bluuebunny/crossref_metadata_2025_split huggingface dataset:
Conceptualization and Synthesis of the First Inosito‐Inositol (Decahydroxydecalin, DHD): In silico Binding to β‐Amyloid Protein
Authors: Rashid Showkat , Bhat Bilal A. , Mehta Goverdhan 
Published: August 2020

AbstractPreviously unknown entities in the form of 1,2,3,4,5,6,7,8,9,10‐decahydroxydecalins (DHDs) have been conceptualized and the first member of this class, an inosito‐inositol, has been synthesized from aromatic hydrocarbon naphthalene following a flexible strategy that is amenable to diversity creation. The DHD accessed here has been subjected to preliminary in silico evaluation with Aβ and may hold some promise in Alzheimer's disease therapeutics.
Tuning of Morphology by Chirality in Self‐Assembled Structures of Bis(Urea) Amphiphiles in Water
Authors: Tosi Filippo , Berrocal José Augusto , Stuart Marc C. A. , Wezenberg Sander J. , Feringa Ben L. 
Published: August 2020

AbstractWe present the synthesis and self‐assembly of a chiral bis(urea) amphiphile and show that chirality offers a remarkable level of control towards different morphologies. Upon self‐assembly in water, the molecular‐scale chiral information is translated to the mesoscopic level. Both enantiomers of the amphiphile self‐assemble into chiral twisted ribbons with opposite handedness, as supported by Cryo‐TEM and circular dichroism (CD) measurements. The system presents thermo‐responsive aggregation behavior and combined transmittance measurements, temperature‐dependent UV, CD, TEM, and micro‐differential scanning calorimetry (DSC) show that a ribbon‐to‐vesicles transition occurs upon heating. Remarkably, chirality allows easy control of morphology as the self‐assembly into distinct aggregates can be tuned by varying the enantiomeric excess of the amphiphile, giving access to flat sheets, helical ribbons, and twisted ribbons.
Remote Fluorination and Fluoroalkyl(thiol)ation Reactions
Authors: Zhang Fa‐Guang , Wang Xue‐Qi , Zhou Yin , Shi Hong‐Song , Feng Zhe , Ma Jun‐An , Marek Ilan 
Published: August 2020

AbstractRemote functionalization reactions have the power to transform a C−H (or C−C) bond at a distant position from a functional group. This Review summarizes recent advances and key breakthroughs in remote fluorination, trifluoromethylation, difluoromethylation, trifluoromethylthiolation, and fluoroalkenylation reactions. Several powerful strategies have emerged to control the reactivity and distal selectivity such as the undirected radical approach, the 1,5‐hydrogen atom transfer, the metal migration, the use of distant directing groups, and the ring‐opening reactions. These unconventional and predictable C−H (and C−C) functionalization transformations should allow for the preparation of a wide range of otherwise‐difficult‐to‐access alkyl, aromatic, heteroaromatic, and structurally complex fluorides.
Association of cancer awareness levels with the risk of cancer in rural China: A population‐based cohort study
Authors: Li He , Zeng Hongmei , Zheng Rongshou , Zou Xiaonong , Cao Maomao , Sun Dianqin , Zhou Jinyi , Luo Pengfei , Jia Shangchun , Zha Zhenqiu , Wang Jialin , Ma Hengmin , Sun Xibin , Cao Xiaoqin , Feng Shixian , Fan Lei , Shi Jufang , Chen Wanqing 
Published: August 2020

BackgroundEvidence of the effects of cancer prevention knowledge on the risk of developing cancer remains scarce. The objective of this study was to prospectively examine the association of cancer prevention awareness levels with cancer risk in a population‐based cancer screening cohort in China.MethodsThis prospective cohort study included 164,341 participants aged 40 to 69 years with no history of cancer and with available information on cancer prevention core knowledge in the Esophageal, Stomach, and Liver Cancer Screening Program. Participants were recruited from 18 rural regions across 4 provinces in China from 2007 to 2014 and were followed until December 31, 2015. The core knowledge of cancer prevention content included 9 items, with a total score ranging from 0 to 100. Cox proportional hazards regression models and restricted cubic spline analysis were used to estimate hazard ratios and 95% CIs.ResultsHigh cancer prevention knowledge scores were inversely associated with the overall risk of cancer (group 4 vs group 1: hazard ratio, 0.669; 95% CI, 0.576‐0.776). Subgroup analysis showed that this inverse association could be observed in women, participants with lower educational or income levels, and those without a family history of cancer. Restricted cubic spline analysis exhibited a nonlinear (L‐shaped) relation between cancer knowledge scores and cancer risk (overall P < .0001; nonlinear P = .0141).ConclusionsThe main finding of this prospective study was that higher levels of cancer prevention awareness could be associated with a relative reduction in the risk of developing cancer.
Reappraisal of the prognostic significance of mitotic rate supports its reincorporation into the melanoma staging system
Authors: Kashani‐Sabet Mohammed , Miller James R. , Lo Serigne , Nosrati Mehdi , Stretch Jonathan R. , Shannon Kerwin F. , Spillane Andrew J. , Saw Robyn P. M. , Cleaver James E. , Kim Kevin B. , Leong Stanley P. , Thompson John F. , Scolyer Richard A. 
Published: August 2020

