bluuebunny/crossref_metadata_2025 huggingface dataset:
BMI1 enhancer polymorphism underlies chromosome 10p12.31 association with childhood acute lymphoblastic leukemia
Authors: de Smith Adam J. , Walsh Kyle M. , Francis Stephen S. , Zhang Chenan , Hansen Helen M. , Smirnov Ivan , Morimoto Libby , Whitehead Todd P. , Kang Alice , Shao Xiaorong , Barcellos Lisa F. , McKean‐Cowdin Roberta , Zhang Luoping , Fu Cecilia , Wang Rong , Yu Herbert , Hoh Josephine , Dewan Andrew T. , Metayer Catherine , Ma Xiaomei , Wiemels Joseph L.
Published: June 2018

Genome‐wide association studies of childhood acute lymphoblastic leukemia (ALL) have identified regions of association at PIP4K2A and upstream of BMI1 at chromosome 10p12.31–12.2. The contribution of both loci to ALL risk and underlying functional variants remain to be elucidated. We carried out single nucleotide polymorphism (SNP) imputation across chromosome 10p12.31–12.2 in Latino and non‐Latino white ALL cases and controls from two independent California childhood leukemia studies, and additional Genetic Epidemiology Research on Aging study controls. Ethnicity‐stratified association analyses were performed using logistic regression, with meta‐analysis including 3,133 cases (1,949 Latino, 1,184 non‐Latino white) and 12,135 controls (8,584 Latino, 3,551 non‐Latino white). SNP associations were identified at both BMI1 and PIP4K2A. After adjusting for the lead PIP4K2A SNP, genome‐wide significant associations remained at BMI1, and vice‐versa (pmeta < 10−10), supporting independent effects. Lead SNPs differed by ethnicity at both peaks. We sought functional variants in tight linkage disequilibrium with both the lead Latino SNP among Admixed Americans and lead non‐Latino white SNP among Europeans. This pinpointed rs11591377 (pmeta = 2.1 x 10−10) upstream of BMI1, residing within a hematopoietic stem cell enhancer of BMI1, and which showed significant preferential binding of the risk allele to MYBL2 (p = 1.73 x 10−5) and p300 (p = 1.55 x 10−3) transcription factors using binomial tests on ChIP‐Seq data from a SNP heterozygote. At PIP4K2A, we identified rs4748812 (pmeta = 1.3 x 10−15), which alters a RUNX1 binding motif and demonstrated chromosomal looping to the PIP4K2A promoter. Fine‐mapping chromosome 10p12 in a multi‐ethnic ALL GWAS confirmed independent associations and identified putative functional variants upstream of BMI1 and at PIP4K2A.
Statin use and mortality among endometrial cancer patients: a Danish nationwide cohort study
Authors: Sperling Cecilie D. , Verdoodt Freija , Kjær Hansen Merete , Dehlendorff Christian , Friis Søren , Kjaer Susanne K.
Published: June 2018

Statin use has been linked to improved prognosis of some cancer types, however, for endometrial cancer, the results are equivocal. We therefore examined the effect of statin use on endometrial cancer mortality. From the Danish Cancer Registry, we identified all women in Denmark aged 30–84 years with primary endometrial cancer during 2000–2012. Data on drug use, mortality outcomes and potential confounders were retrieved from nationwide registries. We used Cox proportional hazards regression models to estimate hazard ratios (HRs) and 95% confidence intervals (CIs) for endometrial cancer‐specific and other‐cause mortality associated with statin use. Among 6,694 endometrial cancer patients, 753 died from endometrial cancer and 765 from other causes during a median follow‐up of 4.5 year (interquartile range: 1.9–8.1). We observed an inverse association between time‐varying postdiagnosis statin use (≥2 prescriptions) and endometrial cancer mortality (HR: 0.61, 95% CI: 0.48–0.77) compared to non‐use (<2 prescriptions). The associations did not differ substantially by intensity or cumulative amount of statin use. In secondary analyses including prediagnosis statin use, we observed reduced mortality among both continuing (pre‐ and postdiagnosis) users (HR 0.70, 95% CI 0.53–0.92) and new (postdiagnosis only) users (HR 0.43, 95% CI 0.29–0.65) compared to “never users.” In sensitivity analyses with fixed exposure periods after the endometrial cancer diagnosis, the inverse association was more pronounced more than 5 years after the diagnosis. Our findings suggest that statin use may be associated with improved survival in endometrial cancer patients.
Depletion of A‐type lamins and Lap2α reduces 53BP1 accumulation at UV‐induced DNA lesions and Lap2α protein is responsible for compactness of irradiated chromatin
Authors: Bártová Eva , Legartová Soňa , Krejčí Jana , Řezníčková Petra , Kovaříková Alena Svobodová , Suchánková Jana , Fedr Radek , Smirnov Evgeny , Hornáček Matúš , Raška Ivan
Published: June 2018

