ATX1 and HUB1/2 promote recruitment of the transcription elongation factor VIP2 to modulate the floral transition in Arabidopsis.

Histone 2B ubiquitination (H2Bub) and trimethylation of H3 at lysine 4 (H3K4me3) are associated with transcription activation. However, the function of these modifications in transcription in plants remains largely unknown. Here, we report that coordination of H2Bub and H3K4me3 deposition with the binding of the RNA polymerase-associated factor VERNALIZATION INDEPENDENCE2 (VIP2) to FLOWERING LOCUS C (FLC) modulates flowering time in Arabidopsis. We found that RING domain protein HISTONE MONOUBIQUITINATION1 (HUB1) and HUB2 (we refer as HUB1/2), which are responsible for H2Bub, interact with ARABIDOPSIS TRITHORAX1 (ATX1), which is required for H3K4me3 deposition, to promote the transcription of FLC and repress the flowering time. The atx1-2 hub1-10 hub2-2 triple mutant in FRIGIDIA (FRI) background displayed early flowering like FRI hub1-10 hub2-2 and overexpression of ATX1 failed to rescue the early flowering phenotype of hub1-10 hub2-2. Mutations in HUB1 and HUB2 reduced the ATX1 enrichment at FLC, indicating that HUB1 and HUB2 are required for ATX1 recruitment and H3K4me3 deposition at FLC. We also found that the VIP2 directly binds to HUB1, HUB2, and ATX1 and that loss of VIP2 in FRI hub1-10 hub2-2 and FRI atx1-2 plants resulted in early flowering like that observed in FRI vip2-10. Loss of function of HUB2 and ATX1 impaired VIP2 enrichment at FLC, and reduced the transcription initiation and elongation of FLC. In addition, mutations in VIP2 reduced HUB1 and ATX1 enrichment and H2Bub and H3K4me3 levels at FLC. Together, our findings revealed that HUB1/2, ATX1, and VIP2 coordinately modulate H2Bub and H3K4me3 deposition, FLC transcription, and flowering time.

Periselectivity and ambimodal transition states in cycloadditions of tetrachloro-o-benzoquinone with 6,6-dimethylfulvene.

The reaction mechanism of cycloadditions of tetrachloro-o-benzoquinone with 6,6-dimethylfulvene were systematically investigated with density functional theory calculations. It was found that conditional primary interactions stabilize the ambimodal transition states in the endo pathways. Ambimodal transition states lead to [6 + 4]/[4 + 2] adducts or [4 + 2]/[2 + 4] adducts, which interconvert through 3,3-sigmatropic shift reactions. The substituent effects on periselectivity were also investigated.

Nucleation-Inhibited Emulsion Interfacial Assembled Polydopamine Microvesicles as Artificial Antigen-Presenting Cells.

Albeit microemulsion systems have emerged as efficient platforms for fabricating tunable nano/microstructures, lack of understanding on the emulsion-interfacial assembly hindered the control of fabrication. Herein, a nucleation-inhibited microemulsion interfacial assembly method is proposed, which deviates from conventional interfacial nucleation approaches, for the synthesis of polydopamine microvesicles (PDA MVs). These PDA MVs exhibit an approximate diameter of 1 µm, showcasing a pliable structure reminiscent of cellular morphology. Through modifications of antibodies on the surface of PDA MVs, their capacity as artificial antigen presentation cells is evaluated. In comparison to solid nanoparticles, PDA MVs with cell-like structures show enhanced T-cell activation, resulting in a 1.5-fold increase in CD25 expression after 1 day and a threefold surge in PD-1 positivity after 7 days. In summary, the research elucidates the influence of nucleation and interfacial assembly in microemulsion polymerization systems, providing a direct synthesis method for MVs and substantiating their effectiveness as artificial antigen-presenting cells.

Predictive value of cytokines combined with human neutrophil lipocalinin acute ischemic stroke-associated pneumonia.

