Polydentate Ligand Reinforced Chelating to Stabilize Buried Interface toward High-Performance Perovskite Solar Cells.

The instability of the buried interface poses a serious challenge for commercializing perovskite photovoltaic technology. Herein, we report a polydentate ligand reinforced chelating strategy to strengthen the stability of buried interface by managing interfacial defects and stress. The bis(2,2,2-trifluoroethyl) (methoxycarbonylmethyl)phosphonate (BTP) is employed to manipulate the buried interface. The C=O, P=O and two -CF3 functional groups in BTP synergistically passivate the defects from the surface of SnO2 and the bottom surface of the perovskite layer. Moreover, The BTP modification contributes to mitigated interfacial residual tensile stress, promoted perovskite crystallization, and reduced interfacial energy barrier. The multidentate ligand modulation strategy is appropriate for different perovskite compositions. Due to much reduced nonradiative recombination and heightened interface contact, the device with BTP yields a promising power conversion efficiency (PCE) of 24.63 %, which is one of the highest efficiencies ever reported for devices fabricated in the air environment. The unencapsulated BTP-modified devices degrade to 98.6 % and 84.2 % of their initial PCE values after over 3000 h of aging in the ambient environment and after 1728 h of thermal stress, respectively. This work provides insights into strengthening the stability of the buried interface by engineering multidentate chelating ligand molecules.

Isothermal exponential amplification reactions triggered by circular templates (cEXPAR) targeting miRNA.

BACKGROUND: Isothermal exponential amplification reaction (EXPAR) is an emerging amplification technique that is most frequently used to amplify microRNA (miRNA). However, EXPAR also exhibits non-specific background amplification in the absence of the targeted sequence, which limits the attainable assay sensitivity of EXPAR. METHODS AND RESULTS: A novel modified isothermal EXPAR based on circular amplification templates (cEXPAR) was developed in this study. The circular template consists of two same linear fragments that complement the target sequence, and these two linear fragments are separated by two nicking agent recognition sequences (NARS). Compared with the linear structure template, this circular template allows DNA or RNA fragments to be randomly paired with two repeated sequences and can be successfully amplified. This reaction system developed in this study could rapidly synthesize short oligonucleotide fragments (12-22 bp) through simultaneous nicking and displacement reactions. Highly sensitive chain reactions can be specifically triggered by as low as a single copy of target molecule, and non-specific amplification can be effectively eliminated in this optimized system. Moreover, the proposed approach applied to miRNA test can discriminate single-nucleotide variations between miRNAs. CONCLUSION: The newly developed cEXPAR assay provides a useful alternative tool for rapid, sensitive, and highly specific detection of miRNAs.

Rapid detection of EGFR mutation in CTCs based on a double spiral microfluidic chip and the real-time RPA method.

Circulating tumor cells (CTCs) are cells shed from primary or metastatic tumors and spread into the peripheral bloodstream. Mutation detection in CTCs can reveal vital genetic information about the tumors and can be used for "liquid biopsy" to indicate cancer treatment and targeted medication. However, current methods to measure the mutations in CTCs are based on PCR or DNA sequencing which are cumbersome and time-consuming and require sophisticated equipment. These largely limited their applications especially in areas with poor healthcare infrastructure. Here we report a simple, convenient, and rapid method for mutation detection in CTCs, including an example of a deletion at exon 19 (Del19) of the epidermal growth factor receptor (EGFR). CTCs in the peripheral blood of NSCLC patients were first sorted by a double spiral microfluidic chip with high sorting efficiency and purity. The sorted cells were then lysed by proteinase K, and the E19del mutation was detected via real-time recombinase polymerase amplification (RPA). Combining the advantages of microfluidic sorting and real-time RPA, an accurate mutation determination was realized within 2 h without professional operation or complex data interpretation. The method detected as few as 3 cells and 1% target variants under a strongly interfering background, thus, indicating its great potential in the non-invasive diagnosis of E19del mutation for NSCLC patients. The method can be further extended by redesigning the primers and probes to detect other deletion mutations, insertion mutations, and fusion genes. It is expected to be a universal molecular diagnostic tool for real-time assessment of relevant mutations and precise adjustments in the care of oncology patients.

