Effect of alveolar ridge preservation at periodontally compromised molar extraction sockets: A retrospective cohort study.

BACKGROUND: To date, the clinical evidence regarding the effectiveness of alveolar ridge preservation (ARP) in restricting alveolar bone height and width change after extraction at periodontally compromised molar extraction sockets still remains controversial. This retrospective cohort study aims to evaluate the effect of ARP in molars extracted for periodontal reasons. METHODS: Retrospective data were collected from patient electronic records from January 2019 to December 2023. Patients with Stage III/IV periodontitis who underwent extraction of molars for periodontal reasons were screened for eligibility. The outcomes included the horizontal and vertical dimensions of alveolar bone. The need for additional augmentation procedure during implantation was also evaluated. A linear regression model was used to adjust for known confounders. RESULTS: A total of 80 sockets were included in this study, of which 27 sockets received ARP therapy after extraction while 53 sockets experienced natural healing (NH). ARP resulted in significantly less bone height change in the periodontally compromised molar sites compared to the NH group (p < 0.001). In sockets displaying a height disparity of >2 mm between the buccal and palatal/lingual walls, the ARP group exhibited advantageous outcomes in terms of ridge width change, surpassing the NH group (p = 0.004). Moreover, the percentage for additional augmentation was significantly reduced in the ARP compared to the NH group (p = 0.006). Age, sex, smoking, jaw, location, and buccal wall thickness did not show any significant effect on bone height change. CONCLUSION: ARP had benefits on limiting ridge resorption subsequent to molar extraction for periodontal reasons.

Prognostic and Immunotherapeutic Predictive Value of CAD Gene in Hepatocellular Carcinoma: Integrated Bioinformatics and Experimental Analysis.

Hepatocellular carcinoma (HCC) is a common type of cancer that ranks first in cancer-associated death worldwide. Carbamoyl-phosphate synthetase 2, aspartate transcarbamylase, and dihydroorotase (CAD) are the key components of the pyrimidine pathway, which promotes cancer development. However, the function of CAD in HCC needs to be clarified. In this study, the clinical and transcriptome data of 424 TCGA-derived HCC cases were analyzed. The results demonstrated that high CAD expression was associated with poor prognosis in HCC patients. The effect of CAD on HCC was then investigated comprehensively using GO annotation analysis, KEGG enrichment analysis, Gene Set Enrichment Analysis (GSEA), and CIBERSORT algorithm. The results showed that CAD expression was correlated with immune checkpoint inhibitors and immune cell infiltration. In addition, low CAD levels in HCC patients predicted increased sensitivity to anti-CTLA4 and PD1, while HCC patients with high CAD expression exhibited high sensitivity to chemotherapeutic and molecular-targeted agents, including gemcitabine, paclitaxel, and sorafenib. Finally, the results from clinical sample suggested that CAD expression increased remarkably in HCC compared with non-cancerous tissues. Loss of function experiments demonstrated that CAD knockdown could significantly inhibit HCC cell growth and migration both in vitro and in vivo. Collectively, the results indicated that CAD is a potential oncogene during HCC metastasis and progression. Therefore, CAD is recommended as a candidate marker and target for HCC prediction and treatment.

Clinical relevance of distolingual roots and periodontal status in mandibular first molars: a cross-sectional study employing CBCT analysis. / ä¸‹é¢Œç¬¬ä¸€ç£¨ç‰™è¿œèˆŒæ ¹çš„å­˜åœ¨ä¸Žç‰™å‘¨çŠ¶æ€çš„ä¸´åºŠç›¸å ³æ€§åˆ†æžï¼šä¸€é¡¹é‡‡ç”¨é”¥å½¢å°„æŸç”µè„‘æ–­å±‚æ‰«æåˆ†æžçš„æ¨ªæ–­é¢ç ”ç©¶.

