Simulation of the ligand-leaving process of the human heat shock protein.

The human heat shock protein plays a critical role in various diseases and is an important target for pharmacological modulation. Simulation of conformational changes and free energy profiles of the human heat shock protein derived by the ligand-leaving process is a challenging issue. In this work, steered molecular dynamics simulation was adopted to simulate the ligand-leaving process. Two composite systems of heat shock protein NHSP90 and small molecules 6FJ and 6G7 are selected as research objects. The free energy during the leaving of ligand small molecules is calculated using conventional molecular dynamics simulation, steered molecular dynamics simulation (SMD), and the umbrella sampling method. We found that the a slower pulling velocity (0.001 nm ns-1) will result in 2.19 kcal mol-1, and the umbrella sampling method gives a value of 3.26 kcal mol-1 for the free energy difference for the two systems, which reasonably agrees with experimental results. A faster-pulling velocity (0.01 nm ns-1) leads to a large overestimation of free energy. At the same time, the conformational analysis indicated that the faster pulling velocity may lead to the conformational change of NHSP90, which was proved to be false by the slower pulling velocity and the umbrella sampling method.

Long-term outcomes of endoscopic papillary large-balloon dilation (12-15 mm) with or without limited sphincterotomy for removal of bile duct stones.

BACKGROUND: Limited endoscopic sphincterotomy with large balloon dilation (ES-LBD) and endoscopic papillary large-balloon dilation (EPLBD) have been proven safe and effective for removal of bile duct stones. However, the long-term outcomes are not clear. The aim of this study was to assess the long-term outcomes of EPLBD (12-15 mm) with or without limited sphincterotomy for removal of common bile duct (CBD) stones. METHODS: Patients with EPLBD or ES-LBD referred for the removal of bile-duct stones between June 2008 and August 2020 were retrospectively reviewed. Complete stone clearance, endoscopic retrograde cholangiopancreatography (ERCP)-related adverse events, and late biliary complications during long-term follow-up were analyzed. RESULTS: Basic patient characteristics were not significantly different between the groups that underwent EPLBD (n = 168) and ES-LBD (n = 57). EPLBD compared with ES-LBD resulted in similar outcomes in terms of overall successful stone removal (99.4% vs. 100%, P = 1.00) and ERCP-related adverse events (7.7% vs. 5.3%, P = 0.77). The mean duration of the follow-up were 113.6 months and 106.7 months for patients with EPLBD and ES-LBD, respectively (P = 0.13). There was no significant difference between EPLBD and ES-LBD in the incidence of stone recurrence [20 (11.9%) vs. 9 (15.8%); P = 0.49]. Multivariate analysis showed that a diameter of CBD ≥ 15 mm (OR = 3.001; 95% CI: 1.357-6.640; P = 0.007) was an independent risk factor for stone recurrence. CONCLUSIONS: The application of a large balloon (12-15 mm) via EPLBD is an effective and safe alternative to ES-LBD for extraction of large CBD stones. Endoscopic sphincterotomy prior to EPLBD may be unnecessary. A diameter of CBD ≥ 15 mm is a risk factor of stone recurrence.

Correction to: Minichromosome Maintenance (MCM) family as potential diagnostic and prognostic tumor markers for human gliomas.

Following publication of the original article [1], the author noticed that there are some errors with Table 1 and Table 2. Please see the correct tables below. The authors apologize for any inconvenience caused.

Long-term outcomes of therapeutic ERCP in pediatric patients with pancreas divisum presenting with acute recurrent or chronic pancreatitis.