Differentiation between Thalassemia Trait and Iron Deficiency Anemia Based on Low Hemoglobin Density and Microcytic Anemia Factor.

BACKGROUND: The most common causes of microcytic hypochromic anemia are thalassemia trait (TT) and iron deficiency anemia (IDA). Clinically, the differential diagnosis of TT and IDA is crucial, but it is typically challenging. Thus, in order to differentiate between TT and IDA, we seek to develop a new discriminative index on an automatic hematology analyzer utilizing the two new RBC characteristics of low hemoglobin density (LHD) and microcytic anemia factor (MAF). METHODS: We recruited a total of 323 subjects, including 115 healthy controls, 83 TT, and 125 IDA. An automated hematology analyzer (DxH800, Beckman Coulter) was used to determine peripheral blood parameters; LHD and MAF were calculated using the parameters of MCHC, Hb, and MCV. The receiver operating characteristic (ROC) curve was used to determine the cutoff values and evaluate the diagnostic value for TT and IDA. RESULTS: LHD was significantly lower in TT than IDA, whereas MAF was higher. To distinguish between TT and IDA, a new formula based on LHD and MAF was developed, with a cutoff value of 0.5, AUC of 0.9706 (95% CI: 0.9503 - 0.9909), and specificity, sensitivity, positive predictive value, and negative predictive values were 92.91%, 91.36%, 89.16%, and 94.40%, respectively. The new formula has proven advantages over conventional indices, such as RDW-SD, MCV, MCH, etc. Conclusions: The RBC parameters LHD and MAF detected by hematology analyzer could be useful for screening for TT and IDA. Our new formula outperforms other discriminant formulas in the literature with high sensitivity and specificity, is simple, rapid, and can aid in early detection and management.

Chitinase-3 like-protein-1 (YKL-40) Promotes Anorectal Mucosal Melanoma Progression via the PI3K-AKT Signaling Pathway.

Objective: Anorectal mucosal melanoma is a rare and aggressive cancer with limited treatment options. Investigating specific molecular pathways may provide insight into the development and progression of this cancer. This study aims to investigate the role of chitinase-3-like protein-1 (YKL-40) in promoting the development of anorectal mucosal melanoma through the PI3K-AKT signaling pathway. Methods: Perianal cells from healthy volunteers and melanoma cells from patients with early, middle and advanced anorectal melanoma were obtained. Western blotting was performed to detect the protein expression of PI3K, AKT, and the downstream proteins mTOR, p-mTOR, ERK, and p-ERK, respectively. Subsequently, we constructed knockout and overexpression of YKL-40 melanoma cell lines, then used western blot assay to test for YKL-40, PI3K and AKT protein expression. Results: A significant increase in the expression of PI3K, AKT, and the downstream proteins mTOR, pmTOR, ERK, and pERK was observed in melanoma cells, and the expression of these proteins increased with the development of melanoma. After YKL-40 was knocked out, PI3K and AKT expression decreased in melanoma cells in patients with advanced melanoma. On the contrary, PI3K and AKT protein expression increased significantly after YKL-40 overexpression. Conclusion: There is a positive correlation between the expression levels of PI3K, AKT, mTOR, p-mTOR, ERK, and p-ERK and the stage of tumor development. The PI3K-AKT signaling pathway promotes the progress of anorectal mucosal melanoma. Chitinase-3-like protein-1 (YKL-40) regulates the progression of anorectal mucosal melanoma through the PI3K-AKT signaling pathway. Investigating specific molecular pathways may provide a better understanding of anorectal mucosal melanoma. The findings from this study could contribute to the development of new diagnosis and treatment strategies for this rare and aggressive cancer. Future research directions may include investigating other possible pathways involved in melanoma progression.

A Comprehensive Overview of the Antibiotics Approved in the Last Two Decades: Retrospects and Prospects.