We studied how deficiency in lamins A/C and lamina‐associated polypeptide 2α (Lap2α) affects DNA repair after irradiation. A‐type lamins and Lap2α were not recruited to local DNA lesions and did not accumulate to γ‐irradiation‐induced foci (IRIF), as it is generally observed for well‐known marker of DNA lesions, 53BP1 protein. At micro‐irradiated chromatin of lmna double knockout (dn) and Lap2α dn cells, 53BP1 protein levels were reduced, compared to locally irradiated wild‐type counterpart. Decreased levels of 53BP1 we also observed in whole populations of lmna dn and Lap2α dn cells, irradiated by UV light. We also studied distribution pattern of 53BP1 protein in a genome outside micro‐irradiated region. In Lap2α deficient cells, identical fluorescence of mCherry‐tagged 53BP1 protein was found at both microirradiated region and surrounding chromatin. However, a well‐known marker of double strand breaks, γH2AX, was highly abundant in the lesion‐surrounding genome of Lap2α deficient cells. Described changes, induced by irradiation in Lap2α dn cells, were not accompanied by cell cycle changes. In Lap2α dn cells, we additionally performed analysis by FLIM (Fluorescence Lifetime Imaging Microscopy) that showed different dynamic behavior of mCherry‐tagged 53BP1 protein pools when it was compared with wild‐type (wt) fibroblasts. This analysis revealed three different fractions of mCherry‐53BP1 protein. Two of them showed identical exponential decay times (τ1 and τ3), but the decay rate of τ2 and amplitudes of fluorescence decays (A1‐A3) were statistically different in wt and Lap2α dn fibroblasts. Moreover, γ‐irradiation weakened an interaction between A‐type lamins and Lap2α. Together, our results demonstrate how depletion of Lap2α affects DNA damage response (DDR) and how chromatin compactness is changed in Lap2α deficient cells exposed to radiation.
Effects of curcumin on NF‐κB, AP‐1, and Wnt/β‐catenin signaling pathway in hepatitis B virus infection
Authors: Hesari AmirReza , Ghasemi Faezeh , Salarinia Reza , Biglari Hamed , Tabar Molla Hassan Agheel , Abdoli Vali , Mirzaei Hamed
Published: June 2018

Curcumin is a yellow‐orange powder derived from the Curcuma longa plant. Curcumin has been used extensively in traditional medicine for centuries. This component is non‐toxic and shown different therapeutic properties such as anti‐inflammatory, anti‐cancer, antiviral, anti‐bacterial, anti‐fungal, anti‐parasites, and anti‐oxidant. Hepatitis B virus (HBV) is a small DNA member of the genus Orthohepadnavirus (Hepadnaviridae family) which is a highly contagious blood‐borne viral pathogen. HBV infection is a major public health problem with 2 billion people infected throughout the world and 350 million suffering from chronic HBV infection. Increasing evidence indicated that curcumin as a natural product could be employed in the treatment of HBV patients. It has been showed that curcumin exerts its therapeutic effects on HBV patients via targeting a variety of cellular and molecular pathways such as Wnt/β‐catenin, Ap1, STAT3, MAPK, and NF‐κB signaling. Here, we summarized the therapeutic effects of curcumin on patients who infected with HBV. Moreover, we highlighted main signaling pathways (eg, NF‐κB, AP1, and Wnt/β‐catenin signaling) which affected by curcumin in HBV infections.
Expression of the ectodomain‐releasing protease ADAM17 is directly regulated by the osteosarcoma and bone‐related transcription factor RUNX2
Authors: Araya Héctor F. , Sepulveda Hugo , Lizama Carlos O. , Vega Oscar A. , Jerez Sofia , Briceño Pedro F. , Thaler Roman , Riester Scott M. , Antonelli Marcelo , Salazar‐Onfray Flavio , Rodríguez Juan Pablo , Moreno Ricardo D. , Montecino Martin , Charbonneau Martine , Dubois Claire M. , Stein Gary S. , van Wijnen Andre J. , Galindo Mario A.
Published: June 2018

Osteoblast differentiation is controlled by transcription factor RUNX2 which temporally activates or represses several bone‐related genes, including those encoding extracellular matrix proteins or factors that control cell‐cell, and cell‐matrix interactions. Cell‐cell communication in the many skeletal pericellular micro‐niches is critical for bone development and involves paracrine secretion of growth factors and morphogens. This paracrine signaling is in part regulated by “A Disintegrin And Metalloproteinase” (ADAM) proteins. These cell membrane‐associated metalloproteinases support proteolytic release (“shedding”) of protein ectodomains residing at the cell surface. We analyzed microarray and RNA‐sequencing data for Adam genes and show that Adam17, Adam10, and Adam9 are stimulated during BMP2 mediated induction of osteogenic differentiation and are robustly expressed in human osteoblastic cells. ADAM17, which was initially identified as a tumor necrosis factor alpha (TNFα) converting enzyme also called (TACE), regulates TNFα‐signaling pathway, which inhibits osteoblast differentiation. We demonstrate that Adam17 expression is suppressed by RUNX2 during osteoblast differentiation through the proximal Adam17 promoter region (−0.4 kb) containing two functional RUNX2 binding motifs. Adam17 downregulation during osteoblast differentiation is paralleled by increased RUNX2 expression, cytoplasmic‐nuclear translocation and enhanced binding to the Adam17 proximal promoter. Forced expression of Adam17 reduces Runx2 and Alpl expression, indicating that Adam17 may negatively modulate osteoblast differentiation. These findings suggest a novel regulatory mechanism involving a reciprocal Runx2‐Adam17 negative feedback loop to regulate progression through osteoblast differentiation. Our results suggest that RUNX2 may control paracrine signaling through regulation of ectodomain shedding at the cell surface of osteoblasts by directly suppressing Adam17 expression.
Inhibin α‐subunit inhibits BMP9‐induced osteogenic differentiation through blocking BMP/Smad signal and activating NF‐κB signal in mesenchymal stem cells
Authors: Huang Min , Cheng Ya‐Lin , Zeng Ji‐Tao , Su Xiao‐Ya , Liu Hong
Published: June 2018