BackgroundMitotic rate is a strong, independent prognostic factor in patients with melanoma. However, incorporating it into the melanoma staging system has proved challenging.MethodsThe prognostic impact of mitotic rate was assessed in a melanoma cohort comprising 5050 patients from 2 geographically distinct populations. Computer‐generated cut points for mitotic rate were constructed to determine its impact on melanoma‐associated survival using Kaplan‐Meier and multivariate regression analyses. The impact of mitotic rate also was assessed in randomly split training and validation sets.ResultsMitotic rate had a nonlinear impact on survival, as evidenced by unequally spaced cut points. An index incorporating these cut points that was constructed from one population produced significantly more accurate predictions of survival in the other population than using the entire scale of mitotic rate. An index constructed from the combined cohort was found to be independently predictive of survival, with an impact comparable to that of ulceration. Optimal high‐versus‐low cut points for mitotic rate were generated separately for each T category (<2 mitoses/mm2 vs ≥2 mitoses/mm2 for T1 melanoma, <4 mitoses/mm2 vs ≥4 mitoses/mm2 for T2 melanoma, <6 mitoses/mm2 vs ≥6/mitoses/mm2 for T3 melanoma, and <7 mitoses/mm2 vs ≥7 mitoses/mm2 for T4 melanoma). Using Kaplan‐Meier analysis, elevated mitotic rate was found to have an impact on survival comparable to that of ulceration within each T category. Application of the index for mitotic rate that was constructed from the training data set demonstrated an independent impact in the validation data set, with a significance similar to that of ulceration.ConclusionsThe results of the current study demonstrated the comparable prognostic impact of mitotic rate and ulceration, providing support for its reincorporation into the T category.
A parallel non‐nested two‐level domain decomposition method for simulating blood flows in cerebral artery of stroke patient
Authors: Chen Rongliang , Wu Bokai , Cheng Zaiheng , Shiu Wen‐Shin , Liu Jia , Liu Liping , Wang Yongjun , Wang Xinhong , Cai Xiao‐Chuan 
Published: August 2020

AbstractNumerical simulation of blood flows in patient‐specific arteries can be useful for the understanding of vascular diseases, as well as for surgery planning. In this paper, we simulate blood flows in the full cerebral artery of stroke patients. To accurately resolve the flow in this rather complex geometry with stenosis is challenging and it is also important to obtain the results in a short amount of computing time so that the simulation can be used in pre‐ and/or post‐surgery planning. For this purpose, we introduce a highly scalable, parallel non‐nested two‐level domain decomposition method for the three‐dimensional unsteady incompressible Navier‐Stokes equations with an impedance outlet boundary condition. The problem is discretized with a stabilized finite element method on unstructured meshes in space and a fully implicit method in time, and the large nonlinear systems are solved by a preconditioned parallel Newton‐Krylov method with a two‐level Schwarz method. The key component of the method is a non‐nested coarse problem solved using a subset of processor cores and its solution is interpolated to the fine space using radial basis functions. To validate and verify the proposed algorithm and its highly parallel implementation, we consider a case with available clinical data and show that the computed result matches with the measured data. Further numerical experiments indicate that the proposed method works well for realistic geometry and parameters of a full size cerebral artery of an adult stroke patient on a supercomputers with thousands of processor cores.
A preliminary study of endothelial cell migration during angiogenesis using a meshless method approach
Authors: Guerra Ana , Belinha Jorge , Natal Jorge Renato 
Published: August 2020