Due to the overuse of antibiotics, bacterial resistance has markedly increased to become a global problem and a major threat to human health. Fortunately, in recent years, various new antibiotics have been developed through both improvements to traditional antibiotics and the discovery of antibiotics with novel mechanisms with the aim of addressing the decrease in the efficacy of traditional antibiotics. This manuscript reviews the antibiotics that have been approved for marketing in the last 20 years with an emphasis on the antibacterial properties, mechanisms, structure-activity relationships (SARs), and clinical safety of these antibiotics. Furthermore, the current deficiencies, opportunities for improvement, and prospects of antibiotics are thoroughly discussed to provide new insights for the design and development of safer and more potent antibiotics.

Managing Multiple Halide-Related Defects for Efficient and Stable Inorganic Perovskite Solar Cells.

Halide-related surface defects on inorganic halide perovskite not only induce charge recombination but also severely limit the long-term stability of perovskite solar cells. Herein, adopting density functional theory calculation, we verify that iodine interstitials (Ii ) has a low formation energy similar to that of the iodine vacancy (VI ) and is also readily formed on the surface of all-inorganic perovskite, and it is regarded to function as an electron trap. We screen a specific 2,6-diaminopyridine (2,6-DAPy) passivator, which, with the aid of the combined effects from halogen-Npyridine and coordination bonds, not only successfully eliminates the Ii and dissociative I2 but also passivates the abundant VI . Furthermore, the two symmetric neighboring -NH2 groups interact with adjacent halides of the octahedral cluster by forming hydrogen bonds, which further promotes the adsorption of 2,6-DAPy molecules onto the perovskite surface. Such synergetic effects can significantly passivate harmful iodine-related defects and undercoordinated Pb2+ , prolong carrier lifetimes and facilitate the interfacial hole transfer. Consequently, these merits enhance the power-conversion efficiency (PCE) from 19.6 % to 21.8 %, the highest value for this type of solar cells, just as importantly, the 2,6-DAPy-treated CsPbI3-x Brx films show better environmental stability.

Manipulation force analysis of nanoparticles with ultra-high numerical aperture metalens.

Metalens optical tweezers technology has several advantages for manipulating micro-nano particles and high integration. Here, we used particle swarm optimization (PSO) to design a novel metalens tweezer, which can get 3-dimensional trapping of particles. The numerical aperture (NA) of the metalens can reach 0.97 and the average focusing efficiency is 44%. Subsequently, we analyzed the optical force characteristics of SiO2 particles with a radius of 350 nm at the focal point of the achromatic metalens. We found the average maximum force of SiO2 particles in the x-direction and z-direction to be 0.88 pN and 0.72 pN, respectively. Compared with the dispersive metalens, it is beneficial in maintaining the constant of optical force, the motion state of trapped particles, and the stability of the trapping position.

Series of ultra-low loss and ultra-compact multichannel silicon waveguide crossing.

Ultra-compact waveguide crossing (UC-WC) is a basic component in optoelectronic fusion chip solutions, as its footprint is smaller in the orders of magnitude than that of traditional photonic integrated circuits (PICs). However, a large loss of UC-WC (decibel level) becomes a barrier to scaling and practicality. Here, we propose a series of ultra-low loss UC-WC silicon devices using an advanced hybrid design that combines the adjoint method with the direct binary search (DBS) algorithm. Simulation results show that our 2 × 2 UC-WC has an insertion loss as low as 0.04 dB at 1550 nm, which is about ten times lower than the previous UC-WC results. In the valuable C-band (1530-1565 nm), the insertion loss of UC-WC is lower than -0.05 dB, and the channel crosstalk is lower than -34 dB. Furthermore, for the 3 × 3 UC-WC device, the highest insertion loss in the entire C-band is approximately -0.07 dB, and the highest channel crosstalk is lower than -33 dB. Additionally, the 4 × 4 and more complex 8 × 8 UC-WC devices were also analyzed. The highest insertion loss for 4 × 4 and 8 × 8 UC-WC in the C-band is only -0.19 dB and -0.20 dB, respectively, and the highest channel crosstalk is approximately -22dB and -28 dB, respectively. These results confirm that the designed devices possess two attractive features simultaneously: ultra-compactness and ultra-low insertion loss, which may be of great value in future large-scale optoelectronic fusion chips.