OBJECTIVE: To explore the predictive value of interleukin-6 (IL-6) combined with human neutrophil lipocalin (HNL) of stroke-associated pneumonia (SAP) in patients who were diagnosed with acute ischemic stroke (AIS). METHODS: 108patients were divided into two groups: pneumonia group (52 cases) and non-pneumonia group (56 cases), according to whether the patients developed SAP within 7 days of admission. General information was compared between the two groups, like age, gender, history of hypertension, diabetes mellitus, cardiovascular disease, dysphagia, smoking and alcoholhistory. Clinical data were recorded and compared, including lipid profile, interleukin-6 (IL-6), homocysteine (Hcy), National Institutes of Health Stroke Scale (NIHSS) score, and HNL. Multivariate Logistic regression analysis was used to screen the risk factors of AIS-AP, and the predictive value of IL-6 and HNL alone and in combination was evaluated by receiver operating characteristic curve (ROC curve). RESULTS: Logistic regression analysis showed that dysphagia (OR,0.018; 95% CI, 0.001 ~ 0.427; P = 0.013), increased NIHSS scores(OR,0.012; 95% CI, 0.000 ~ 0.434; P = 0.016), and high levels of IL-6 (OR,0.014; 95% CI, 0.000 ~ 0.695; P = 0.032)and HNL (OR,0.006; 95% CI, 0.000 ~ 0.280; P = 0.009) were independent risk factors for SAP with significant difference (all P < 0.05). According to the ROC curve analysis of IL-6, the area under the curve (AUC) was 0.881 (95% CI: 0.820 ~ 0.942), and the optimal cutoff value was 6.89 pg/mL with the sensitivity of 73.1% and specificity of 85.7%. As for the ROC curve analysis of HNL, the AUC was 0.896 (95% CI: 0.839 ~ 0.954), and the best cutoff value was 99.66ng/mL with the sensitivity of 76.9% and specificity of 89.3%. The AUC of the combination of IL-6 and HNL increased to 0.952 (95% CI: 0.914 ~ 0.989), and the sensitivity and specificity increased to 80.8% and 92.9%, respectively. CONCLUSION: In this research, the levels of IL-6 ≥ 6.89 pg/mL and HNL ≥ 99.66ng/mL were considered as risk factors for AIS patients complicated with SAP. The combined detection had higher predictive value for patients with SAP, which may help to identify who were in highrisk.

Clinical comparative analysis of 3D printing-assisted extracorporeal pre-fenestration and Castor integrated branch stent techniques in treating type B aortic dissections with inadequate proximal landing zones.

BACKGROUND: This study aims to compare the clinical effects of two distinct surgical approaches, namely 3D printing-assisted extracorporeal pre-fenestration and Castor integrated branch stent techniques, in treating patients with Stanford type B aortic dissections (TBAD) characterized by inadequate proximal landing zones. METHODS: A retrospective analysis was conducted on 84 patients with type B aortic dissection (TBAD) who underwent thoracic endovascular aortic repair (TEVAR) with left subclavian artery (LSA) reconstruction at our center from January 2022 to July 2023. Based on the different surgical approaches, the patients were divided into two groups: the group assisted by 3D printing for extracorporeal pre-fenestration (n = 44) and the group using the castor integrated branch stent (n = 40). Clinical indicators: including general patient information, operative time, surgical success rate, intraoperative and postoperative complication rates, re-intervention rate, and mortality, as well as postoperative aortic remodeling, were compared between the two groups. The endpoint of this study is the post-TEVAR mortality rate in patients. RESULTS: The surgical success rate and device deployment success rate were 100% in both groups, with no statistically significant difference (P > 0.05). However, the group assisted by 3D printing for extracorporeal pre-fenestration had a significantly longer operative time (184.20 ± 54.857 min) compared to the group using the castor integrated branch stent (152.75 ± 33.068 min), with a statistically significant difference (t = 3.215, p = 0.002, P < 0.05). Moreover, the incidence of postoperative cerebral infarction and beak sign was significantly lower in the group assisted by 3D printing for extracorporeal pre-fenestration compared to the castor-integrated branch stent group, demonstrating statistical significance. There were no significant differences between the two groups in terms of other postoperative complication rates and aortic remodeling (P > 0.05). Notably, computed tomography angiography images revealed the expansion of the vascular true lumen and the reduction of the false lumen at three specified levels of the thoracic aorta. The follow-up duration did not show any statistically significant difference between the two groups (10.59 ± 4.52 vs. 9.08 ± 4.35 months, t = 1.561, p = 0.122 > 0.05). Throughout the follow-up period, neither group experienced new endoleaks, spinal cord injuries, nor limb ischemia. In the castor-integrated branch stent group, one patient developed a new distal dissection, prompting further follow-up. Additionally, there was one case of mortality due to COVID-19 in each group. There were no statistically significant differences between the two groups in terms of re-intervention rate and survival rate (P > 0.05). CONCLUSION: Both 3D printing-assisted extracorporeal pre-fenestration TEVAR and castor-integrated branch stent techniques demonstrate good safety and efficacy in treating Stanford type B aortic dissection with inadequate proximal anchoring. The 3D printing-assisted extracorporeal pre-fenestration TEVAR technique has a lower incidence of postoperative cerebral infarction and beak sign, while the castor-integrated branch stent technique has advantages in operative time.