AbstractAngiogenesis, the development of new blood capillaries, is crucial for the wound healing process. This biological process allows the proper blood supply to the tissue, essential for cell proliferation and viability. Several biological factors modulate angiogenesis, however the vascular endothelial growth factor (VEGF) is the main one. Given the complexity of angiogenesis, in the last years, computational modelling aroused the interest of scientists since it allows to model this process with different, more economic and faster methodologies, comparatively to experimental approaches. In this work, a mathematical model motivated by the analysis of the effect of VEGF diffusion gradient in endothelial cell migration is presented. This is the process that allows capillary formation and it is essential for angiogenesis. The proposed mathematical model is combined with the Radial Point Interpolation Method, being the area discretized considering an unorganized nodal cloud and a background mesh of integration points, without predefined relations. The nodal connectivity was achieved using the “influence‐domain” approach. The interpolation functions were constructed using the Radial Point Interpolators techniques. This method combines a radial basis functions with a polynomial functions to obtain the approximation. This preliminary work does not account for the whole complexity of cell and tissue biology, and numerical results are presented for an idealised two‐dimensional setting. Nevertheless, the developed RPIM software is a valid numerical tool that can be adjusted to biological problems and may also be able to complement the biological and medical subjects.
Noncovalent Bonds between Tetrel Atoms
Authors: Grabarz Anna , Michalczyk Mariusz , Zierkiewicz Wiktor , Scheiner Steve 
Published: August 2020

AbstractThe pairing of TFH3 with a TH2CH3− anion, where T represents tetrel atoms C, Si, Ge, Sn, Pb, results in a strong direct interaction between the two T atoms. The interaction energy is sensitive to the nature of the two T atoms but can be as large as 90 kcal/mol. The noncovalent bond strength rises quickly as the basic T atom of the anion becomes smaller, or as the Lewis acid T grows larger, although there is less sensitivity to the latter atom. The electrostatic component makes up some 55–70 % of the total attraction energy. This term is well accounted for by simple combination of the maximum and minimum values of the molecular electrostatic potential of the Lewis acid and base units, respectively. The complexation induces a rearrangement in the TFH3 molecule from tetrahedral to trigonal pyramidal. The associated deformation energy reduces the exothermicity of the complexation reaction. Electron density shift patterns reveal a density loss on the basic T atom, along with accompanying increases on the acidic T and its attached F atom.
Solvate of 2,4,6,8,10,12‐Hexanitro‐2,4,6,8,10,12‐Hexaazaisowurtzitane (CL‐20) with both N2O4 and Stable NO2 Free Radical
Authors: Yudin Nikolay V. , Sinditskii Valery P. , Filatov Sergei A. , Serushkin Valery V. , Kostin Nikita A. , Ivanyan Marine V. , Zhang Jiang‐Guo 
Published: August 2020

AbstractA new solvate of a powerful explosive 2,4,6,8,10,12‐hexanitro‐2,4,6,8,10,12‐hexaazaisowurtzitane (CL‐20) and liquid oxidizer N2O4 has been synthesized. When stored at room temperature, the white crystals turn yellowish brown, which indicates partial dissociation of N2O4 with the formation of a stable NO2 free radical, which is confirmed by ESR spectroscopy. The resulting solvate was analyzed by powder X‐ray diffraction, IR‐spectroscopy, differential scanning calorimetry and thermogravimetric analysis. The vapor pressure of NO2 above the solvate crystals is similar to the pressure above common hydrates. The presence of the NO2 radical does not affect the thermal stability of CL‐20. However, under closed conditions, NO2 increases the rate of the autocatalytic decomposition reaction. The kinetics of this reaction at the surface temperature determine the burning rate of the solvate. The novel solvate has a high density (1.98 g cm−3), a high predicted detonation velocity and pressure, and sensitivity to impact slightly higher to that of ϵ‐CL‐20.
Cell invasion, RAGE expression, and inflammation in oral squamous cell carcinoma (OSCC) cells exposed to e‐cigarette flavoring
Authors: Tsai Kary Y.F. , Hirschi Budge Kelsey M. , Lepre Anthony P. , Rhees Michael S. , Ajdaharian Janet , Geiler Jordy , Epperson Daniel G. , Astle Kolten J. , Winden Duane R. , Arroyo Juan A. , Reynolds Paul R. 
Published: August 2020