Biotransformation of artemisinin to a novel derivative via ring rearrangement by Aspergillus niger.

Artemisinin is a component part of current frontline medicines for the treatment of malaria. The aim of this study is to make analogues of artemisinin using microbial transformation and evaluate their in vitro antimalarial activity. A panel of microorganisms were screened for biotransformation of artemisinin (1). The biotransformation products were extracted, purified and isolated using silica gel column chromatography and semi-preparative HPLC. Spectroscopic methods including LC-HRMS, GC-MS, FT-IR, 1D and 2D NMR were used to elucidate the structure of the artemisinin metabolites.1H NMR spectroscopy was further used to study the time-course biotransformation. The antiplasmodial activity (IC50) of the biotransformation products of 1 against intraerythrocytic cultures of Plasmodium falciparum were determined using bioluminescence assays. A filamentous fungus Aspergillus niger CICC 2487 was found to possess the best efficiency to convert artemisinin (1) to a novel derivative, 4-methoxy-9,10-dimethyloctahydrofuro-(3,2-i)-isochromen-11(4H)-one (2) via ring rearrangement and further degradation, along with three known derivatives, compound (3), deoxyartemisinin (4) and 3-hydroxy-deoxyartemisinin (5). Kinetic study of the biotransformation of artemisinin indicated the formation of artemisinin G as a key intermediate which could be hydrolyzed and methylated to form the new compound 2. Our study shows that the anti-plasmodial potency of compounds 2, 3, 4 and 5 were ablated compared to 1, which attributed to the loss of the unique peroxide bridge in artemisinin (1). This is the first report of microbial degradation and ring rearrangement of artemisinin with subsequent hydrolysis and methoxylation by A.niger. KEY POINTS: • Aspergillus niger CICC 2487 was found to be efficient for biotransformation of artemisinin • A novel and unusual artemisinin derivative was isolated and elucidated • The peroxide bridge in artemisinin is crucial for its high antimalarial potency • The pathway of biotransformation involves the formation of artemisinin G as a key intermediate.

High precision reconstruction of silicon photonics chaos with stacked CNN-LSTM neural networks.

Silicon-based optical chaos has many advantages, such as compatibility with complementary metal oxide semiconductor (CMOS) integration processes, ultra-small size, and high bandwidth. Generally, it is challenging to reconstruct chaos accurately because of its initial sensitivity and high complexity. Here, a stacked convolutional neural network (CNN)-long short-term memory (LSTM) neural network model is proposed to reconstruct optical chaos with high accuracy. Our network model combines the advantages of both CNN and LSTM modules. Further, a theoretical model of integrated silicon photonics micro-cavity is introduced to generate chaotic time series for use in chaotic reconstruction experiments. Accordingly, we reconstructed the one-dimensional, two-dimensional, and three-dimensional chaos. The experimental results show that our model outperforms the LSTM, gated recurrent unit (GRU), and CNN models in terms of MSE, MAE, and R-squared metrics. For example, the proposed model has the best value of this metric, with a maximum improvement of 83.29% and 49.66%. Furthermore, 1D, 2D, and 3D chaos were all significantly improved with the reconstruction tasks.

Aerobic exercise improves VCI through circRIMS2/miR-186/BDNF-mediated neuronal apoptosis.