OBJECTIVES: The aim of this study was to evaluate the long-term outcomes of therapeutic endoscopic retrograde cholangiopancreatography (ERCP) for pediatric patients with pancreas divisum (PD) presenting with acute recurrent pancreatitis (ARP) or chronic pancreatitis (CP). METHODS: Between May 2008 and August 2017, pediatric patients with PD who received endotherapy at Ruijin Hospital were identified and grouped according to clinical presentation, namely ARP and CP. Primary success was defined as patients' improvement in symptoms after index ERCPs, without further intervention or any analgesic. RESULTS: A total of 74 ERCPs were performed in 38 pediatric patients. The frequency of at least 1 genetic mutation identified in patients with ARP and CP was 44.4% and 68.4%, respectively. Patients with CP required more ERCPs than those with ARP (2.4 ±â€¯1.7 vs. 1.1 ±â€¯0.4, P = 0.005). The incidence of post-ERCP complications was 14.9%, including pancreatitis of 13.5% and hemorrhage of 1.4%. During a median follow-up duration of 41 months (range, 12-123 months), the frequency of pancreatitis episodes decreased significantly from 2.31 to 0.45 (P < 0.0001). The 25% recurrence and reintervention rates were estimated at 25 and 48 months, respectively, without significant difference between patients with ARP or CP. There was a nonsignificant trend towards a higher rate of primary success in patients with ARP than those with CP (92.9% vs. 69.6%, P = 0.123). After further endotherapy, 91.3% patients with CP improved clinically. CONCLUSIONS: Therapeutic ERCP is an effective and safe intervention for pediatric patients with symptomatic PD. Patients presenting with CP seem to achieve improvement after additional ERCPs.

Comparison of efficacy and safety of transpancreatic septotomy, needle-knife fistulotomy or both based on biliary cannulation unintentional pancreatic access and papillary morphology.

BACKGROUND: Precut sphincterotomy has been widely performed to facilitate selective biliary access when standard cannulation attempts failed during endoscopic retrograde cholangiopancreatography (ERCP). However, scarce data are available on different precut techniques for difficult biliary cannulation. This study aimed to evaluate the efficacy and safety of transpancreatic septotomy (TPS), needle-knife fistulotomy (NKF) or both based on the presence of unintentional pancreatic access and papillary morphology. METHODS: Between March 2008 and December 2016, 157 consecutive patients undergoing precutting for an inaccessible bile duct during ERCP were identified. Precut techniques were chosen depending on repetitive inadvertent pancreatic cannulation and the papillary morphology. We retrospectively assessed the rates of cannulation success and procedure-related complications among three groups, namely TPS, NKF, and TPS followed by NKF. RESULTS: The baseline characteristics of the three groups were comparable. The overall success rate of biliary cannulation reached 98.1%, including 111 of 113 (98.2%) with TPS, 35 of 36 (97.2%) with NKF and 8 of 8 (100%) with NKF following TPS, without significant difference among groups. The incidences of total complications and post-ERCP pancreatitis were 9.6% and 7.6%, respectively. There was a trend towards less frequent post-ERCP pancreatitis after NKF (0%) compared with 11 cases (9.7%) after TPS and one case (12.5%) after NKF following TPS, but not significantly different (P = 0.07). No severe adverse event occurred during this study period. CONCLUSIONS: The choice of precut techniques by the presence of unintended pancreatic access and the papillary morphology brought about a high success rate without increasing risk in difficult biliary cannulation.

Long-term outcomes of endoscopic papillary balloon dilation for removal of bile duct stones in Billroth II gastrectomy patients.

BACKGROUND: Endoscopic papillary balloon dilation (EPBD) for common bile duct (CBD) stones removal in Billroth II gastrectomy patients is feasible. However, the long-term outcomes of this technique are not clear. The aim of this study was to evaluate the procedural and long-term outcomes of EPBD for removal of CBD stones in Billroth II gastrectomy patients. METHODS: The records of patients with previous Billroth II gastrectomy referred for CBD stones removal with endoscopic retrograde cholangiopancreatography (ERCP) between July 1, 2008 and September 1, 2016 were retrospectively reviewed. The main outcomes of stone clearance, ERCP-related adverse events, and stone recurrence were analyzed. RESULTS: A total of 83 patients with previous Billroth II gastrectomy underwent ERCP in our center were reviewed. Forty-nine consecutive patients with previous Billroth II gastrectomy referred to EPBD for removal of CBD stones underwent 59 ERCP procedures were enrolled in the end. The overall successful CBD stones clearance was achieved in 42 patients (85.7%). ERCP-related adverse events was in 3 ERCP procedures (5.1%). Severe complications, including perforation and bleeding, were not observed. Six of 49 patients (12.2%) had stone recurrence after a median period of 22.5 months (range 6-71 months) from the end of stone removal treatment. Female [odds ratio (OR) = 11.352; 95% confidence interval (95% CI): 1.040-123.912; P = 0.046] and previous mechanical lithotripsy (OR = 13.423; 95% CI: 1.070-168.434; P = 0.044) were significantly associated with stone recurrence. CONCLUSIONS: At long-term follow-up, EPBD for removal of CBD stones appeared to be safe and effective in Billroth II gastrectomy patients. Female and previous mechanical lithotripsy may be risk factors for stone recurrence.