AbstractObjectiveElectronic cigarettes have given rise to a new, largely unregulated market within the smoking industry. While generally supposed to be less harmful than traditional tobacco smoke, awareness of the biological effects of electronic cigarette liquid is still scarce. Our objective was to determine the impact of electronic cigarette flavoring and nicotine on gingival squamous cell carcinoma invasion, RAGE expression, and the elaboration of pro‐inflammatory molecules.Methods and MaterialsGingival and tongue squamous cell carcinoma cells were exposed to Red Hot or Green Apple flavored electronic cigarette flavoring with or without nicotine. Immunofluorescence determined RAGE expression. Real‐time cellular invasion was assessed using a RTCA DP instrument. Culture medium was assayed for cytokine secretion.ResultsCompared to controls we observed: increased cell invasion in gingival cells with Red Hot electronic cigarette flavoring and decreased cell invasion with Green Apple; decreased cell invasion in tongue cells treated with Red Hot electronic cigarette flavoring and no differences in invasion with Green Apple; flavor and nicotine dependent increases in RAGE expression; and differential expression of IL‐1α, IL‐8, and MMP‐13.ConclusionWe conclude that electronic cigarette flavoring and nicotine orchestrate differential regulation of oral squamous cell carcinoma (OSCC) cell invasion and inflammatory effects. This study provides an important initial step in dissecting RAGE‐mediated mechanisms of cancerous invasion and molecular avenues employed by OSCC.
Preface to Special Issue of ChemSusChem on Lignin Valorization: From Theory to Practice
Authors: Sun Run‐Cang , Samec Joseph S. M. , Ragauskas Arthur J. 
Published: August 2020

AbstractIn this Editorial, Guest Editors Run‐Cang Sun, Joseph S. M. Samec, and Arthur J. Ragauskas introduce the Special Issue of ChemSusChem on Lignin Valorization: From Theory to Practice. The significance of and enormous challenges for the utilization of lignin are reviewed, and the contents of the Special Issue with highly interesting contributions from scientists around the world are outlined.
STXBP6, reciprocally regulated with autophagy, reduces triple negative breast cancer aggressiveness
Authors: Lenka Govinda , Shan Jingxuan , Halabi Najeeb , Abuaqel Sirin W J , Goswami Neha , Schmidt Frank , Zaghlool Shaza , Romero Atilio Reyes , Subramanian Murugan , Boujassoum Salha , Al‐Bozom Issam , Gehani Salah , Khori Noor Al , Bedognetti Davide , Suhre Karsten , Ma Xiaojing , Dömling Alexander , Rafii Arash , Chouchane Lotfi 
Published: August 2020

AbstractBackgroundAlthough autophagy plays a dual role in suppressing or promoting certain cancers, the nature of its involvement in breast cancers remains unclear. Here, we investigated the function of STXBP6, a protein regulating the autophagy‐associated SNARE complex, in triple negative breast cancer (TNBC).ResultsWe report that STXBP6 is profoundly downregulated in TNBC specimens in association with reduced overall patient survival. Notably, we found that STXBP6 promoter was specifically hyper‐methylated in TNBC specimens. Ectopic expression of STXBP6 inhibited TNBC cell proliferation in cellular and mouse models. Mass spectrometric analysis revealed physical interactions of STXBP6 with a number of autophagy‐related proteins including SNX27, a molecule involved in endocytosis of plasma membrane receptors and protein trafficking. Overexpression of STXBP6 elicited autophagy through inhibition of mTORC1 signaling. Reciprocally, induction of autophagy rescued STXBP6 expression by inhibiting EZH2 and altering STXBP6 methylation. The mutual regulation between STXBP6 and autophagy was replicated in luminal breast cancer cells only when estrogen receptor (ER) activation was abrogated. Ectopic expression of STXBP6 significantly reduced TNBC cells’ migratory ability in vitro and tumor metastasis in vivo.ConclusionsOur results unveil a role of STXBP6 in TNBC that highlights a new paradigm in autophagy regulation. Our results significantly enhance the understanding of the mechanisms of TNBC aggressiveness, which might help in designing novel therapies targeting TNBC.
Clear‐cell chondrosarcomas: Fine‐needle aspiration cytology, radiological findings, and patient demographics of a rare entity
Authors: Zhang Yifan , Alagic Zlatan , Tani Edneia , Skorpil Mikael , Tsagkozis Panagiotis , Haglund Felix 
Published: August 2020