Vernalization attenuates dehydration tolerance in winter-annual Arabidopsis.

In winter-annual plants, exposure to cold temperatures induces cold tolerance and accelerates flowering in the following spring. However, little is known about plant adaptations to dehydration stress after winter. Here, we found that dehydration tolerance is reduced in winter-annual Arabidopsis (Arabidopsis thaliana) after vernalization. Winter-annual Arabidopsis plants with functional FRIGIDA (FRI) exhibited high dehydration tolerance, with small stomatal apertures and hypersensitivity to exogenous abscisic acid. Dehydration tolerance and FLOWERING LOCUS C (FLC) transcript levels gradually decreased with prolonged cold exposure in FRI plants. FLC directly bound to the promoter of OPEN STOMATA1 (OST1) and activated OST1 expression. Loss of FLC function resulted in decreased dehydration tolerance and reduced OST1 transcript levels. FLC and OST1 act in the same dehydration stress pathway, with OST1 acting downstream of FLC. Our study provides insights into the mechanisms by which FRI modulates dehydration tolerance through the FLC-OST1 module. Our results suggest that winter-annual Arabidopsis integrates dehydration tolerance and flowering time to adapt to environmental changes from winter to spring.

Oxygen therapy accelerates apoptosis induced by selenium compounds via regulating Nrf2/MAPK signaling pathway in hepatocellular carcinoma.

Selenium has good antitumor effects in vitro, but the hypoxic microenvironment in solid tumors makes its clinical efficacy unsatisfactory. We hypothesized that the combination with oxygen therapy might improve the treatment efficacy of selenium in hypoxic tumors through the changes of redox environment. In this work, two selenium compounds, Na2SeO3 and CysSeSeCys, were selected to interrogate their therapeutic effects on hepatocellular carcinoma (HCC) under different oxygen levels. In tumor-bearing mice, both selenium compounds significantly inhibited the tumor growth, and combined with oxygen therapy further reduced the tumor volume about 50 %. In vitro HepG2 cell experiments, selenium induced autophagy and delayed apoptosis under hypoxia (1 % O2), while inhibited autophagy and accelerated apoptosis under hyperoxia (60 % O2). We found that, in contrast to hypoxia, the hyperoxic environment facilitated the H2Se, produced by the selenium metabolism in cells, to be rapidly oxidized to generate H2O2, leading to inhibit the expression level of Nrf2 and to increase that of phosphorylation of p38 and MKK4, resulting in inhibiting autophagy and accelerating apoptosis. Once the Nrf2 gene was knocked down, selenium compounds combined with hyperoxia treatment would further activate the MAPK signaling pathway and further increase apoptosis. These findings highlight oxygen can significantly enhance the anti-HCC effect of selenium compounds through regulating the Nrf2 and MAPK signaling pathways, thus providing novel therapeutic strategy for the hypoxic tumors and pave the way for the application of selenium in clinical treatment.

Computational Determination of the Mechanism of the Palladium-Catalyzed Domino Reaction of ortho-Iodostyrene, Oxanorbornadiene, and Phenylboronic Acid.