BACKGROUND: Vascular cognitive impairment (VCI) is a common cognitive disorder caused by cerebrovascular disease, ranging from mild cognitive impairment to dementia. Studies have shown that aerobic exercise might alleviate the pathological development of VCI, and our previous study observed that aerobic exercise could alleviate VCI through NF-κB/miR-503/BDNF pathway. However, there are few studies on the mechanism. Therefore, it is of great significance to fill the gaps in the mechanism for the early diagnosis of VCI and the clinical prevention and treatment of vascular dementia. METHODS: CircRNA microarray analysis and quantitative real-time PCR were used to detect the expression of circRNA regulating synaptic be exocytosis 2 (RIMS2) (circRIMS2). Cell apoptosis was determined by TdT-mediated dUTP nick-end labeling (TUNEL) assay. The dual-luciferase reporter assay was performed to verify the interaction between circRIMS2 and miR-186, as well as miR-186 and BDNF. RNA pull-down assay detected the binding between circRIMS2 and miR-186. A VCI mouse model was established by repeated ligation of bilateral common carotid arteries (2VO). The lentiviral interfering vector was injected into the VCI mice through the lateral ventricle. The mice in the aerobic exercise group performed 30 min (12 m/min) running for 5 days a week. A Morris water maze test was performed after 4 weeks. RESULTS: The expression of circRIMS2 and BDNF in the serum of VCI patients was significantly reduced, miR-186 expression was increased, and the expression of circRIMS2 was increased in the 2VO group of mice undergoing aerobic exercise. The expression levels of circRIMS2 and BDNF in the oxygen and glucose deprivation-treated (OGD-treated) cells were decreased, the miR-186 expression and cell apoptosis were increased, while the effect was weakened after transfection with the lentiviral vector pLO-ciR-RIMS2. CircRIMS2 could bind to miR-186, and after interference with circRIMS2 in HT22 cells, the expression of miR-186 was increased. Besides, miR-186 could bind to BDNF, and BDNF expression was decreased because of the overexpression of miR-186 in HT22 cells. The expression level of BDNF in the pLO-ciR-RIMS2 group was increased, and apoptosis was decreased, but the miR-186 mimic weakened the effect of pLO-ciR-RIMS2. Aerobic exercise could shorten the average time that mice reached the platform in the Morris water maze, increase the expression level of circRIMS2 and BDNF, reduce miR-186 expression, and inhibit neuronal apoptosis. However, the interference with circRIMS2 weakened this effect. CONCLUSION: The expression of circRIMS2 was down-regulated in VCI and aerobic exercise reduced neuronal apoptosis, and circRIMS2 improved VCI through the circRIMS2/miR-186/BDNF axis.

High-Efficiency Perovskite Solar Cells with Imidazolium-Based Ionic Liquid for Surface Passivation and Charge Transport.

Surface defects have been a key constraint for perovskite photovoltaics. Herein, 1,3-dimethyl-3-imidazolium hexafluorophosphate (DMIMPF6 ) ionic liquid (IL) is adopted to passivate the surface of a formamidinium-cesium lead iodide perovskite (Cs0.08 FA0.92 PbI3 ) and also reduce the energy barrier between the perovskite and hole transport layer. Theoretical simulations and experimental results demonstrate that Pb-cluster and Pb-I antisite defects can be effectively passivated by [DMIM]+ bonding with the Pb2+ ion on the perovskite surface, leading to significantly suppressed non-radiative recombination. As a result, the solar cell efficiency was increased to 23.25 % from 21.09 %. Meanwhile, the DMIMPF6 -treated perovskite device demonstrated long-term stability because the hydrophobic DMIMPF6 layer blocked moisture permeation.

Burchellin and its stereoisomers: total synthesis, structural elucidation and antiviral activity.

Burchellin and its analogues are a class of neolignan natural products containing a rare core with three contiguous stereogenic centers. In previous reports, racemic burchellin was synthesized without accessing each of the enantiomers. In this paper, a concise and efficient total synthetic route to divergently access the enantiomers of burchellin and those of its 1'-epi-diastereoisomer over six steps for each is disclosed, where each of the enantiomers was obtained by preparative chiral phase HPLC purification. The key steps include the construction of a 2,3-dihydrobenzofuran moiety by two Claisen rearrangements and a one-step rearrangement/cyclization and subsequent tandem ester hydrolysis/oxy-Cope rearrangement/methylation to furnish the basic skeleton of burchellin. The structures and absolute configurations of the four stereoisomers were determined using spectroscopic data analyses and comparison of experimental and calculated electronic circular dichroism data. These stereoisomers were found to have potent antiviral effects against coxsackie virus B3, and is the first time that bioactivity has been reported for these compounds.