AbstractBackgroundClear‐cell chondrosarcomas (CCCSs) constitute a very rare subtype of chondrosarcoma. CCCS may radiologically mimic chondroblastoma, and given the difference in surgical approach, it is important to distinguish these two entities preoperatively.DesignUsing the institutional digital records, we identified histologically verified CCCS between 1996 and 2013, where preoperative fine‐needle aspiration (FNA) cytology was available. Clinical characteristics were categorized and described, and FNAs were reviewed by a panel of senior cytopathologists. In addition, corresponding radiological imaging was reviewed by senior radiologists, and a literature review on CCCS and chondroblastoma was conducted.ResultsA total of seven CCCS FNAs were identified from six patients. The cytomorphology showed low to intermediate cellular smears of clusters and single round or oval tumor cells. Tumor cells had rounded (sometimes binucleated) nuclei with limited pleomorphism and rich vacuolated cytoplasm. Chondroid background matrix was always found. While CCCS patients had a significantly higher age at diagnosis compared to chondroblastoma, no age cut‐off would distinctly separate the two.ConclusionsCCCS has distinguished cytomorphological features on FNA smears. CCCS should be considered as a possible differential diagnosis in adults (>25 years) with a radiological suspicion of chondroblastoma. Since radiology and patient age cannot conclusively distinguish CCCS from chondroblastoma, FNA may prove an important tool for correct preoperative diagnosis of CCCS.
Seasonal morphotypes of Drosophila suzukii differ in key life‐history traits during and after a prolonged period of cold exposure
Authors: Panel Aurore D. C. , Pen Ido , Pannebakker Bart A. , Helsen Herman H. M. , Wertheim Bregje 
Published: August 2020

AbstractSeasonal polyphenism in Drosophila suzukii manifests itself in two discrete adult morphotypes, the “winter morph” (WM) and the “summer morph” (SM). These morphotypes are known to differ in thermal stress tolerance, and they co‐occur during parts of the year. In this study, we aimed to estimate morph‐specific survival and fecundity in laboratory settings simulating field conditions. We specifically analyzed how WM and SM D. suzukii differed in mortality and reproduction during and after a period of cold exposure resembling winter and spring conditions in temperate climates. The median lifespan of D. suzukii varied around 5 months for the WM flies and around 7 months for the SM flies. WM flies showed higher survival during the cold‐exposure period compared with SM flies, and especially SM males suffered high mortality under these conditions. In contrast, SM flies had lower mortality rates than WM flies under spring‐like conditions. Intriguingly, reproductive status (virgin or mated) did not impact the fly survival, either during the cold exposure or during spring‐like conditions. Even though the reproductive potential of WM flies was greatly reduced compared with SM flies, both WM and SM females that had mated before the cold exposure were able to continuously produce viable offspring for 5 months under spring‐like conditions. Finally, the fertility of the overwintered WM males was almost zero, while the surviving SM males did not suffer reduced fertility. Combined with other studies on D. suzukii monitoring and overwintering behavior, these results suggest that overwintered flies of both morphotypes could live long enough to infest the first commercial crops of the season. The high mortality of SM males and the low fertility of WM males after prolonged cold exposure also highlight the necessity for females to store sperm over winter to be able to start reproducing early in the following spring.
Coupling of green and brown food webs and ecosystem stability
Authors: Mougi Akihiko 
Published: August 2020

AbstractEcosystems comprise living organisms and organic matter or detritus. In earlier community ecology theories, ecosystem dynamics were normally understood in terms of aboveground, green‐world trophic interaction networks, or food webs. Recently, there has been growing interest in the role played in ecosystem dynamics by detritus in underground, brown‐world interactions. However, the role of decomposers in the consumption of detritus to produce nutrients in ecosystem dynamics remains unclear. Here, an ecosystem model of trophic food chains, detritus, decomposers, and decomposer predators demonstrated that decomposers play a totally different role than that previously predicted, with regard to their relationship between nutrient cycling and ecosystem stability. The high flux of nutrients due to efficient decomposition by decomposers increases ecosystem stability. However, moderate levels of ecosystem openness (with movement of materials) can either greatly increase or decrease ecosystem stability. Furthermore, the stability of an ecosystem peaks at intermediate openness because open systems are less stable than closed systems. These findings suggest that decomposers and the food‐web dynamics of brown‐world interactions are crucial for ecosystem stability, and that the properties of decomposition rate and openness are important in predicting changes in ecosystem stability in response to changes in decomposition efficiency driven by climate change.