OBJECTIVES: Distolingual root of the permanent mandibular first molar (PMFM-DLR) has been frequently reported, which may complicate the treatment of periodontitis. This study aimed to assess the morphological features of PMFM-DLR and investigate the correlation between the morphological features of PMFM-DLR and periodontal status in patients with Eastern Chinese ethnic background. MATERIALS AND METHODS: A total of 836 cone beam computed tomography (CBCT) images with 1497 mandibular first molars were analyzed to observe the prevalence of PMFM-DLR at the patients and tooth levels in Eastern China. Among them, complete periodontal charts were available for 69 Chinese patients with 103 teeth. Correlation and regression analyses were used to evaluate the correlation between the morphological features of DLR, bone loss, and periodontal clinical parameters, including clinical attachment loss (CAL), probing pocket depth (PPD), gingival recession (GR), and furcation involvement (FI). RESULTS: The patient-level prevalence and tooth-level prevalence of DLR in mandibular first molars were 29.4% and 26.3%, respectively. Multiple linear regression analysis suggested that bone loss at the lingual site and CAL were negatively affected by the angle of separation between distolingual and mesial roots in the transverse section, while they were significantly influenced by age and the angle of separation between distobuccal and mesial roots in the coronal section. CONCLUSIONS: The prevalence of PMFM-DLR in Eastern China was relatively high in our cohort. The morphological features of DLR were correlated with the periodontal status of mandibular first molars. This study provides critical information on the morphological features of DLR for improved diagnosis and treatment options of mandibular molars with DLR.

Mechanism Research and Application for Ginsenosides in the Treatment of Hepatocellular Carcinoma.

Ginsenosides, the main active pharmacological ingredients of ginseng, have been widely used for the treatment of numerous carcinomas. Hepatocellular carcinoma (HCC) is 3rd leading malignant tumor in terms of mortality worldwide. Accumulating evidence indicates that ginsenosides play a vital role in the prevention and treatment of HCC. Ginsenosides can significantly improve the symptoms of HCC, and their anticancer activity is mainly involved in inhibiting proliferation and migration, inducing cell cycle arrest at the G0/G1 phase, promoting caspase-3 and 8-mediated apoptosis, regulating autophagy related to Atg5, Atg7, Atg12, LC3-II, and PI3K/Akt pathways, and lowering invasion and metastasis associated with decreased nuclear translocation of NF-κB p65 and MMP-2/9, increasing IL-2 and IFN-γ levels to enhance immune function, as well as regulating the gut-liver axis. In addition, ginsenosides can be used as an adjuvant to conventional cancer therapies, enhancing sensitivity to chemotherapy drugs, and improving efficacy and/or reducing adverse reactions through synergistic effects. Therefore, the current manuscript discusses the mechanism and application of ginsenosides in HCC. It is hoped to provide theoretical basis for the treatment of HCC with ginsenosides.

Combined FOLFOX4 with all-trans retinoic acid versus FOLFOX4 with placebo in treatment of advanced hepatocellular carcinoma with extrahepatic metastasis: a randomized, double-blind comparative study.

The majority of hepatocellular carcinoma (HCC) cases are diagnosed at an advanced stage. Currently, there are only a few therapeutic methods available for patients with advanced HCC and extrahepatic metastasis (EHM). Systemic chemotherapy, such as FOLFOX4 (infusions of fluorouracil, leucovorin, and oxaliplatin), has been reported for treating advanced HCC with EHM, but its effectiveness is very poor. In this randomized, double-blind, placebo-controlled study, we aimed to assess the efficacy and safety of FOLFOX4 with all-trans-retinoic acid (ATRA) as a palliative treatment for HCC patients with EHM, compared to FOLFOX4 with a placebo. The primary endpoint was overall survival (OS), and subsequently, an exploratory model was developed based on bioinformatics to predict the efficacy of FOLFOX4-ATRA treatment. A total of 108 patients were randomly assigned in a 1:1 ratio to receive either FOLFOX4-ATRA or FOLFOX4-placebo. The intention-to-treat (ITT) population showed a median OS of 16.2 months for the FOLFOX4-ATRA group, compared with 10.7 months for the FOLFOX4-placebo group (HR 0.56, 95% CI 0.33-0.93; p = 0.025). The median progression-free survival (PFS) was 7.1 months for the FOLFOX4-ATRA group and 4.2 months for the FOLFOX4-placebo group (HR 0.62, 95% CI 0.41-0.94; p = 0.024). A panel of proteins with unique upregulation during complete response (CR) (SOD3, TTR, SSC5D, GP5, IGKV1D-33) and partial response (PR) (TGFB1, GSS, IGHV5-10-1) effectively predicted CR and PR in patients treated with FOLFOX4-ATRA, as compared to FOLFOX4-placebo. The results suggest that FOLFOX4-ATRA is a safe and effective treatment for patients with advanced HCC and EHM in eastern China.