Inhibin‐α, a member of the transforming growth factor (TGF‐β) superfamily, has been involved in bone turnover during the menopausal transition via endocrine effects, and it was previously reported that inhibins may antagonize the function of BMPs. Certainly, one of the most important functions of BMPs is to induce osteogenic differentiation. BMP9 as one of the most potent BMPs to induce osteogenic differentiation has gotten more and more attentions. Nonetheless, the effects of inhibin‐α on osteogenesis remain unknown. Besides, mesenchymal stem cells (MSCs) with the ability to differentiate into multiple mesenchymal lineages, including osteoblasts, adipocyte, chondrocytes, and myoblasts in vitro, have become the promising seed cells for bone tissue engineering. Here, we investigated the role of inhibin‐α on BMP9‐induced osteogenic differentiation in MSCs and tried to discover the mechanism underlying this process. We found inhibin‐α apparently reduced the classical osteogenic markers and the ectopic bone formation induced by BMP9. In addition, the ratio of OPG to RANKL is declined also in the presence of inhibin‐α. For mechanism, we found that exogenous expression of inhibin‐α inhibits BMP9‐induced osteogenic differentiation through blocking BMP/Smad signal transduction and activating NF‐κB signal which is repressed by BMP9. Thus, our findings indicated that inhibin‐α has a negative effect on BMP9‐induced osteogenic differentiation in MSCs, which may provide a novel insight into the regulation of skeletal development and new strategy for bone tissue engineering.
Enhanced development of mouse single blastomeres into blastocysts via the simultaneous inhibition of TGF‐β and ERK pathways in microdroplet culture
Authors: Yekani Farshid , Azarnia Mahnaz , Esfandiari Fereshteh , Hassani Seyedeh‐Nafiseh , Baharvand Hossein
Published: June 2018

Optimization of an in vitro culture that supports blastocyst (BL) development from single blastomeres (SBs) is essential to generate additional embryos for farm animals and humans and unravel the mechanisms that underlie totipotency. In this study, we have examined BL development from SBs that were derived from 2‐cell and 4‐cell mouse embryos in different media. Moreover, BLs were assessed for inner cell mass (ICM) by staining with Oct4. We found that BL development was improved in a lower volume of medium (1 µL) compared with a higher volume (5 µL). Furthermore, the supplementation of medium with the inhibitors of ERK1/2 and TGFβ (R2i) signaling pathways in 1 µL droplets of T6 medium improved BL development. The co‐culture of SBs with intact embryos in the presence of R2i showed more BL development and ICM to trophectoderm cell number ratio in comparison with SB culture and SB group culture. We also observed reduced total cell number, ICM, and trophectoderm cell numbers in all of the SB culture conditions versus intact embryo development. These findings might facilitate the successful generation of additional embryos for biomedical applications and elucidate the mechanisms that underlie totipotency.
Immunophenotypes and clinical features of lymphocytes in the labial gland of primary Sjogren's syndrome patients
Authors: Sun Wenwen , Zhang Na , Zhang Yujie , Shao Zonghong , Gong Lu , Wei Wei
Published: June 2018

Objective

To investigate consistency of lymphocyte immunophenotype between labial gland and peripheral blood in patients with primary Sjogren's syndrome (pSS).

Methods

Seventy‐one pSS patients and 35 patients with maxillofacial trauma were included in the study. Based on the ratio of CD20 to CD3 in labial gland from 71 pSS patients, they were divided into the high and (n = 48) and low CD20 expression group (n = 23). Lymphocyte immunophenotypes in labial glands, course of disease, erythrocyte sedimentation rate (ESR), C‐reactive protein, immunoglobulin, and complement levels were analyzed.

Results

In the labial gland, the levels of IgG, IgA, IgM, and C3c were higher, but C1q was lower in the pSS group than in the control group (all P < .05). CD20 was detected in labial gland samples of all pSS patients, in which CD3 was positive in 66 (93.0%) patients, and negative in 5 (7.0%). The plasma levels of IgG, IgA, IgM, and CRP, and ESR were higher, but serum C4 level was lower in pSS patients than in the control group (all P < .01). Serum IgG level, ESR, and labial gland CD20 were higher in the high CD20 expression group than the low expression group (all P < .05).

Conclusion

Primary Sjogren's syndrome patients had a higher expression of CD20 positive infiltrating lymphocytes of the labial gland, accompanied with the changes of immunoglobulins, and complements in both the labial gland and peripheral blood.
Circulating microRNAs as diagnostic and therapeutic biomarkers in gastric and esophageal cancers
Authors: Jamali Leila , Tofigh Roghayeh , Tutunchi Sara , Panahi Ghodratollah , Borhani Fatemeh , Akhavan Saeedeh , Nourmohammadi Parisa , Ghaderian Sayyed M.H. , Rasouli Milad , Mirzaei Hamed
Published: June 2018

Gastric and esophageal cancers are as main cancers of the gastrointestinal (GI) tract, which are associated with poor diagnosis and survival. Several efforts were made in the past few decades to finding effective therapeutic approaches, but these approaches had several problems. Finding new biomarkers is a critical step in finding new approaches for the treatment of these cancers. Finding new biomarkers that cover various aspects of the diseases could provide a choice of suitable therapies and better monitoring of patients with these cancers. Among several biomarkers tissue specific and circulating microRNAs (miRNAs) have emerged as powerful candidates in the diagnosis of gastric and esophageal cancers. MiRNAs are small noncoding single‐stranded RNA molecules that are found in the blood and regulate gene expression. These have numerous characteristics that make them suitable for being used as ideal biomarkers in cancer diagnosis. Research has indicated that the level and profile of miRNA in serum and plasma are very high. They are potentially noninvasive and sensitive enough to detect tumors in their primary stages of infection. Multiple lines of evidence indicate that the presence, absence, or deregulation of several circulating miRNAs (i.e., let‐7a, miR‐21, miR‐93, miR‐192a, miR‐18a, and miR‐10b for gastric cancer, and miR‐21, miR‐375, miR‐25‐3p, miR‐151a‐3p, and miR‐100‐3p for esophageal cancer) are associated with initiation and progression of gastric and esophageal cancers. The aim of this review is to highlight the recent advances in the roles of miRNAs in diagnosis and treatment of gastric and esophageal cancers.
Establishment of an in vitro organoid model of dermal papilla of human hair follicle
Authors: Gupta Abhishak C. , Chawla Shikha , Hegde Ashok , Singh Divya , Bandyopadhyay Balaji , Lakshmanan Chandrasekharan C. , Kalsi Gurpreet , Ghosh Sourabh
Published: June 2018

