuous illumination, the energy of excited ZrTCPP transfers to oxygen in the surroundings and generates 1O2, which causes the nanosized crystal ZrTCPP to change into the amorphous state The crystalline structure of ZrTCPP corresponds to the multiple resonance peaks of the scattering spectra, and the amorphous structure corresponds to the single scattering peak. Therefore, the crystalline change is characterized by characteristic peaks changes in the scattering spectra under DFM, showing that a real-time and in situ DFM imaging method is a good platform for monitoring the crystal structure transformation at the single particle level.

[Bacterioplankton Communities and Assembly Mechanisms in Wet Season of Lakes, Nanchang].

Bacterioplankton communities play an important role in nutrient cycling and organic matter decomposition in urban lakes. Based on high-throughput sequencing, we analyzed the temporal (April, June, and August) and urban-suburban difference and assembly of bacterioplankton communities in lakes of Nanchang City. Our results showed that:① the dominant bacterioplankton communities in the lakes were Actinobacteria (41.60%), Proteobacteria (22.29%), Cyanobacteria (16.21%), and Bacteroidota (10.17%). ② There were significant differences in bacterial communities between April, June, and August but not between urban lakes and suburban lakes. The abundance of 10 bacteria, mainly Proteobacteria (April>June>August) and Cyanobacteria (June>August>April), was significantly different among the three months. There was a significant distance decay pattern in June, which was not seen in April and August. ③ The proportion of non-freshwater bacteria was significantly higher in June than that in April and August, but there were no significant differences between urban lakes and suburban lakes. ④ Deterministic processes dominated the assembly of bacterioplankton communities, whereas stochastic processes had a lower contribution. Water temperature (WT) was the environmental factor that best explained the changes in bacterioplankton communities in the lakes.

MRI VS. FDG-PET for diagnosis of response to neoadjuvant therapy in patients with locally advanced rectal cancer.

Aim: In this study, we aimed to compare the diagnostic values of MRI and FDG-PET for the prediction of the response to neoadjuvant chemoradiotherapy (NACT) of patients with locally advanced Rectal cancer (RC). Methods: Electronic databases, including PubMed, Embase, and the Cochrane library, were systematically searched through December 2021 for studies that investigated the diagnostic value of MRI and FDG-PET in the prediction of the response of patients with locally advanced RC to NACT. The quality of the included studies was assessed using QUADAS. The pooled sensitivity, specificity, positive and negative likelihood ratio (PLR and NLR), and the area under the ROC (AUC) of MRI and FDG-PET were calculated using a bivariate generalized linear mixed model, random-effects model, and hierarchical regression. Results: A total number of 74 studies with recruited 4,105 locally advanced RC patients were included in this analysis. The pooled sensitivity, specificity, PLR, NLR, and AUC for MRI were 0.83 (95% CI: 0.77-0.88), 0.85 (95% CI: 0.79-0.89), 5.50 (95% CI: 4.11-7.35), 0.20 (95% CI: 0.14-0.27), and 0.91 (95% CI: 0.88-0.93), respectively. The summary sensitivity, specificity, PLR, NLR and AUC for FDG-PET were 0.81 (95% CI: 0.77-0.85), 0.75 (95% CI: 0.70-0.80), 3.29 (95% CI: 2.64-4.10), 0.25 (95% CI: 0.20-0.31), and 0.85 (95% CI: 0.82-0.88), respectively. Moreover, there were no significant differences between MRI and FDG-PET in sensitivity (P = 0.565), and NLR (P = 0.268), while the specificity (P = 0.006), PLR (P = 0.006), and AUC (P = 0.003) of MRI was higher than FDG-PET. Conclusions: MRI might superior than FGD-PET for the prediction of the response of patients with locally advanced RC to NACT.

DFT-based Machine Learning for Ensemble Effect of Pd@Au Electrocatalysts on CO2 Reduction Reaction.

The ensemble effect due to variation of Pd content in Pd-Au alloys have been widely investigated for several important reactions, including CO2 reduction reaction (CO2 RR), however, identifying the stable Pd arrangements on the alloyed surface and picking out the active sites are still challenging. Here we use a density functional theory (DFT) based machine-learning (ML) approach to efficiently find the low-energy configurations of Pd-Au(111) surface alloys and the potentially active sites for CO2 RR, fully covering the Pd content from 0 to 100 %. The ML model is actively learning process to improve the predicting accuracy for the configuration formation energy and to find the stable Pd-Au(111) alloyed surfaces, respectively. The local surface properties of adsorption sites are classified into two classes by the K-means clustering approach, which are closely related to the Pd content on Au surface. The classification is reflected in the variation of adsorption energy of CO and H: In the low Pd content range (0-60 %) the adsorption energies over the surface alloys can be tuned significantly, and in the medium Pd content (37-68 %), the catalytic activity of surface alloys for CO2 RR can be increased by increase the Pd content and attributed to the meta-stable active site over the surface. Thus, the active site-dependent reaction mechanism is elucidated based on the ensemble effect, which provides new physical insights to understand the surface-related properties of catalysts.