The palladium-catalyzed three-component domino reaction of ortho-iodostyrene, 2,3-dicarbomethoxy-7-oxanorbornadiene (ONBD), and phenylboronic acid discovered by the Lautens group provides a convenient method to synthesize indenes derivatives. Herein, density functional theory (DFT) calculations were employed to explore the detailed mechanism of this domino reaction. The computational results suggest that the alkene-insertion-first and the transmetalation-first mechanisms are competitive, and the former mechanism is slightly more favorable because of the difficult intramolecular alkene insertion of the alkyl-PdII-aryl than alkyl-PdII-I complex. Further analysis on substituents of ONBD unveils the impacts of noncovalent interactions and electronic effect on the rate-determining retro-Diels-Alder process. The understanding of this domino reaction has important implications for developing a novel palladium-catalyzed domino reaction with a retro-Diels-Alder strategy.

Computational Elucidation on the Conformational Control of Selectivity in Intramolecular Ring-Closing Metathesis vs Intermolecular Homometathesis.

The ring-closing metathesis reaction of diene plays an important role in the construction of cyclic compounds. In this research, density functional theory (DFT) calculations were conducted to elucidate the mechanisms and origins of the selectivity of ring-closing metathesis and homometathesis. The computational results suggest that the selectivity is determined by the substrate conformation. For the ester-tethered substrate, the homometathesis is more favorable, due to the planar structure of ester facilitating the conjugative effect of the formed E-homometathesis product. For the amide-tethered substrate, the ring-closing metathesis product is the only observed product because the steric hindrance of N-substituents disfavors homometathesis.

Rapid and sensitive detection of chlordimeform in cucumber and tomato samples using an immunochromatographic assay.

Chlordimeform (CDM) is a broad-spectrum and highly effective insecticide and acaricide used to control pests in agriculture. We produced two monoclonal antibodies (mAbs) against CDM and developed an immunochromatographic assay to screen CDM in cucumbers and tomatoes. MAb 4A3 had high sensitivity with a 50% inhibitory concentration of 0.287 ng mL-1. The assay had a cut-off value of 25 µg kg-1 and a visual limit of detection (vLOD) of 1 µg kg-1 in cucumbers and a cut off value of 50 µg kg-1 and a vLOD of 2.5 µg kg-1 in tomatoes. The calculated limit of detection (cLOD) in cucumbers and tomatoes was 0.115 µg kg-1 and 0.215 µg kg-1, respectively. The recovery rates were 97.9% to 106.9% for cucumbers and 97.8% to 107.4% for tomatoes, consistent with the results obtained from indirect competitive ELISA. Our findings showed that the immunochromatographic assay is an efficient and accurate method for CDM detection in cucumbers and tomatoes.

Impacts of a bacterial algicide on metabolic pathways in Chlorella vulgaris.

Chlorella is a dominant species during harmful algal blooms (HABs) worldwide, which bring about great environmental problems and are also a serious threat to drinking water safety. Application of bacterial algicides is a promising way to control HABs. However, the identified bacterial algicides against Chlorella and the understanding of their effects on algal metabolism are very limited. Here, we isolated a novel bacterium Microbacterium paraoxydans strain M1 that has significant algicidal activities against Chlorella vulgaris (algicidal rate 64.38 %, at 120 h). Atrazine-desethyl (AD) was then identified from strain M1 as an effective bacterial algicide, with inhibition or algae-lysing concentration values (EC50) of 1.64 µg/mL and 1.38 µg/mL, at 72 h and 120 h, respectively. LAD (2 µg/mL AD) or HAD (20 µg/mL AD) causes morphology alteration and ultrastructure damage, chlorophyll a reduction, gene expression regulation (for example, psbA, 0.05 fold at 24 h, 2.97 fold at 72 h, and 0.23 fold of the control in HAD), oxidative stress, lipid oxidation (MDA, 2.09 and 3.08 fold of the control in LAD and HAD, respectively, at 120 h) and DNA damage (average percentage of tail DNA 6.23 % at 120 h in HAD, slight damage: 5∼20 %) in the algal cells. The impacts of AD on algal metabolites and metabolic pathways, as well as the algal response to the adverse effects were investigated. The results revealed that amino acids, amines, glycosides and urea decreased significantly compared to the control after 24 h exposure to AD (p < 0.05). The main up-regulated metabolic pathways implied metabonomic resistance and defense against osmotic pressure, oxidative stress, photosynthesis inhibition or partial cellular structure damage, such as phenylalanine metabolism, arginine biosynthesis. The down-regulated glycine, serine and threonine metabolism is a major lead in the algicidal mechanism according to the value of pathway impact. The down-regulated glycine, and serine are responsible for the downregulation of glyoxylate and dicarboxylate metabolism, aminoacyl-tRNA biosynthesis, glutathione metabolism, and sulfur metabolism, which strengthen the algae-lysing effect. It is the first time to highlight the pivotal role of glycine, serine and threonine metabolism in algicidal activities, which provided a new perspective for understanding the mechanism of bacterial algicides exerting on algal cells at the metabolic level.