Human hair dermal papilla (DP) cells are specialized mesenchymal cells that play a pivotal role in hair regeneration and hair cycle activation. The current study aimed to first develop three‐dimensional (3D) DP spheroids (DPS) with or without a silk–gelatin (SG) microenvironment, which showed enhanced DP‐specific gene expression, resulting in enhanced extracellular matrix (ECM) production compared with a monolayer culture. We tested the feasibility of using this DPS model for drug screening by using minoxidil, which is a standard drug for androgenic alopecia. Minoxidil‐treated DPS showed enhanced expression of growth factors and ECM proteins. Further, an attempt has been made to establish an in vitro 3D organoid model consisting of DPS encapsulated by SG hydrogel and hair follicle (HF) keratinocytes and stem cells. This HF organoid model showed the importance of structural features, cell–cell interaction, and hypoxia akin to in vivo HF. The study helped to elucidate the molecular mechanisms to stimulate cell proliferation, cell viability, and elevated expression of HF markers as well as epithelial–mesenchymal crosstalks, demonstrating high relevance to human HF biology. This simple in vitro DP organoid model system has the potential to provide significant insights into the underlying mechanisms of HF morphogenesis, distinct molecular signals relevant to different stages of the hair cycle, and hence can be used for controlled evaluation of the efficacy of new drug molecules.
Development of an extraction method for the quantification of lignans in espresso coffee by using HPLC‐MS/MS triple quadrupole
Authors: Angeloni Simone , Navarini Luciano , Sagratini Gianni , Torregiani Elisabetta , Vittori Sauro , Caprioli Giovanni
Published: June 2018

Lignans are polyphenolic compounds that are considered phytoestrogens for their plant origins, and they possess different biological activities. Three different extraction methods, ie, “dilute and shoot”, acidic hydrolysis, and enzymatic digestion, have been compared for extracting lignans (secoisolariciresinol (SECO), matairesinol (MAT), and lariciresinol (LARI)) from espresso coffee (EC) by using high‐performance liquid chromatography (HPLC) tandem mass spectrometry (MS/MS). The best recovery values (SECO: 97%, LARI: 98%, and MAT: 93%) were obtained by using enzymatic hydrolysis with Clara‐Diastase at 10% (w/v), keeping the sample at 37°C for 3 hours. For this reason, this method has been chosen and then applied to quantify lignans in 9 different EC samples from 5 different geographical origins (Brazil, Colombia, El Salvador, Ethiopia, and India). Secoisolariciresinol and LARI were found in all EC samples from 27.9 to 52.0 μg L−1 and from 5.3 to 27.8 μg L−1 respectively, contrary to MAT that it was not possible to detect it in each type of coffee. This method confirms the high specificity and sensitivity of MS/MS system for detecting bioactives in complex matrix such as coffee.
Reduction in Pseudomonas aeruginosa and Staphylococcus aureus biofilms from implant materials in a diffusion dominated environment
Authors: Moley James P. , McGrath Mary S. , Granger Jeffrey F. , Stoodley Paul , Dusane Devendra H.
Published: June 2018

Antibiotic‐loaded calcium sulfate beads (CS‐B) are used to treat biofilm‐related periprosthetic joint infections (PJI). A previous study has shown that such beads are effective in reducing lawns biofilms grown on agar plates; however, the ability of CS‐B to eradicate biofilms grown on solid orthopedic material surfaces has not been investigated. We grew biofilms of bioluminescent strains of Pseudomonas aeruginosa Xen41 and a USA300 MRSA Staphylococcus aureus SAP231 on ultra‐high molecular weight polyethylene (PE), hydroxyapatite (HA), and 316L stainless steel (SS) coupons for three days under static growth conditions, with daily nutrient exchange. The coupons were rinsed with sterile phosphate buffered saline (PBS) to remove planktonic bacteria and placed in a petri dish, surrounded by four either antibiotic vancomycin and tobramycin loaded (CS‐BV+T) or unloaded beads (CS‐BU). A thin layer of agar was overlaid to simulate a periprosthetic infection where an implant abuts soft tissue and then incubated for 72 h. The amount of biofilm was measured by bioluminescence imaging (BLI) for activity and viable cell count (CFUs). Coupons exposed to CS‐BV+T showed a significant reduction in the amount of biofilm within 24 h, regardless of the bacterial strain or material type. The coupons exposed to control CS‐BU had no effect on bacteria over 72 h. Statement of Clinical Significance: Antibiotic‐loaded calcium sulfate beads (CS‐B) were effective in significantly reducing mature biofilms of P. aeruginosa and S. aureus from orthopedic relevant surfaces in our in vitro agar model. © 2018 Orthopaedic Research Society. Published by Wiley Periodicals, Inc. J Orthop Res 36:3081–3085, 2018.
Characterization of Klason lignin samples isolated from beech and aspen using microbore column size‐exclusion chromatography
Authors: Beňo Erik , Góra Róbert , Hutta Milan
Published: June 2018

The present study is focused on the separation and characterization of lignin samples isolated by Klason method from European beech (Fagus sylvatica) broadleaf hardwood and European aspen (Populus tremula) broadleaf softwood by size‐exclusion chromatography. The separation was carried out using dimethylformamide as major component of the mobile phase and a 3 mm id microbore column packed with hydroxyethyl methacrylate gel, calibrated with polystyrene standards. The influence of mobile phase composition and sample solvent composition on the chromatographic behavior and molar mass distributions was investigated.
Impact of Self‐Blame on Cognitive Processing Therapy: A Comparison of Treatment Outcomes
Authors: Stayton Laura E. , Dickstein Benjamin D. , Chard Kathleen M.
Published: June 2018