Urine cell-free DNA as a promising biomarker for early detection of non-small cell lung cancer.

BACKGROUND: While blood-derived cell-free DNA has been shown to be a candidate biomarker able to provide diagnostic and prognostic insight in cancer patients, little is known regarding the potential application of urine cell-free DNA (ucfDNA) in diagnosis of cancer. Thus, the aim of this study was to investigate ucfDNA concentration and integrity index as potential biomarkers for early detection of non-small-cell lung cancer (NSCLC). METHODS: Urine samples were collected from 35 healthy controls and 55 NSCLC patients at various tumor node metastasis (TNM) stages. Two long interspersed nuclear element 1 (LINE1) fragments (LINE1-97 and 266 bp) were quantified via quantitative real-time PCR (qPCR). DNA integrity index was calculated as the ratio of LINE1-266/LINE-97. RESULTS: LINE1 fragments concentrations of ucfDNA (LINE1-97, 266 bp) were significantly higher in NSCLC patients with stage III/IV than in stage I/II and in healthy controls. The receiver operating characteristic (ROC) curves for discriminating patients with stage III/IV from healthy controls had areas under the curves (AUC) of 0.84 and 0.886, respectively. Moreover, ucfDNA integrity LINE1-266/97 was significantly higher in patients with stage III/IV than in stage I/II and in healthy controls. The AUC of ROC curve for discriminating patients with stage III/IV from healthy controls was 0.800. Furthermore, LINE1-266 fragment concentration was significantly higher in lymph node metastasis (LNM)-positive patients relative to LNM-negative patients. The ROC curve for discriminating LNM-positive from LNM-negative patients had an AUC of 0.822. CONCLUSION: UcfDNA could serve as a promising biomarker for early detection of NSCLC.

Development and Characterization of PCL Electrospun Membrane-Coated Bletilla striata Polysaccharide-Based Gastroretentive Drug Delivery System.

The purpose of this study was to investigate the potential of Bletilla striata polysaccharide (BSP, a natural glucomannan material) for the development of a gastroretentive drug delivery system for the first time. Novel BSP-based porous wafer was prepared for levofloxacin hydrochloride (LFH) delivery by combining floating, swelling, and mucoadhesion mechanisms. The influences of BSP and ethyl cellulose (EC) on drug release and mucoadhesive strength were studied by 32 factorial design. The optimized matrix was coated with polycaprolactone (PCL) electrospun membrane by electrospinning and heat treatment technology. The optimized formula (F6, coated) exhibited Q4 h of 41.20 ± 1.90%, Q8 h of 76.49 ± 1.69%, and mucoadhesive strength of 86.11 ± 1.33 gf, and its drug release profile most closely resembled the Korsmeyer-Peppas model with anomalous diffusion driving mechanism. F6 (coated) also presented excellent buoyancy, preferred swelling characteristic due to the porous structure formed by freeze-drying. Meanwhile, the internal morphology, physical state, drug-excipient compatibility, and thermal behavior were recorded. The negligible cytotoxicity of F6 (coated) was observed in human gastric epithelial cell cultures. In the in vitro antimicrobial experiment, the prepared wafer exhibited obvious bacterial inhibition zone, and due to its longer gastric retention, the wafer also performed a more effective Helicobacter pylori clearance than free LFH in vivo. Graphical abstract.

Development of duplex-crossed allele-specific PCR targeting of TPMT*3B and *3C using crossed allele-specific blockers to eliminate non-specific amplification.