3D Printing-Assisted versus Conventional Extracorporeal Fenestration Tevar for Stanford Type B Arteries Dissection with Undesirable Proximal Anchoring Zone: Efficacy Analysis.

BACKGROUND: To compare the outcomes of two Thoracic Endovascular Aortic Repair (TEVAR) techniques of Left Subclavian Artery (LSA) reconstruction for Stanford Type B Aortic Dissection (TBAD) patients with undesirable proximal anchoring zone. METHODS: We retrospectively reviewed 57 patients with TBAD who underwent either three dimensional (3D)-printing-assisted extracorporeal fenestration (n = 32) or conventional extracorporeal fenestration (n = 25) from December 2021 to January 2023. We compared their demographic characteristics, operative time, technical success rate, complication rate, secondary intervention rate, mortality rate, and aortic remodeling. RESULTS: Compared with the conventional group, the 3D-printing-assisted group had a significantly shorter operative time (147.84 ± 33.94 min vs. 223.40 ± 65.93 min, p < 0.001), a significantly lower rate of immediate endoleak (3.1% vs. 24%, p = 0.048) and a significantly higher rate of true lumen diameter expansion in the stent-graft segment (all p < 0.05), but a significantly longer stent graft modification time (37.63 ± 2.99 min vs. 28.4 ± 2.12 min, p < 0.001). There were no significant differences in other outcomes between the two groups (p > 0.05). The degree of false lumen thrombosis was higher in the stent-graft segment than in the non-stent-graft segment in both groups and the difference was statistically significant (X2 = 5.390, 4.878; p = 0.02, 0.027). CONCLUSIONS: Both techniques are safe and effective for TBAD with an undesirable proximal landing zone. The 3D-printing-assisted extracorporeal fenestration TEVAR technique has advantages in operative time, endoleak risk, and aortic remodeling, while the traditional extracorporeal fenestration TEVAR technique has advantages in stent modification.

Elemental composition and microbial community differences between wastewater treatment plant effluent and local natural surface water: A Zhengzhou city study.

Wastewater treatment plant (WWTP) effluent is discharged into rivers as supplemental water, which may result in ecological risk. This study compares the element composition and microbial community of WWTP effluent and natural surface water (NSW) and reveals the potential ecological risk of WWTP effluent discharge. Twenty recently upgraded WWTPs and three relatively large reservoirs in Zhengzhou city, China, were selected. The contents of N, P, S, K, Ca, Mg, B, Si, Na, Fe, Mn, Co, Ni and Sn were significantly higher in WWTP effluent than in NSW, while those of Mo, V, Pb and Cd were significantly lower. There was no significant difference between WWTP effluent and NSW in terms of the element imbalance index (IMI) (representing the extent of imbalance of element proportions) relative to the class IV surface water quality standard (the control standard for most Chinese rivers). The macronutrient IMI relative to the Hoagland formula was significantly lower in WWTP effluent than in NSW, and WWTP effluent discharge could significantly lower this index in NSW; this may be an important cause of primary productivity explosion. The microbial diversity was significantly higher in WWTP effluent than in NSW. The predicted relative abundances of mobile genetic elements and oxidative-stress-tolerant phenotypes were significantly higher in WWTP effluent than in NSW, whereas the abundance of gram-negative phenotypes was significantly lower, and that of potential pathogenic phenotypes was slightly lower. The effluent from upgraded WWTPs exhibited a low risk of pathogen diffusion but a high risk of antibiotic resistance gene diffusion. The element composition and microbial community should be considered when evaluating the ecological risk of WWTP effluent discharge.