The effect of hypertonic saline and mannitol on coagulation in moderate traumatic brain injury patients.

BACKGROUND: Hyperosmolar therapy, using either hypertonic saline (HTS) or mannitol (MT), is considered the treatment of choice for intracranial hypertension, a disorder characterized by high intracranial pressure (ICP). However, hyperosmolar agents have been postulated to impair coagulation and platelet function. The aim of this study was to identify whether HTS and MT could affect coagulation in moderate traumatic brain injury (TBI) patients. METHODS: In this prospective and randomized double-blind study, we included adult patients with moderate TBI. Patients were divided into two groups according to the type of hypertonic solution administered. Group A patients received 20% MT and group B patients received 3% HTS. Rotational thromboelastometry (ROTEM) parameters were used to assess coagulation and platelet function. RESULTS: ROTEM parameters included CT (clotting time), CFT (clot formation time), maximum clot firmness (MCF) measured by MCF (EXTEM and INTEM), MCF (FIBTEM) and standard coagulation tests (p>0.05). No significant differences were found between the two groups. Moreover, ROTEM parameters did not show significant changes at different time points after administration of the hyperosmolar solutions (p>0.05). Conclusions Overall, use of 3% HTS and 20% MT for the control of ICP did not significantly affect patients' coagulation function. Therefore, hyperosmotic solution is safe and does not increase the risk of intracranial rebleeding.

Seizure After Cranioplasty: Incidence and Risk Factors.

BACKGROUND: To investigate clinical characteristics of postcranioplasty seizures (PCS) first observed after cranioplasty after decompressive craniectomy (DC) to treat traumatic brain injury and to define factors that increase PCS risk. METHODS: This retrospective study, covering the period between January 2008 and July 2015, compared PCS in postcranioplasty patients. Postcranioplasty seizures risk factors included diabetes mellitus, hypertension, time between DC and cranioplasty, duraplasty material, cranioplasty contusion location, electrocautery method, PCS type, and infection. Multivariate logistic regression analysis was performed and confidence intervals (CIs) were calculated (95% CI). RESULTS: Of 270 patients, 32 exhibited initial PCS onset postcranioplasty with 11.9% incidence (32/270). Patients fell into immediate (within 24 hours), early (from 1 to 7 days), and late (after 7 days) PCS groups with frequencies of 12, 5, and 15 patients, respectively. Generalized, partial, and mixed seizure types were observed in 13, 13, and 6 patients, respectively. Multivariate logistic regression analysis showed increased risk with increasing age (>50 years). Cranioplasty contusion location, precranioplasty deficits, duraplasty material, and monopolar electrocautery were predictive of PCS onset (P < 0.05). Increased DC to cranioplasty interval increased risk but was not statistically significant (P = 0.062). CONCLUSIONS: Understanding risk factors for PCS will benefit the management of cranioplasty patients.

Is ERCP both effective and safe for common bile duct stones removal in octogenarians? A comparative study.