Prospective testing for variants in the thiopurine S-methyltransferase (TPMT) is considered a key process in the development of thiopurine therapy. This testing is done to avoid toxicity and side effects in the management of diverse immunological and malignant conditions. Real-time fluorescent PCR techniques using duplex-crossed allele-specific primers in a single tube (DCAS-PCR) were developed in this study to genotype the common loss-of-function TPMT*3B c.460G > A (rs1800460) and TPMT*3C c.719A > G (rs1142345) usually occurring in individuals of Chinese ethnicity. In this method, several integrated strategies were used to completely eliminate the non-specific amplification that is commonly presented in traditional allele-specific (AS) PCR. These strategies include using AS-primers (ASP) that both are artificially mismatched in the penultimate positions and phosphorothioate modifications in the 5'-termini positions. In the assay, an AS-blocker was used, locus-specific TaqMan (LST) probes were used and we used at least two fragments were simultaneously amplified in a single tube which satisfy the thermodynamic characteristics of DNA polymerase to eliminate non-specific amplification. In a group of 200 unselected subjects, the results showed that 8 samples were heterozygous of TPMT*3C, and all samples possessed wild-type TPMT*3B. There was no non-specific amplification, and the genotypes were 100% consistent with Sanger sequencing.

Construction of a Sequenceable Protein Mimetic Peptide Library with a True 3D Diversifiable Chemical Space.

We present here a library of protein mimetic bicyclic peptides. These nanosized structures exhibit rigid backbones and spatially diversifiable side chains. They present modular amino acids on all three linkages, providing access to a true 3D diversifiable chemical space. These peptides are synthesized through a Cu-catalyzed click reaction and a Ru-catalyzed ring-closing metathesis reaction. Their bicyclic topology can be reduced to a linear one, using Edman degradation and Pd-catalyzed deallylation reactions. The linearization approaches allow de novo sequencing through mass spectrometry methods. We demonstrate the function of a particular peptide that was identified through a high throughput screening against the E363-R378 epitope on the intrinsically disordered c-Myc oncoprotein. Intracellular delivery of this peptide could interfere with the c-Myc-mediated transcription and inhibit proliferation in a human glioblastoma cell line.

Novel Consensus Docking Strategy to Improve Ligand Pose Prediction.

Molecular docking, which mainly includes pose prediction and binding affinity calculation, has become an important tool for assisting structure-based drug design. Correctly predicting the ligand binding pose to a protein target enables the estimation of binding free energy using various tools. Previous studies have shown that the consensus method can be used to improve the docking performance with respect to compound scoring and pose prediction. In this report, a novel consensus docking strategy was proposed, which uses a dynamic benchmark data set selection to determine the best program combinations to improve the docking success rate. Using the complexes from PDBbind as a benchmark data set, a 4.9% enhancement in success rate was achieved compared with the best program.

Facile Synthesis of GdF3:Yb3+, Er3+, Tm3+@TiO2-Ag Core-Shell Ellipsoids Photocatalysts for Photodegradation of Methyl Orange Under UV, Visible, and NIR Light Irradiation.

To enhance solar energy utilization efficiency, goal-directed design of architectures by combining nanocomponents of radically different properties, such as plasmonic, upconversion, and photocatalytic properties may provide a promising method to utilize the most energy in sunlight. In this work, a new strategy was adopted to fabricate a series of plasmonic Ag nanoparticles decorated GdF3:Yb3+, Er3+, Tm3+-core@porous-TiO2-shell ellipsoids, which exhibit high surface area, good stability, broadband absorption from ultraviolet to near infrared, and excellent photocatalytic activity. The results showed that photocatalytic activities of the as-obtained photocatalysts was higher than that of pure GdF3:Yb3+, Er3+, Tm3+ and GdF3:Yb3+, Er3+, Tm3+@TiO2 samples through the comparison of photodegradation rates of methyl orange under UV, visible, and NIR irradiation. The possible photocatalytic mechanism indicates that hydroxyl radicals and superoxide radical play a pivotal role in the photodegradation. Furthermore, the materials also showed exceptionally high stability and reusability under UV, visible, and NIR irradiation. All these results reveal that core-shell hierarchical ellipsoids exhibit great prospects for developing efficient solar photocatalysts.