Fine mapping of a major QTL qPA7-1 for low hydrocyanic acid content in sorghum-sudangrass hybrid.

The purpose of this study was to study the genetic mechanism of low hydrocyanic acid (HCN) content. The segregation of HCN content trait in fresh stems and leaves was determined in the sorghum (Sorghum bicolor (L.) Moench)-sudangrass (Sorghum sudanense (Piper) Stapf) hybrid F2 population (N = 1200), also used to detect a quantitative trait locus (QTL) for HCN content. Our hypothesis was that the additive effect of QTL was negative, showing that QTL was associated with low HCN. In the present research, a total of 11 simple sequence repeats (SSR) polymorphic primers were screened, and four SSR markers associated with low HCN content were developed based on the bulked segregant analysis method. A high-resolution genetic linkage group of the previously known qPA7-1 locus of the low HCN trait was constructed by analyzing different populations, families, and recombinants. Then, the QTL qPA7-1 of sorghum-sudangrass hybrid was fine-mapped to a 203.6 kb region between markers SORBI4G4-120 and SORBI4G4-680, and seven candidate genes for low HCN were predicted in this region based on sequence comparison with the sorghum reference genome. According to gene annotation, the candidate genes related to low HCN content may be different from those involved in the known regulation mode of sorghum dhurrin biosynthesis and metabolism.

Nickel/Photoredox-Catalyzed Enantioselective Reductive Cross-Coupling between Vinyl Bromides and Benzyl Chlorides.

A visible-light-promoted nickel/photoredox-catalyzed reductive cross-coupling reaction between vinyl bromides and benzyl chlorides is reported. A diverse array of enantioenriched allylic centers containing products could be achieved in good yields (up to 90%) and high enantioselectivities (up to 95% ee). The mechanistic studies show that this reductive cross-coupling involves a radical pathway.

Effect of wastewater treatment plant discharge on the bacterial community in a receiving river.

The effluent of wastewater treatment plants (WWTPs) is an important water resource for some rivers in regions with relatively low precipitation, which may pose ecological risks. Various pollutants and microorganisms are discharged into rivers, along with the WWTP effluent, but this process has not been thoroughly studied. The objective of this study was to evaluate the effect of WWTP effluent on the bacterial community in the sediment and water column of an urban river and to identify the relationship between the total and active bacterial communities. Five sites were sampled in the river, including the most upstream site of the river (Up-most), 200 m upstream of the WWTP (Up-200), at the point of effluent discharge of the WWTP (Eff-pl) and 50 m (Down-50) and 1000 m (Down-1000) downstream of the WWTP. Compared with the two upstream sites (Up-most and Up-200), the bacterial species composition of Eff-pl was significantly different (p < 0.05) in both the sediment and water columns, while the bacterial species composition at Down-1000 was significantly different (p < 0.05) in the sediment but not in the water. The relative abundance of Proteobacteria, Actinobacteriota and Verrucomicrobiota was significantly different (p < 0.05) at Eff-pl in both the sediment and water columns compared with that at the upstream sites. The shared bacterial species between the DNA and RNA 16 S rRNA analyses were only 45.5-62.2% and 43.2-52.3% for the sediment and water, respectively. Accordingly, WWTP effluent drainage significantly alters (p < 0.05) the bacterial composition in the receiving river but can be recovered in water within a short distance. However, in sediment, a longer recovery space is probably needed. Analyses of the combination of total and active bacterial compositions are recommended to evaluate the ecological consequences of WWTP effluent drainage on the bacterial composition.

Influence of anodized titanium abutments on the esthetics of the peri-implant soft tissue: A clinical study.