Exploration for cobalt/nitrogen-doped catalyst to creatinine degradation via peroxymonosulfate activation: toxicity evaluation, statistical modeling, and mechanisms study.

Developing multifunctional catalysts applied in diversiform modes via advanced oxidation processes (AOPs) is a promising and attractive approach for organic pollution degradation. Herein, a novel hollow bamboo-like structural cobalt/nitrogen-doped carbonized material (CoC/N) was employed as a catalyst for AOPs, in which CoC/N was prepared in situ through calcining a Co-based coordination polymer. When CoC/N was utilized as a peroxymonosulfate (PMS) activator, the catalyst stood out prominent activities for effective CA oxidation. Furthermore, a five-level central composite rotatable design (CCRD) model describing CA decay as a function of PMS concentration, CoC/N dosage, and solution pH value was successfully constructed and engaged to explore the optimal operating conditions. Finally, the possible degradation mechanism of CA in CoC/N-PMS system was proposed by quantum chemistry calculation and LC/MS analysis. This work shed light on the structural morphology of the catalyst and its PMS synergy degradation pathway, which promotes its applications in miscellaneous pollutant degradation. A new Co/N-doped material was used to degrade unconventionality organic pollutant creatinine (CA) for the first time, in which the scientific approaches of five-level central composite rotatable design (CCRD) model, response surface methodology (RSM) and density function theory (DFT) were employed to evaluate the material performance and CA degradation pathway. The toxicity evaluation, statistical modeling and mechanisms study have been investigated meticulously.

Camrelizumab plus gemcitabine and oxaliplatin for the treatment of advanced intrahepatic cholangiocarcinoma: a bi-centric observational retrospective study.

Background: Immune checkpoint inhibitor (ICI), coupled with systemic chemotherapy, may enhance the clinical benefit of cancer by potentiating antitumor immunity, but its efficacy and safety are not clear in advanced intrahepatic cholangiocarcinoma (ICC). This study aims to assess the efficacy and safety of camrelizumab plus gemcitabine and oxaliplatin (GEMOX) for the treatment of advanced ICC in the real world. Methods: Advanced ICC patients receiving at least one session of camrelizumab plus GEMOX combination treatment from March 2020 to February 2022 at two high-volume centers were considered eligible. Tumor response was evaluated based on the Response Evaluation Criteria in Solid Tumors version 1.1 (RECIST v1.1). The primary endpoint was objective response rate (ORR), disease control rate (DCR), time to response (TTR), and duration of response (DOR). The secondary end points included overall survival (OS), progression-free survival (PFS), and treatment-related adverse events (TRAEs). Results: 30 eligible ICC patients were enrolled and analyzed in this observational retrospective study. The median follow-up time was 24.0 (21.5-26.5) months. The ORR and DCR were 40% and 73.3%, respectively. The median TTR was 2.4 months and the median DOR was 5.0 months. The median PFS and OS were 7.5 months and 17.0 months, respectively. The most common TRAEs were fever (83.3%), fatigue (73.3%), and nausea (70%). Of all TRAEs, thrombocytopenia, and neutropenia were the most frequent severe AE (both 10%). Conclusion: The combination of camrelizumab and GEMOX is a potentially efficacious and safe treatment modality for advanced ICC patients. Potential biomarkers are needed to identify patients who might benefit from this treatment option.

Network pharmacology-based analysis of Resinacein S against non-alcoholic fatty liver disease by modulating lipid metabolism.