Research suggests that cognitive processing therapy (CPT) may be a particularly well‐suited intervention for trauma survivors who endorse self‐blame; however, no study has examined the impact of self‐blame on response to CPT. Accordingly, the current study compared response to CPT between two groups of veterans seeking residential treatment for posttraumatic stress disorder (PTSD). In one group, participants endorsed low self‐blame at pretreatment (n = 133) and in the other group, participants endorsed high self‐blame (n = 133). Results from multilevel modeling analysis suggest that both groups experienced significant reductions in PTSD symptoms as measured by the PTSD Checklist, B = −1.58, SE = 0.11; 95% CI [−1.78, −1.37]; t(1654) = −14.97, p < .001. After controlling for pretreatment symptom severity and additional covariates, there was no difference in treatment response between the low‐ and high‐self‐blame groups, Time × Self‐blame interaction: B = 0.18, SE = 0.12; 95% CI = [−0.06, 0.42]; t(1646) = 1.49, p = .138. This suggests that CPT is an effective treatment for individuals exposed to trauma, regardless of level of self‐blame.
Highly Fluorescent Merocyanine and Cyanine PMMA Copolymers
Authors: Pasch Peter , Papadopoulos Julian , Goralczyk Andreas , Hofer Marc L. , Tabatabai Monir , Müller Thomas J. J. , Hartmann Laura
Published: June 2018

Polymerizable merocyanine and cyanine dye monomers are synthesized and applied in a statistical copolymerization with methylmethacrylate, giving a series of highly fluorescent poly(methyl methacrylate) (PMMA) copolymers. Photophysical properties of yellow to red merocyanine‐ and of pink to dark purple cyanine‐containing copolymers are studied by fluorescence spectroscopy in solid state as well as in different solvents. The highest quantum yield measured in the solid state is observed for copolymers with the lowest dye content: 16% for merocyanine‐based and 13% for cyanine‐based copolymers, respectively. Fluorescence properties in solution show positive solvatochromism for both merocyanine monomer and copolymer. Copolymer, in comparison to monomer, is hypsochromically shifted to lower wavelengths which point toward H‐aggregation of the chromophores in the copolymer matrix.
Facile Synthesis and Photoactivity of Merocyanine‐Photoacid Polymers
Authors: Khalil Thaaer , Alharbi Arwa , Baum Clayton , Liao Yi
Published: June 2018

In recent years, merocyanine photoacids have been utilized to control various chemical processes using visible light and have found applications in materials, energy, and biomedical areas. Molecular merocyanine photoacids are commonly used in the previous works. Covalently linking the photoacids to polymers improves their compatibility with different media, avoids leakage problems, and allows a localized proton concentration to be produced. However, the phenolic and indolinium moieties of the photoacids make them difficult to be polymerized with common methods. In this work, the monomer of a merocyanine photoacid is converted to a spiropyran in situ by adding trimethylamine to a dimethyl sulfoxide (DMSO) solution of the monomer. Free radical polymerization yields the polymers of the spiropyran, which is acidified to regenerate the photoacid. The photoacid polymers prepared show good solubility, photoacidity, and reversibility. Irradiating a thin film of a photoacid polymer doped with methyl orange through a mask copies the pattern of the mask to the film. The pattern can be erased by heating the film at 80 °C for 10 min, and a new pattern is created by irradiation through a different mask.
Heterocyclic Analogs of Sulforaphane Trigger DNA Damage and Impede DNA Repair in Colon Cancer Cells: Interplay of HATs and HDACs
Authors: Okonkwo Adaobi , Mitra Joy , Johnson Gavin S. , Li Li , Dashwood Wan Mohaiza , Hegde Muralidhar L. , Yue Chen , Dashwood Roderick H. , Rajendran Praveen
Published: June 2018

Scope

DNA repair inhibitors have broad clinical applications in tumor types with DNA repair defects, including colorectal cancer (CRC). Structural analogs of the anticancer agent sulforaphane (SFN) were investigated as modifiers of histone deacetylase (HDAC) and histone acetyltransferase (HAT) activity, and for effects on DNA damage/repair pertinent to human CRC.

Methods and results

In the polyposis in rat colon (Pirc) model, single oral administration of SFN and structurally related long‐chain isothiocyanates (ITCs) decreased histone deacetylase 3 (HDAC3) expression and increased pH2AX levels markedly in adenomatous colon polyps, extending prior observations on HDAC3 inhibition/turnover in cell‐based assays. Colon cancer cells at a high initial plating density had diminished cytotoxicity from SFN, whereas novel tetrazole‐containing heterocyclic analogs of SFN retained their efficacy. The potent SFN analogs triggered DNA damage, cell cycle arrest, apoptosis, and loss of a key DNA repair regulator, C‐terminal binding protein (CtBP) interacting protein (CtIP). These SFN analogs also altered HAT/HDAC activities and histone acetylation status, lowered the expression of HDAC3, P300/CBP‐associated factor (PCAF) and lysine acetyltransferase 2A (KAT2A/GCN5), and attenuated homologous recombination (HR)/non‐homologous end joining (NHEJ) repair activities in colon cancer cells.

Conclusion

Novel tetrazole‐containing heterocyclic analogs of SFN provide a new avenue for chemosensitization in colon cancer cells via modulation of HAT/HDAC activities and associated DNA damage/repair signaling pathways.
Optimal motion planning in rapid‐fire combat situations with attacker uncertainty
Authors: Walton Claire , Lambrianides Panos , Kaminer Isaac , Royset Johannes , Gong Qi
Published: June 2018

This article provides a modeling framework for quantifying cost and optimizing motion plans in combat situations with rapid weapon fire, multiple agents, and attacker uncertainty characterized by uncertain parameters. Recent developments in numerical optimal control enable the efficient computation of numerical solutions for optimization problems with multiple agents, nonlinear dynamics, and a broad class of objectives. This facilitates the application of more realistic, equipment‐based combat models, which track both more realistic models, which track both agent motion and dynamic equipment capabilities. We present such a framework, along with a described algorithm for finding numerical solutions, and a numerical example.
Hydrogen Bonding Regulates the Rigidity of Liposome‐Encapsulated Chlorin Photosensitizers
Authors: Vetta Martina De , González Leticia , Nogueira Juan J.
Published: June 2018