STATEMENT OF PROBLEM: The grayish appearance of a titanium abutment discolors the peri-implant soft tissue, especially if the gingiva is thin. Whether an anodized titanium abutment can prevent the discoloration is unclear. PURPOSE: The purpose of this clinical study was to investigate the color change of peri-implant soft tissue surrounding a titanium abutment that had been colored by anodic oxidation. MATERIAL AND METHODS: Commercially available titanium abutments were anodized to form a gold and pink titanium abutment and formed the experimental groups. Unanodized titanium and zirconia abutment were used as the control groups. Four types of abutments were fabricated for each participant who received dental implants in the anterior maxilla. The abutments and corresponding definitive crowns were inserted, and the color of the peri-implant soft tissue and contralateral gingiva were measured with a spectrophotometer. The thickness of the peri-implant soft tissue was recorded after probing with an endodontic file. RESULTS: Eleven participants were included in this study. The color differences caused by all tested abutments were higher than the critical threshold of ΔE=3.7. The mean color difference (ΔE), from low to high, was the zirconia, pink-anodized titanium, gold-anodized titanium, and unanodized titanium abutment; their values of (ΔE) were 6.81, 7.63, 7.90, and 8.74, respectively. The mean thickness of the peri-implant soft tissue was 2.41 ±0.52 mm. CONCLUSIONS: Within the limitation of the small sample size in this study, the gold-anodized and pink-anodized titanium abutment achieved better esthetics for peri-implant soft tissue than the unanodized titanium abutment. Zirconia was the optimal abutment material for the esthetic region.

Quantum Mechanical-Based Stability Evaluation of Crystal Structures for HIV-Targeted Drug Cabotegravir.

The long-acting parenteral formulation of the HIV integrase inhibitor cabotegravir (GSK744) is currently being developed to prevent HIV infections, benefiting from infrequent dosing and high efficacy. The crystal structure can affect the bioavailability and efficacy of cabotegravir. However, the stability determination of crystal structures of GSK744 have remained a challenge. Here, we introduced an ab initio protocol to determine the stability of the crystal structures of pharmaceutical molecules, which were obtained from crystal structure prediction process starting from the molecular diagram. Using GSK744 as a case study, the ab initio predicted that Gibbs free energy provides reliable further refinement of the predicted crystal structures and presents its capability for becoming a crystal stability determination approach in the future. The proposed work can assist in the comprehensive screening of pharmaceutical design and can provide structural predictions and stability evaluation for pharmaceutical crystals.

Depletion of multidrug-resistant uropathogenic Escherichia coli BC1 by ebselen and silver ion.

Ebselen, an organo-selenium compound with well-characterized toxicology and pharmacology, recently exhibited potent antibacterial activity against glutathione (GSH)-negative bacteria by disrupting redox homeostasis. In this paper, we show that ebselen and silver ion in combination exert strong bactericidal activity against multidrug-resistant (MDR) uropathogenic Escherichia coli (UPEC) BC1, a model MDR GSH-positive bacterium. The mechanisms were found to involve consumption of total intracellular GSH and inhibition of thioredoxin reductase activity, which was highly related to reactive oxygen species up-regulation. Furthermore, the therapeutic efficacy of ebselen and silver ion against UPEC-induced cystitis was assessed in a mouse model. Treatment with ebselen and silver ion significantly reduced bacterial loads, down-regulated the expression levels of tumour necrosis factor-α (TNF-α) and interferon-γ (IFN-γ) on-site and decreased white/red blood cell counts in mild cystitis model mice, which demonstrated the anti-inflammatory property of these agents. In addition, ebselen and silver ion also exhibited significantly high protective ability (100%) against acute cystitis infections. These results together may lay the foundation for further analysis and development of ebselen and silver ion as antibacterial agents for treatment of MDR UPEC infections.

Superconducting and Superhard Ice.

Superconducting and superhard materials are essential for a myriad of scientific, biomedical and industrial applications. The contradiction between covalent bonds in superhard materials and metallic bonds in superconductors makes superconductivity and superhardness in the same material a very interesting and precious effect. Their abilities of zero-resistance and anti-pressure stem from the relationship between the crystal structure, chemical composition, and microstructure. The complexity of this interdependence limits researchers to conduct comprehensive experimental investigations, but can be supported by the theoretical calculations. Here, we report a general ab initio computational method to study three ice structures (Pmc21 , P21 and C2/m) and predict their phase transitions quantitatively at terapascal pressure. We predict that the ice structure will become a superhard material above 1.3 TPa (corresponding to P21 and C2/m), and turn into a superconductor above 5.0 TPa (corresponding to C2/m) with a critical temperature of 1.782 K. The proposed work benefits the applications of low temperature superconductors in high energy physics and fusion research and provides opportunities to advance the development of superconducting and superhard materials through computation.