Background: Ganoderma lucidum is reportedly the best source of traditional natural bioactive constituents. Ganoderma triterpenoids (GTs) have been verified as an alternative adjuvant for treating leukemia, cancer, hepatitis and diabetes. One of the major triterpenoids, Resinacein S, has been found to regulate lipid metabolism and mitochondrial biogenesis. Nonalcoholic fatty liver disease (NAFLD) is a common chronic liver disease that has become a major public health problem. Given the regulatory effects on lipid metabolism of Resinacein S, we sought to explore potential protective effects against NAFLD. Methods: Resinacein S was extracted and isolated from G. lucidum. And mice were fed with high fat diet with or without Resinacein S to detect hepatic steatosis. According to Network Pharmacology and RNA-seq, we analyzed the hub genes of Resinacein S against NAFLD disease. Results: Our results can be summarized as follows: (1) The structure of Resinacein S was elucidated using NMR and MS methods. (2) Resinacein S treatment could significantly attenuate high-fat diet (HFD)-induced hepatic steatosis and hepatic lipid accumulation in mouse. (3) GO terms, KEGG pathways and the PPI network of Resinacein S induced Differentially Expressed Genes (DEGs) demonstrated the key target genes of Resinacein S against NAFLD. (4) The hub proteins in PPI network analysis could be used for NAFLD diagnosis and treatment as drug targets. Conclusion: Resinacein S can significantly change the lipid metabolism in liver cells and yield a protective effect against steatosis and liver injury. Intersected proteins between NAFLD related genes and Resinacein S-induced DEGs, especially the hub protein in PPI network analysis, can be used to characterize targets of Resinacein S against NAFLD.

[C(NH2)2NHNO2][C(NH2)3](NO3)2: A Mixed Organic Cationic Hybrid Nitrate with an Unprecedented Nonlinear-Optical-Active Unit.

We herein report a mixed organic cationic hybrid nitrate, namely, [C(NH2)2NHNO2][C(NH2)3](NO3)2 (1). It was successfully achieved via combining three different planar groups: [(C(NH2)2NHNO2]+, C(NH2)3+, and NO3-. First-principles calculations confirm that the [(C(NH2)2NHNO2]+ group is an excellent cationic nonlinear-optical (NLO)-active unit. The title compound exhibits a moderate second-harmonic-generation (SHG) response (1.5 × KDP), a wide band gap (3.58 eV), and a suitable birefringence of 0.071 at 550 nm. Theoretical calculations indicate that the synergy effect between the [(C(NH2)2NHNO2]+ and C(NH2)3+ groups dominates the SHG process.

Transarterial chemoembolization plus immune checkpoint inhibitor as postoperative adjuvant therapy for hepatocellular carcinoma with portal vein tumor thrombus: A multicenter cohort study.

PURPOSE: This study aimed to assess the efficacy and safety of postoperative adjuvant transarterial chemoembolization (PA-TACE) plus immune checkpoint inhibitor (ICI) for hepatocellular carcinoma (HCC) with portal vein tumor thrombus (PVTT). PATIENTS AND METHODS: This study was conducted on three centers from June 2018 to December 2020. Patients were divided into the PA-TACE (n = 48) and PA-TACE plus ICI groups (n = 42). The recurrence-free survival (RFS) and overall survival (OS) curves were depicted by Kaplan-Meier method, and the differences between the two groups were compared using log-rank test. Univariate and multivariate Cox analyses were performed to identify independent risk factors for RFS and OS. Adverse events (AEs) were assessed according to the Common Terminology Criteria for AEs (CTCAE) version 5.0. RESULTS: The median RFS of the PA-TACE plus ICI group was significantly longer than the PA-TACE group (12.76 months vs. 8.11 months; P = 0.038). The median OS of the PA-TACE plus ICI group was also significanfly better than the PA-TACE group (24.5 months vs. 19.1 months; P = 0.032). PA-TACE plus ICI treatment was an independent prognostic factor for RFS (HR: 0.54, 95% CI: 0.32-0.9, P = 0.019) and OS (HR: 0.47, 95% CI: 0.26-0.86, P = 0.014). Only one patient experienced grade ≥3 immune-related AEs in the PA-TACE plus ICI group. CONCLUSIONS: PA-TACE plus ICI treatment had better efficacy in preventing recurrence and prolonging survival than PA-TACE alone for HCC patients with PVTT after R0 resection. This novel treatment modality may be an appropriate option for HCC with PVTT.

Central nitrogen vacancies in polymeric carbon nitride for boosted photocatalytic H2O2 production.