Liposomal formulations facilitate the administration of hydrophobic drugs, avoiding precipitation and aggregation phenomena when injected in polar solvents. The integration of the photosensitizer into the liposome may alter the fluidity of the system and, thus, modify the delivery process of the drug. Such a change has been observed for the liposomal formulation of Temoporfin, which is one of the most potent chlorin photosensitizers employed in photodynamic therapy. Here, all‐atom molecular dynamics simulations have been performed to identify the nature of the intermolecular interactions that might be responsible of the different lipids freedom of motion when the drug is introduced in the bilayer. It is found that Temoporfin participates as a hydrogen donor in strong hydrogen‐bonding interactions with the polar groups of the phospholipids. The theoretical analysis suggests that the rigidity of drug/liposome complexes can be modulated by considering the different hydrogen‐bond ability of the photosensitizer and the carrier material.
Partial Substitution of Potassium with Sodium in the K2Ti2(PO4)3 Langbeinite‐Type Framework: Synthesis and Crystalline Structure of K1.75Na0.25Ti2(PO4)3
Authors: Zatovsky Igor V. , Strutynska Nataliia Yu. , Hizhnyi Yuriy A. , Nedilko Sergiy G. , Slobodyanik Nickolai S. , Klyui Nickolai. I.
Published: June 2018

The interaction of TiN with Na2O–K2O–P2O5 melts was investigated at (Na+K)/P molar ratios of 0.9, 1.0, and 1.2 and at Na/K molar ratios of 1.0 and 2.0. Interactions in the system led to the loss of nitrogen and the partial loss of phosphorus and resulted in the formation of KTiP2O7 and langbeinite‐type K2−xNaxTi2(PO4)3 (x=0.22–0.26) solid solutions over the temperature range of 1173 to 1053 K. The phase compositions of the obtained samples were determined by using X‐ray diffraction (including Rietveld refinement), scanning electron microscopy (using energy‐dispersive X‐ray spectroscopy and element mapping), FTIR spectroscopy, and thermogravimetric analysis/differential thermal analysis. K1.75Na0.25Ti2(PO4)3 was characterized by single‐crystal X‐ray diffraction [P213 space group, a=9.851(5) Å]. The 3D framework is built up by TiO6 octahedra and PO4 tetrahedra sharing all the oxygen vertices with the formation of cavities occupied by K(Na) cations. Only one of the two crystallographically inequivalent potassium sites is partially substituted by sodium, and this was confirmed by calculating the bond‐valence sum. The thermodynamic stability of K1.75Na0.25Ti2(PO4)3 crystals and the preferable occupation sites of NaK cationic substitutions were investigated by DFT‐based electronic structure calculations performed by the plane‐wave pseudopotential method.
A Multiple Stimuli‐Sensitive Low‐Molecular‐Weight Gel with an Aggregate‐Induced Emission Effect for Sol–Gel Transition Detection
Authors: Wang Hao , Liu Qihong , Hu Yalong , Liu Miaochang , Huang Xiaobo , Gao Wenxia , Wu Huayue
Published: June 2018

A low‐molecular‐weight gel (LMWG) with a hydrazone moiety and an aggregate‐induced emission (AIE) unit was fabricated; the self‐assembly and disassembly of the LMWG under different stimuli conditions were studied. The LMWG exhibited multiple stimuli sensitivity with temperature, light, ions, and ionic strength. The hydrazone was integrated into the gelator to act as ion sensing sites and hydrogen bond donor groups to fulfil the task of ion recognition of Ni2+, BH4−, and OH−, as well as ion‐controlled reversible sol–gel recovery by adding H+ for deprotonation; it also broke under UV irradiation to evoke light‐sensitivity. In addition, the sol–gel transition of the gel was detected by the AIE effect. The research provided an effective strategy in fabricating multiple stimuli‐sensitive LMWGs for potential biomedical applications.
The Effect of Polymer Structures on Complete Degradation: A First‐Principles Study
Authors: Zhu Yu , Zhang Depeng , Zhang Zhanwen , Wang Zhigang
Published: June 2018

The widespread application of hydrocarbon polymer materials has spurred an increasing interest in the study of their dissociation mechanism, which is related to key issues such as environmental protection. In this work, the last‐step dissociation characteristics of carbon chain polymers were investigated. By using density functional theory, we considered all possible structures, including three typical normal linkage polymers and four typical abnormal linkage ones. In these structures, it can be found that the energy barrier required for the complete degradation of chain‐end saturated and unsaturated polymers are in the range of 3.42 to 4.78 eV and 0.35 to 1.31 eV, respectively. It shows that the unsaturated polymer is easier to degrade. Interestingly, as for three linkages of the polymer, the calculated results further suggest that the energy barrier of head‐to‐head, head‐to‐tail, and tail‐to‐tail linkages of the polymer dissociating to produce the monomer increase, no matter if the chain‐end is saturated or not. Therefore, we form a regular understanding of how to achieve the complete degradation of the polymer. In addition, analyses of the bond characteristics and electronic structures agree with the results of the energy barrier measurements. Meanwhile, the spin population analysis presents an obvious net spin transfer process in depolymerization reactions. We hope that the current results can provide a basic insight into polymer degradation.
Uranium(VI) Complexes with a Calix[4]arene‐Based 8‐Hydroxyquinoline Ligand: Thermodynamic and Structural Characterization Based on Calorimetry, Spectroscopy, and Liquid–Liquid Extraction
Authors: Bauer Anne , Jäschke Astrid , Schöne Sebastian , Barthen Robert , März Juliane , Schmeide Katja , Patzschke Michael , Kersting Berthold , Fahmy Karim , Oertel Jana , Brendler Vinzenz , Stumpf Thorsten
Published: June 2018