BACKGROUND: Some studies have investigated the efficacy and safety of endoscopic retrograde cholangiopancreatography (ERCP) for octogenarians, but more and larger comparative studies are still needed. METHODS: From January 2008 to June 2011, patients who underwent ERCP for common bile duct stone removal were included and divided into three groups, based upon their age. Basic information, medical records, and ERCP operation notes were retrospectively reviewed. RESULTS: 868 patients were included, with 474 patients in Group 1 (<65 years old), 281 patients in Group 2 (≥65 years old and <80 years old), and 113 patients in Group 3 (≥80 years old). No difference was observed regarding the rate of complete stone removal and hospital stay among the three groups. Pancreatitis occurred more frequently in Group 1 than Group 3, and the incidence of pancreatitis in Group 2 had no statistical difference when compared with Group 1 or Group 3. The occurrence of biliary infection, hemorrhage, perforation, and other complications was not statistically different among the three groups. The mortality directly related to the ERCP procedure was zero (0). CONCLUSIONS: ERCP is an effective and safe therapeutic method for stone removal in octogenarians, and age per se should not be a contraindication to endoscopic intervention.

Benign fibrous histiocytoma of parietal bone: case report and review of the literature.

A benign fibrous histiocytoma with primary site of origin in the parietal bone has not yet been reported in the literature. We report here a case concerning a 12-year-old girl with a 14-month history of an enlarging parietal bone mass. The tumor was excised after removal of the cortical bone and resection of the tumor surrounding the cortical bone erosion using pre-plasticity titanium repair. Both postoperative histopathological examination and immunohistochemical analysis were consistent with a benign fibrous histiocytoma. No clinical or computed tomography (CT) radiological signs of tumor recurrence and/or metastasis were observed at 12 months. Although a primary benign fibrous histiocytoma of the parietal bone is a rare tumor, it should be considered as a potential diagnosis for any cranial tumor. Surgical intervention is the most effective treatment technique for a benign fibrous histiocytoma.

Surgical management of the patients with chronic subdural haematoma and contralateral subdural effusion: Operation or no-operation?

OBJECTIVE: Patients with chronic subdural haematoma and contralateral subdural effusion are rare after head injury. Surgery might reduce clinical progression of subdural effusion, but is not used routinely. This study aimed to investigate the effect of surgery on subdural effusion and clinical outcome. METHODS: A retrospective study was performed, comparing operation and non-operation in the patients with chronic subdural haematoma and contralateral subdural effusion, in a series of 47 patients divided into two groups. The operation group of 21 patients underwent bilateral surgery. The non-operation group of 26 patients underwent surgery on the side with chronic subdural haematoma. Neurological status was assessed by the Glasgow Coma score and Modified Rankin Scale score on admission and at follow-up. All cases underwent pre- and post-operative computed tomography scans. RESULTS: Pre-operative clinical and radiological data were similar in the two groups. The rate of subdural effusion progression was significantly lower in the operation group than in the non-operation group (p < 0.05). Thirteen cases (50%) in the non-operation group and three cases (14.3%) in the operation group had progression of subdural effusion to chronic subdural haematoma (p < 0.05). Chronic subdural haematoma recurrence rate, mortality and neurological recovery were similar, with no significant difference between groups. CONCLUSIONS: The patients benefitted from surgery for subdural effusion when they had chronic subdural haematoma and contralateral subdural effusion.

Minichromosome Maintenance (MCM) Family as potential diagnostic and prognostic tumor markers for human gliomas.

BACKGROUND: Gliomas are the most common type of all central nervous system tumors. Almost all patients diagnosed with these tumors have a poor prognostic outcome. We aimed to identify novel glioma prognosis-associated candidate genes. METHODS: We applied WebArrayDB software to span platform integrate and analyze the microarray datasets. We focused on a subset of the significantly up-regulated genes, the minichromosome maintenance (MCM) family. We used frozen glioma samples to predict the relationship between the expression of MCMs and patients outcome by qPCR and western blot. RESULTS: We found that MCMs expression was significantly up-regulated in glioma samples. MCM2-7 and MCM10 expressions were associated with WHO tumor grade. High MCM2 mRNA expression appeared to be strongly associated with poor overall survival in patients with high grade glioma. Furthermore, we report that MCM7 is strongly correlated with patient outcome in patients with WHO grade II-IV tumor. MCM3 expression was found to be up-regulated in glioma and correlated with overall survival in patients with WHO grade III tumor. MCM2, MCM3 and MCM7 expression levels were of greater prognostic relevance than histological diagnosis according to the current WHO classification system. CONCLUSIONS: High expression of MCM 2, MCM3 and MCM7 mRNA correlated with poor outcome and may be clinically useful molecular prognostic markers in glioma.