Polymeric carbon nitride (PCN) with vacancies usually exhibits distinguished mass transfer efficiency, outstanding carrier kinetics and excellent photoactivity. Previous studies have revealed the effect of edge vacancies in heptazine units of PCN; however, the roles of central nitrogen vacancies are scarcely investigated. Herein, central nitrogen vacancies polymeric carbon nitride (PCN-NVC) is rationally prepared for photocatalytic H2O2 production with a rate of 25.1 umol/h (λ > 420 nm), which is 3.5 times than that of pristine PCN. Photoelectronic measurements reveal that the central nitrogen vacancies optimize the kinetic process of electron-hole pairs. Density functional theory (DFT) calculations disclose that PCN-NVC displays lower O2 adsorption energy, thereby accelerating the OOH* formation and decreasing the H2O2 generation energy barrier. This work not only provides a strategy for constructing central nitrogen vacancies polymeric carbon nitrogen, but also affords a deep understanding of its roles in photocatalytic H2O2 production.

C(NH2)3(I3O8)(HI3O8)(H2I2O6)(HIO3)4·3H2O: An Unprecedented Asymmetric Guanidinium Polyiodate with a Strong Second-Harmonic-Generation Response and a Wide Band Gap.

Herein, we report an unprecedented asymmetric guanidinium polyiodate, namely, C(NH2)3(I3O8)(HI3O8)(H2I2O6)(HIO3)4·3H2O (1). The title compound was obtained via the hybridization of polyiodate anions and planar π-conjugated C(NH2)3+; meanwhile, its strong second-harmonic-generation (SHG) response (2.1 × KDP, where KDP = KH2PO4) and wide band gap (3.89 eV) were mainly dominated by the synergy effect of the aforementioned structural units.

Disulfidptosis-Associated lncRNAs are Potential Biomarkers for Predicting Immune Response and Prognosis Within Individuals Diagnosed with Hepatocellular Carcinoma.

Purpose: Hepatocellular carcinoma (HCC) is a prevalent form of cancer that is distributed globally. Disulfidptosis, characterized by the fragility of the actin cytoskeleton, represents a distinct type of cell death and holds promise for novel cancer therapies. Nevertheless, the connection among disulfidptosis-associated long non-coding RNAs (lncRNAs) and HCC is still unexplored. This study uses an in silico approach to provide the novel biomarkers of disulfidptosis-associated lncRNAs for predicting the immune response and prognosis with HCC. Methods: In order to address this gap, we integrated transcriptomic data of HCC from The Cancer Genome Atlas (TCGA) and identified genes that exhibit differential expression with disulfidptosis and lncRNAs. Through co-expression analysis, we identified disulfidptosis-related lncRNAs. Afterwards, by employing univariate Cox regression analysis and the least absolute shrinkage and selection operator (LASSO), a model for disulfidptosis-associated lncRNA was constructed. The risk model underwent assessment through the utilization of diverse analytical methodologies, including functional enrichment annotation, Kaplan-Meier analysis, principal component analysis (PCA), immune infiltration and immune status analysis, as well as tumor mutation analysis. Furthermore, we discussed the implications of the model in predicting drug sensitivity. Results: Our study culminated in the construction of a disulfidptosis-related lncRNA model comprising four prognostic disulfidptosis-related lncRNAs (ACYTOR, NRAV, AL080248.1, and AC069307.1). This model demonstrates exceptional diagnostic value for HCC patients and holds practical implications for guiding clinicians in personalizing immunotherapy and drug selection based on individual variations. Conclusion: In summary, our research introduces a novel predictive tool utilizing disulfidptosis-related lncRNAs, offering potential guidance for the therapeutic management of HCC.

Na2(C4O4)(H3BO3)(H2O)4·H3BO3: the first borate-squarate with strong SHG response obtained by superior synergy.

We herein report the first sodium borate-squarate, namely, Na2(C4O4)(H3BO3)(H2O)4·H3BO3 (1). It has been successfully synthesized via introducing the planar π-conjugated (C4O4)2- into a borate system. Compound 1 exhibits a strong second-harmonic-generation (SHG) response (2.1 × KDP), wide transparency in the ultraviolet (UV) region and a suitable birefringence of 0.26 at 1064 nm. Theoretical calculations indicate that the synergy effect between inorganic planar π-conjugated species H3BO3 and organic moiety (C4O4)2- dominates the SHG process.

Cuproptosis-related lncRNAs predict the clinical outcome and immune characteristics of hepatocellular carcinoma.