The environmental aspects of ore processing and waste treatment call for an optimization of applied technologies. There, understanding of the structure and complexation mechanism on a molecular scale is indispensable. Here, the complexation of UVI with a calix[4]arene‐based 8‐hydroxyquinoline ligand was investigated by applying a wide range of complementary methods. In solution, the formation of two complex species was proven with stability constants of log ß1:1=5.94±0.02 and log ß2:1=6.33±0.01, respectively. The formation of the 1:1 complex was found to be enthalpy driven [ΔH1:1=(−71.5±10.0) kJ mol−1; TΔS1:1=(−37.57±10.0) kJ mol−1], whereas the second complexation step was found to be endothermic and entropy driven [ΔH2:1=(32.8±4.0) kJ mol−1; TΔS2:1=(68.97±4.0) kJ mol−1]. Moreover, the molecular structure of [UO2(H6L)(NO3)](NO3) (1) was determined by single‐crystal X‐ray diffraction. Concluding, radiotoxic UVI was separated from a EuIII‐containing solution by the calix[4]arene‐based ligand in solvent extractions.
Novel back contact reflector for high efficiency and double‐graded Cu(In,Ga)Se2 thin‐film solar cells
Authors: Bissig Benjamin , Carron Romain , Greuter Lukas , Nishiwaki Shiro , Avancini Enrico , Andres Christian , Feurer Thomas , Buecheler Stephan , Tiwari Ayodhya N.
Published: June 2018

For highest efficiency Cu(In,Ga)Se2 thin‐film solar cells, the V‐shaped bandgap grading can result in residual transmission through the absorber layer and parasitic absorbance in the Mo back contact. To improve the back contact reflectance, absorbers were grown in a multistage process on Mo/Al/InZnO substrates. Additionally, ultrathin layers of Mo and MoSeX were introduced at the InZnO‐absorber interface. Effects of the different back contacts on device performance, absorber morphology, and composition are characterized and discussed. Finally, a numerical model is proposed to understand the experimentally observed increase in device current density of 0.3 to 0.8 mAcm−2.
Catalytic Action of Submicrometer Spherical Ta/Ph‐Fe on Combustion of AP/HTPB Propellant
Authors: Song Naimeng , Liu Jianchao , Zhang Guoying , Yan Zhenzhan , Gao Hongxu , Yang Li
Published: June 2018

This paper describes the preparation of two combustion catalysts Tannin‐Fe (Ta−Fe) and Phloroglucinol‐Fe (Ph−Fe) by spray drying. The particle size and morphology of the particles are observed by scanning electron microscopy (SEM). The results of SEM image show that the particles are regular spherical and very good dispersion. The diameter of most spherical particles is about 1 μm. The effects of Ta−Fe and Ph−Fe on the thermal decomposition of RDX and AP were tested by differential scanning calorimeter (DSC). DSC dates show that Ta−Fe and Ph−Fe can advance the high temperature exothermic peak of AP 18.0 °C and 16.1 °C, respectively. The burning rates illustrates that both Ta−Fe and Ph−Fe can significantly increase the combustion rate of HTPB propellants. The formulation with 2 mass% Ta−Fe shows an average 21.31 % increase in burning rate and has a low value of the exponent n=0.48. The formulation with 2 mass%Ph−Fe has a burning rate 20 to 60 % larger than that of the initial AP/HTPB/Al formulation, and has a lowest exponent n=0.45.
Synthesis, Crystal Structure, and Performance of 2,2’,2’’,4,4’,4’’,6,6’,6’’‐Nonanitro‐1,1’ : 3’,1’’‐Terphenyl (NONA)
Authors: Yang Feng , Li Yong‐Xiang , Chai Xiao‐Xiao , Dang Xin
Published: June 2018

The famous heat‐resistant explosive‐2,2’,2’’,4,4’,4’’,6,6’,6’’‐nonanitro‐1,1’:3’,1’’‐terphenyl (NONA) was synthesized by the Ullmann reaction, and its separation and purification was achieved by the solvent‐antisolvent method and the anisole reflux method, which are more simple and easy to operate than conventional methods. The molecular structure of NONA was characterized by X‐ray single crystal diffraction, FT‐IR, 1H NMR, mass spectrometry and elemental analysis. The thermal behavior of NONA was studied by thermogravimetric‐differential scanning calorimetry (TG‐DSC), Moreover, the heats of formation, detonation properties, and bond dissociation of NONA were calculated. The results show that the NONA crystals belong to the orthorhombic system and the Pbca (61) space group where a=16.8223 (11) Å, b=11.9573 Å, c=23.0972 (14) Å, a/b=1.4069, b/c=0.5177, c/a=1.3730, V=4645.99(50) Å3, ρ=1.81644 g/cm3, Z=8, and F(000)=2560. The decomposition temperature is 364.8 °C, the calculated heats of formation is −148.2 kJ/mol, the detonation velocity and detonation pressure are 7720.66 m/s and 26.58 GPa, respectively, and the initiation bond is C(3)‐NO2 with a dissociation energy of 249.3 kJ/mol.
In‐Situ Co‐Arc Discharge Synthesis of Fe3O4/SWCNT Composites for Highly Effective Microwave Absorption
Authors: Kuchi Rambabu , Nguyen Hieu M. , Dongquoc Viet , Van Phuoc Cao , Surabhi Srivathsava , Yoon Soon‐Gil , Kim Dojin , Jeong Jong‐Ryul
Published: June 2018

Fe3O4 nanoparticles dispersed on single‐walled carbon nanotube (SWCNT) composites are synthesized through a simple in‐situ co‐arc discharge process followed by an annealing process. A well‐integrated Fe3O4/SWCNT composite exhibiting the strong microwave absorption (MA, −36.9 dB at 10.5 GHz) and a wide effective bandwidth (5.5 GHz) is obtained by controlling the annealing conditions. The high effective MA performance of this composite was ascribed to the well integration of magnetic nanoparticles (Fe3O4) on the SWCNT, creating a synergetic effect. This work demonstrates an economical approach to produce Fe3O4/SWCNT composites with good MA performance.
Amorphous Sn‐Ti Oxides: A Combined Molecular Dynamics and Density Functional Theory Study
Authors: Fritsch Daniel
Published: June 2018