Gastrodin ameliorates neuroinflammation in Alzheimer's disease mice by inhibiting NF-κB signaling activation via PPARγ stimulation.

AIM: We investigated the effects and targets of gastrodin (GAS) for improving cognitive ability in Alzheimer's disease (AD). METHODS: The targets and mechanisms of GAS were analyzed by network pharmacology. Morris water and eight-arm radial mazes were used to detect the behaviors of 7-months-old APP/PS1 mice. The levels of IBA-1 and PPARγ were examined by histochemical staining, nerve cells were detected by Nissl staining, inflammatory cytokines were measured by ELISA, and protein expressions were monitored by Western blotting. The neurobehavioral effects of GAS on mice were detected after siRNA silencing of PPARγ. Microglia were cultured in vitro and Aß1-42 was used to simulate the pathology of AD. After treatment with GAS, the levels of inflammatory cytokines and proteins were assayed. RESULTS: Network pharmacological analysis revealed that PPARγ was the action target of GAS. By stimulating PPARγ, GAS inhibited NF-κB signaling activation and decreased neuroinflammation and microglial activation, thereby ameliorating the cognitive ability of AD mice. After silencing PPARγ, GAS could not further improve such cognitive ability. Cellular-level results demonstrated that GAS inhibited microglial injury, reduced tissue inflammation, and activated PPARγ. CONCLUSIONS: GAS can regulate microglia-mediated inflammatory response by stimulating PPARγ and inhibiting NF-κB activation, representing a mechanism whereby it improves the cognitive behavior of AD.

[Microsurgical treatment regimens of cavernous sinus hemangioma].

OBJECTIVE: To analyze the microsurgical treatment regimens of cavernous sinus hemangioma. METHODS: The microsurgical experiences were reviewed and analyzed for 17 cases of operatively and pathologically confirmed cavernous sinus cavernous hemangioma at our hospital from January 2008 to January 2012. There were 6 males and 11 females with an average age of 48.5 years. RESULTS: Among them, there were total (n = 14) and subtotal (n = 3) resection. And there was no occurrence of postoperative mortality. According to the results of imaging follow-up, total resection cases had no recurrence while subtotal residual tumor was progression-free after radiotherapy. Oculomotor, abducens and trigeminal nerves retained varying degrees of neurological function at 3-6 months postoperation. CONCLUSION: Based on the size of tumor and growth direction, appropriate surgical approaches may be selected. And a combination of skilled microsurgical techniques and proper resection may reduce bleeding and facilitate total tumor removal so as to reduce the degree of neurological deficits and improve the long-term postoperative quality-of-life.

The temporal dynamics of Large-Scale brain network changes in disorders of consciousness: A Microstate-Based study.

BACKGROUND AND OBJECTIVES: The resting-state brain is composed of several discrete networks, which remain stable for 10-100 ms. These functional microstates are considered the building blocks of spontaneous consciousness. Electroencephalography (EEG) microstate analysis may provide insight into the altered brain dynamics underlying consciousness recovery in patients with disorders of consciousness (DOC). We aimed to analyze microstates in the resting-state EEG source space in patients with DOC, the relationship between state-specific features and consciousness levels, and the corresponding patterns of microstates and functional networks. METHODS: We obtained resting-state EEG data from 84 patients with DOC (27 in a minimally conscious state [MCS] and 57 in a vegetative state [VS] or with unresponsive wakefulness syndrome). We conducted a microstate analysis of the resting-state (EEG) source space and developed a state-transition analysis protocol for patients with DOC. RESULTS: We identified seven microstates with distinct spatial distributions of cortical activation. Multivariate pattern analyses revealed that different functional connectivity patterns were associated with source-level microstates. There were significant differences in the microstate properties, including spatial activation patterns, temporal dynamics, state shifts, and connectivity construction, between the MCS and VS groups. DISCUSSION: Our findings suggest that consciousness depends on complex dynamics within the brain and may originate from the anterior cortex.