Cuproptosis, as a novel copper-dependent and non-apoptotic form of cell death, is induced by aggregation of lipoylated mitochondrial proteins and the instability of Fe-S cluster proteins. However, the role of cuproptosis-related long noncoding RNAs (CRLncRNAs) in hepatocellular carcinoma (HCC) has not been clearly elucidated. In this study, we identified and characterized cuproptosis-related lncRNAs in HCC. 343 HCC cases from The Cancer Genome Atlas (TCGA) with gene transcriptome data and clinical data were obtained for analysis after the screening. Univariate and multivariate Cox proportional hazards analyses were performed to establish a prognostic cuproptosis-related lncRNA signature (CRlncSig). We established a prognosis-related model consisting of nine cuproptosis-related lncRNAs: GSEC, AL158166.1, AC005479.2, AL365361.1, AC026412.3, AL031985.3, LINC00426, AC009974.2, AC245060.7, which was validated in the internal cohort. High-risk group stratified by the CRlncSig was significantly related to poor prognosis (p < 0.001). The area under the receiver operating characteristic curve (AUC) of 1 year, 3 years, and 5 years of survival were 0.813, 0.789, and 0.752, respectively. Furthermore, a prognostic nomogram including CRlncSig with clinicopathologic factors was built with favorable predictive power. In addition, GO and KEGG enrichment analysis suggested that CRlncSig was involved in many carcinogenesis and immune-related pathways. Additionally, we found that tumor microenvironment, immune infiltration, immune function, and drug response were significantly different between the high-risk and low-risk groups based on the risk model. These results highlight the value of cuproptosis-related lncRNAs on prognosis for HCC patients and provide insight into molecular and immune features underlying cuproptosis-related lncRNAs, which might play an important role in patient management and immunotherapy.

A novel chemotherapy strategy for advanced hepatocellular carcinoma: a multicenter retrospective study.

BACKGROUND: Chemotherapy is a common treatment for advanced hepatocellular carcinoma, but the effect is not satisfactory. The study aimed to retrospectively evaluate the effects of adding all-trans-retinoic acid (ATRA) to infusional fluorouracil, leucovorin, and oxaliplatin (FOLFOX4) for advanced hepatocellular carcinoma (HCC). METHODS: We extracted the data of patients with advanced HCC who underwent systemic chemotherapy using FOLFOX4 or ATRA plus FOLFOX4 at the Eastern Hepatobiliary Surgery Hospital, First Hospital of Jilin University, and Zhejiang Sian International Hospital and retrospectively compared for overall survival. The Cox proportional hazards model was used to calculate the hazard ratios for overall survival and disease progression after controlling for age, sex, and disease stage. RESULTS: From July 2013 to July 2018, 111 patients with HCC were included in this study. The median survival duration was 14.8 months in the ATRA plus FOLFOX4 group and 8.2 months in the FOLFOX4 only group ( P  < 0.001). The ATRA plus FOLFOX4 group had a significantly longer median time to progression compared with the FOLFOX4 group (3.6 months vs. 1.8 months, P  < 0.001). Hazard ratios for overall survival and disease progression were 0.465 (95% confidence interval: 0.298-0.726; P  = 0.001) and 0.474 (0.314-0.717; P  < 0.001) after adjusting for potential confounders, respectively. CONCLUSION: ATRA plus FOLFOX4 significantly improves the overall survival and time to disease progression in patients with advanced HCC.

KC9H5O6(H2O): A Promising UV Nonlinear-Optical Material with Large Birefringence Based on a π-Conjugated (C9H5O6)- Group.

In order to meet the growing needs for the laser technology and optics industries, the goal is to find suitable fundamental building blocks with large nonlinear-optical (NLO) coefficients and birefringence for an excellent-performance NLO or birefringent system. Via preliminary investigations and calculations, it has been found that the planar π-conjugated group (C9H5O6)- possesses large polarizability anisotropy (δ) and hyperpolarizability (ßmax), comparable to well-known groups such as (B3O6)3-, (C3N3O3)3-, etc. Herein, we report a new alkali-metal 3,5-dicarboxybenzoate, KC9H5O6(H2O) (KH2BTC), which crystallized in the acentric space group Pna21. Second-harmonic-generation (SHG) measurements of KH2BTC under 1064 nm laser radiation show that the SHG response of KH2BTC is 1.2 times that of KDP with type I phase-matching behavior. Birefringence measurements show that KH2BTC owns a large birefringence of about 0.372 at 550 nm. The band gap of KH2BTC obtained by ultraviolet (UV) diffuse-reflectance spectroscopy is 3.91 eV, indicating that KH2BTC has potential applications as UV NLO or birefringent materials. Theoretical calculation further confirmed that the impressive optical properties of KH2BTC are derived from the large polarizability anisotropy of the (C9H5O6)- anions.