Ternary amorphous Sn‐Ti oxides constitute one branch of the larger quaternary amorphous Zn‐Sn‐Ti oxides that have received considerable attention as In‐free alternatives to industry standard transparent conductive oxide materials. Here, ab initio molecular dynamics and a permutation operation have been applied to generate amorphous structure models for the whole ternary amorphous (SnO2)1−x(TiO2)x (0 ≤ x ≤ 1) oxides, where structural relaxations have been carried out employing density functional theory combined with the PBEsol functional revised for solids. Subsequent calculations of the optical properties (dielectric functions and absorption coefficient) additionally employed the hybrid functional HSE06 to yield a better description of the optical gaps. The results are discussed with respect to available experimental and theoretical data and additionally take into account the properties of the bulk crystalline end members, rutile SnO2 and TiO2, respectively.
Low‐Coherence Interferometer with Nanocrystalline Diamond Films with Potential Application to Measure Small Biological Samples
Authors: Hirsch Marzena , Kosowska Monika , Majchrowicz Daria , Struk Przemysław , Wierzba Paweł , Ficek Mateusz , Sankaran Kamatchi J. , Haenen Ken , Jędrzejewska‐Szczerska Małgorzata
Published: June 2018

The study investigates a case of a low‐coherence fiber‐optic Fabry–Pérot interferometer with a nanocrystalline diamond (NCD) mirror. The method of achieving double density of interference fringes is proposed by the application of birefringent material in the cavity of the interferometer. It can be used to reduce sample volume in comparison to conventional interferometers. The use of a biocompatible diamond mirror makes it specifically well suited for application in biosensing. The fabrication process and surface characterization of the nitrogen‐doped NCD and boron‐doped NCD films are described. The results of numerical modeling and experimental measurements are discussed.
Direct Imaging of Valence‐Sensitive X‐Ray Fluorescence Holograms of Fe3O4
Authors: Ang Artoni Kevin R. , Matsushita Tomohiro , Hashimoto Yusuke , Happo Naohisa , Yamamoto Yuta , Mizuguchi Masaki , Sato‐Tomita Ayana , Shibayama Naoya , Sasaki Yuji C. , Kimura Koji , Taguchi Munetaka , Daimon Hiroshi , Hayashi Kouichi
Published: June 2018

X‐ray fluorescence holography (XFH) is typically performed using zero‐dimensional detectors. This makes data acquisition in synchrotron facilities time consuming. Here, we report the first direct imaging of the X‐ray fluorescence hologram of a Fe3O4 sample using a 2D hybrid detector. The apparatus, data acquisition and data processing are described here. The recorded Fe Kα hologram agreed well with simulations, and the atomic images reconstructed using the SPEA‐L1 algorithm showed agreement with the expected Fe and O positions. Furthermore, by tuning the incident X‐ray energy, fluorescence from the Fe3+ cations can be suppressed, allowing the imaging of Fe Kα holograms from Fe2.5+ cations. The valence‐sensitivity of the holograms was confirmed by the appearance of different sets of Kossel lines in the hologram, and in the atomic reconstructions. Reconstructions from the holograms from Fe2.5+ cations show that these emitters are located on octahedral sites, and the reconstruction from the Fe3+ holograms shows emitters on the tetrahedral sites. These results demonstrate that the new 2D hybrid detector‐based apparatus is a good XFH alternative that can be used to clarify structures of multi‐valence materials. Further applications to radiation‐damage sensitive samples, and even time‐resolved XFH experiments can also be achieved using this new XFH apparatus.
Unexpected Composition Dependence of the First Sharp Diffraction Peak in an Alcohol–Aldehyde Liquid Mixture:n‐Pentanol and Pentanal
Authors: Pethes Ildikó , Temleitner László , Tomšič Matija , Jamnik Andrej , Pusztai László
Published: June 2018

The total scattering structure factors of pure liquidn‐pentanol, pentanal, and five of their mixtures, as determined by high energy synchrotron X‐ray diffraction experiments, are presented. For the interpretation of measured data, molecular dynamics computer simulations are performed, utilizing “all‐atom” type force fields. The diffraction signals in general resemble each other over most of the monitored scattering variable,Q, range above 1 Å−1, but the absolute values of the intensities of the small‐angle scattering maximum (“pre‐peak,” “first sharp diffraction peak”), around 0.6 Å−1, change in an unexpected fashion, non‐linearly with the composition. Molecular dynamics simulations are not able to reproduce this low‐Qbehavior; on the other hand, they do reproduce the experimental diffraction data above 1 Å−1rather accurately. Partial radial distribution functions are calculated based on the atomic coordinates in the simulated configurations. Inspection of the various OO and OH partial radial distribution functions clearly shows that both the alcoholic and the aldehydic oxygens form hydrogen bonds with the hydrogen atoms of the alcoholic OH‐group.
A Highly Selective Fluorescence Turn‐On Probe for the Sensing and Bioimaging of Hypochlorite Anion in Aqueous Media
Authors: Lohar Somenath , Patra Ayan , Roy Priya , Babu Santi P. Sinha , Chattopadhyay Pabitra
Published: June 2018

A newly designed and structurally characterized 2,6‐diformyl −4‐methyl‐phenol based moiety detects the hypochlorite ions as low as 75.9 nM selectively in DMSO–H2O (1:9, v/v) solution (100 mM HEPES buffer, pH 7.4) based on oxidation cleavage reaction of the thioacetal linkage. To establish this reaction based pathway in favor of sensing hypochlorite ions, the detailed spectroscopic studies have been carried out systematically supported by theoretical (DFT) studies. The efficacy of this non‐cytotoxic probe has been checked by acquiring the fluorescence images of the distribution of the hypochlorite (ClO−) ion in living cells.