Cerebral glucagon-like peptide-1 receptor activation alleviates traumatic brain injury by glymphatic system regulation in mice.

AIM: We aimed to assess the effects of cerebral glucagon-like peptide-1 receptor (GLP-1R) activation on the glymphatic system and whether this effect was therapeutic for traumatic brain injury (TBI). METHODS: Immunofluorescence was employed to evaluate glymphatic system function. The blood-brain barrier (BBB) permeability, microvascular basement membrane, and tight junction expression were assessed using Evans blue extravasation, immunofluorescence, and western blot. Immunohistochemistry was performed to assess axonal damage. Neuronal apoptosis was evaluated using Nissl staining, terminal deoxynucleotidyl transferase-mediated dUTP nick end labeling (TUNEL) staining, and western blot. Cognitive function was assessed using behavioral tests. RESULTS: Cerebral GLP-1R activation restored glymphatic transport following TBI, alleviating BBB disruption and neuronal apoptosis, thereby improving cognitive function following TBI. Glymphatic function suppression by treatment using aquaporin 4 inhibitor TGN-020 abolished the protective effect of the GLP-1R agonist against cognitive impairment. CONCLUSION: Cerebral GLP-1R activation can effectively ameliorate neuropathological changes and cognitive impairment following TBI; the underlying mechanism could involve the repair of the glymphatic system damaged by TBI.

The accuracy of different mismatch negativity amplitude representations in predicting the levels of consciousness in patients with disorders of consciousness.

Introduction: The mismatch negativity (MMN) index has been used to evaluate consciousness levels in patients with disorders of consciousness (DoC). Indeed, MMN has been validated for the diagnosis of vegetative state/unresponsive wakefulness syndrome (VS/UWS) and minimally conscious state (MCS). In this study, we evaluated the accuracy of different MMN amplitude representations in predicting levels of consciousness. Methods: Task-state electroencephalography (EEG) data were obtained from 67 patients with DoC (35 VS and 32 MCS). We performed a microstate analysis of the task-state EEG and used four different representations (the peak amplitude of MMN at electrode Fz (Peak), the average amplitude within a time window -25- 25 ms entered on the latency of peak MMN component (Avg for peak ± 25 ms), the average amplitude of averaged difference wave for 100-250 ms (Avg for 100-250 ms), and the average amplitude difference between the standard stimulus ("S") and the deviant stimulus ("D") at the time corresponding to Microstate 1 (MS1) (Avg for MS1) of the MMN amplitude to predict the levels of consciousness. Results: The results showed that among the four microstates clustered, MS1 showed statistical significance in terms of time proportion during the 100-250 ms period. Our results confirmed the activation patterns of MMN through functional connectivity analysis. Among the four MMN amplitude representations, the microstate-based representation showed the highest accuracy in distinguishing different levels of consciousness in patients with DoC (AUC = 0.89). Conclusion: We discovered a prediction model based on microstate calculation of MMN amplitude can accurately distinguish between MCS and VS states. And the functional connection of the MS1 is consistent with the activation mode of MMN.

Single-ion chelation strategy for synthesis of monodisperse Pd nanoparticles anchored in MOF-808 for highly efficient hydrogenation and cascade reactions.