Mechanistic Insights into the Mechanism of Inhibitor Selectivity toward the Dark Kinase STK17B against Its High Homology STK17A.

As a member of the death-associated protein kinase (DAPK) family, STK17B plays an important role in the regulation of cellular apoptosis and has been considered as a promising drug target for hepatocellular carcinoma. However, the highly conserved ATP-binding site of protein kinases represents a challenge to design selective inhibitors for a specific DAPK isoform. In this study, molecular docking, multiple large-scale molecular dynamics (MD) simulations, and binding free energy calculations were performed to decipher the molecular mechanism of the binding selectivity of PKIS43 toward STK17B against its high homology STK17A. MD simulations revealed that STK17A underwent a significant conformational arrangement of the activation loop compared to STK17B. The binding free energy predictions suggested that the driving force to control the binding selectivity of PKIS43 was derived from the difference in the protein-ligand electrostatic interactions. Furthermore, the per-residue free energy decomposition unveiled that the energy contribution from Arg41 at the phosphate-binding loop of STK17B was the determinant factor responsible for the binding specificity of PKIS43. This study may provide useful information for the rational design of novel and potent selective inhibitors toward STK17B.

Coal-based ultrathin N-doped carbon nanosheets synthesized by molten-salt method for high-performance lithium-ion batteries.

Coal is a typical fossil fuel and it is also a natural carbon material, therefore, converting it to functional carbon materials is an effective way to enhance the economic advantages of coal. Here, ultrathin N-doped carbon nanosheets were prepared from low-cost coal via a handy and green molten-salt method, which shown excellent performance for lithium-ion batteries (LIBs). The formation mechanism of ultrathin nanosheets was studied in detail. The eutectic molten salts possess low melting points and become a strong polar solvent at the calcined temperature, making the acidified coal miscible with them in very homogeneously state. Therefore, they can play a gigantic role inin situpore-forming during the carbonization and induce the formation of ultrathin nanosheets due to the salt ions. Simultaneously, the ultrathin N-doped carbon nanosheets with rich defects and controllable surface area was smoothly prepared without any more complex process while revealing brilliant electrochemical performance due to rich ion diffusion pathways. It delivers reversible capacity of 727.0 mAh g-1at 0.2 A g-1after 150 cycles. Thus, the molten-salt method broadens the avenue to construct porous carbon materials with tailor-made morphologies. Equally important, this approach provides a step toward the sustainable materials design and chemical science in the future.

Noncentrosymmetric (C3H7N6)6(H2PO4)4(HPO4)·4H2O and Centrosymmetric (C3H7N6)2SO4·2H2O: Exploration of Acentric Structure by Combining Planar and Tetrahedral Motifs via Hydrogen Bonds.

The combination of organic and inorganic nonlinear active units to obtain organic-inorganic hybrid materials has been proved to be a very effective method to obtain nonlinear optical (NLO) materials with excellent properties. Herein we reported two hybrid melamine-based compounds, namely, acentric (C3H7N6)6(H2PO4)4(HPO4)·4H2O (1) and centrosymmetric (C3H7N6)2SO4·2H2O (2), which were synthesized via facile solvent evaporation method. Compound 1 features a three-dimensional (3D) network structure composed of ∞[(H2PO4)4(HPO4)(H2O)4]6- layers which are further linked with ∞[(C3H7N6)6]6+ layers via hydrogen bonds. Compound 2 displays a 3D structure composed of [(C3H7N6)2(SO4)(H2O)2]∞ layers further linked with each other by hydrogen bonds. Compound 1 presents a second harmonic generation signal of about 0.1 × KDP. Furthermore, UV-vis and infrared spectra, thermal analyses, and theoretical calculation were also adopted to evaluate its NLO performance. The theoretical calculations showed that the SHG response and large birefringence of 1 were primarily caused by the (C3H7N6)+, (H2PO4)-, and (HPO4)2- groups.