Ultrafine Pd nanoparticles are prepared using a single-ion precursor on a MOF-808 carrier. The ligand 2,3-pyrazinedicarboxylic acid (Pza) is dispersed in porous MOF-808 via grafting on formic acid sites, and thus Pd2+ ions are chelated by Pza to form a new single-ion precursor Pd@MOF-808-Pza. Then a Pd-nano@MOF-808-Pza catalyst is prepared by direct reduction of this precursor using NaBH4. Material characterization reveals the homogeneous dispersion of 3-6 nm Pd nanoparticles within the MOF-808 matrix. Pd-nano@MOF-808-Pza exhibits excellent catalytic activity in the hydrogenation of unsaturated nitrogen-containing compounds, and other typical reactions, such as the Knoevenagel condensation, Suzuki/Heck cross-coupling, and hydrogen tandem reactions. In addition, density functional theory (DFT) calculations are carried out to elucidate the chelation of Pd2+ ions by Pza on MOF-808 and propose mechanisms of hydrogenation reactions. This work provides an effective reduction catalyst, and more importantly, a single-ion chelation strategy for design and synthesis of metal supported catalysts.

Self-assembled mononuclear complexes: open metal sites and inverse dimension-dependent catalytic activity for the Knoevenagel condensation and CO2 cycloaddition.

To lessen the greenhouse effect, measures such as improving the recovery of crude oil and converting carbon dioxide (CO2) into valuable chemicals are necessary to create a sustainable low-carbon future. To this end, the development of efficient new oil-displacing agents and CO2 conversion has aroused great interest in both academia and industry. The Knoevenagel condensation and CO2 cycloaddition are the key reactions to solve the above problems. Four Cu- or Zn-based molecular complexes built from different ligands possessing hydrophilic-hydrophobic layers and different dimensionalities were chosen as solid catalysts for this study. Structural analysis revealed the presence of hydrophilic-hydrophobic layers and open metal sites in the low-dimensional complexes. To obtain deep insight into the reaction mechanism, first-principles density functional theory (DFT) calculations were carried out. These calculations confirmed that in the Knoevenagel condensation reaction, the final formation of benzylidenemalononitrile is the rate-determining step (an energy barrier (ΔE) value of 73.2 kJ mol-1). The zero-dimensional (0D) Cu molecular complex with unsaturated metal centers, hydrophilic and hydrophobic layers, exhibited higher catalytic activity (yield: 100%, temperature: room temperature, and time: 2 h) compared with one- and two-dimensional Cu complexes. In the presence of a 0D Zn complex co-catalyzed with Br- in the CO2 cycloaddition reaction, the ΔE value reduces to 35.5 kJ mol-1 for the ring opening of styrene oxide (SO), which is significantly lower than Br- catalyzed (80.9 kJ mol-1) reactions. The roles of unsaturated metal centers, hydrophilic-hydrophobic layers and dimensionality in the Knoevenagel condensation and CO2 cycloaddition were explained in the results of structure-activity relationships.

Brain re-expansion predict the recurrence of unilateral CSDH: A clinical grading system.

Objective: Assessing the risk of postoperative recurrence of chronic subdural hematoma (CSDH) is a clinical focus. To screen the main factors associated with the perioperative hematoma recurrence. The brain re-expansion is the core factor of recurrence. A clinical prognostic scoring system was also proposed. Methods: We included 295 patients with unilateral CSDH as the training group for modeling. Factors predicting postoperative recurrence requiring reoperation (RrR) were determined using univariate and multivariate regression analyses, and bivariate Pearson correlation coefficient analysis was used to exclude related factors. Receiver operating characteristic curve analysis evaluates the ability of main factors to predict RrR and determines the cut-off value of brain re-expansion rate. We developed a prognostic scoring system and conducted preliminary verification. A verification group including 119 patients with unilateral CSDH was used to verify the grading systems. Results: The key factors for predicting unilateral CSDH recurrence were cerebral re-expansion rate (≤ 40%) at postoperative days 7-9 (OR 25.91, p < 0.001) and the preoperative CT density classification (isodense or hyperdense, or separated or laminar types) (OR 8.19, p = 0.007). Cerebral atrophy played a key role in brain re-expansion (OR 2.36, p = 0.002). The CSDH prognostic grading system ranged from 0 to 3. An increased score was associated with a more accurate progressive increase in the RrR rate (AUC = 0.856). Conclusions: Our prognostic grading system could screen clinically high-risk RrR patients with unilateral CSDH. However, increased attention should be paid to brain re-expansion rate after surgery in patients with CSDH.