bluuebunny/crossref_metadata_2025 huggingface dataset:
Confectionery Groundnut Genotypes (Arachis hypogaea L.): A Study on Genetic Variability Parameters with Special Reference to Confectionery Traits Improvement
Authors: Deepa G. M.  , Patil Laxmi C. , Nandini B.  , Motagi B. N.
Published: October 2023

Diverse groundnut parents were used to generate 36 advanced breeding lines to develop into a confectionery genotype for yield, quality, and main biotic stress. Groundnut use is increasing in both food and confectionary due to the steady change in groundnut consumption patterns. Advanced breeding lines evaluated in randomized complete block design including parents and checks during kharif and summer, 2021 respectively. High genetic variability (%) and heritability (%) observed for hundred seed weight (21.08 & 86.34), pod yield per plant (25.37 & 87.66), pod yield (31.63 & 83.71), late leaf spot (32.71 & 79.16), rust disease (39.86 & 87.06), oil content (2.55 & 79.60), Blanchability (18.76 & 97.00), oleic acid (8.52 & 72.90), linoleic acid (16.32 & 73.40) and O/L ratio (24.64 & 73.60) respectively. The correlation between hundred seed weight, sound mature kernels, shelling percentage and pod yield per plant with kernel yield showed positive association. Rust and LLS disease revealed a high positive connection indicating that an increase in late leaf spot disease incidence enhances the incidence of rust disease and vice versa in groundnut. Substantial negative association was found between two crucial quality parameters such as oil content and protein content, as these two characteristics determine the quality of groundnut for confectionary purposes. Path analysis indicates kernel yield had the greatest direct positive effect on pod yield, followed by seed weight, oil content and sound mature kernel and direct selection for these characteristics would be effective. The path analysis of quality attributes revealed that at the genotypic level, oil content, protein content, and O/L ratio have the most direct effect on hundred seed weight.
Influence of Interaction between Fertilizer and Micronutrient Spray on Growth, Yield and Quality of Guava under Ultra High Density Orcharding System
Authors: Shanker Karuna , Das Bikash , Misra Sanyat , Jha Keshaw Kumar
Published: October 2023

A field experiment was conducted for two consecutive years (2012-2013 and 2013-2014) on a 5-year-old guava orchard of cv. Sardar was planted at a spacing of 1.0 m x 2.0 m in Ranchi. The objective of this investiation was to know the influence of interaction between the basal and foliar application of fertilizers of guava cv. Sardar under ultra-high-density planting system in eastern plateau and hill conditions. The experiments were set up in a split-plot design with four fertilizer doses 100%NPK i.e.580 g N, 270 g P, 400g K/plant; 60%NPK i.e. 348gN, 162gP, 240g K/plant; 40%NPK i.e. 232gN,180gP 160g K/plant; 20%NPK i.e.116gN 54gP 80g K/plant as main plots and four different foliar sprays as boric acid (0.4%), zinc sulphate (0.2%), boric acid (0.4%) + zinc sulphate (0.2%) and water spray as subplots with four replications. The NPK fertilizer dose was applied at an interval of every two months from June 12 to April 14 (A total of twelve times/ two year) in a 1m radius around the tree trunk (drip line of trees). The foliar application of micronutrients was sprayed at the rate of 750 ml/ tree at flowering and fruit set stage during June 12 and August 14 (Total of Four times/ two years). In our two-year study, the experimental results indicated that 60% NPK fertilizer dose resulted in maximum trunk girth (55.33 mm) and girth of primary branches (43.77mm), while, a maximum per cent increase in trunk girth (15.81%) and girth of primary branches (18.62%) were recorded in 100% NPK fertilizer dose. However the maximum number of flowers per plant (18.66), number of fruit per plant (17.10) and fruit weight/ plant (3.65kg/plant) were recorded in 100%NPK fertilizer dose, which was at par with 60% NPK Fertilizer dose.
Expanding a precision medicine platform for malignant peripheral nerve sheath tumors: New patient‐derived orthotopic xenografts, cell lines and tumor entities
Authors: Creus‐Bachiller Edgar , Fernández‐Rodríguez Juana , Magallón‐Lorenz Miriam , Ortega‐Bertran Sara , Navas‐Rutete Susana , Romagosa Cleofe , Silva Tulio M. , Pané Maria , Estival Anna , Perez Sidelnikova Diana , Morell Mireia , Mazuelas Helena , Carrió Meritxell , Lausová Tereza , Reuss David , Gel Bernat , Villanueva Alberto , Serra Eduard , Lázaro Conxi
Published: October 2023

Malignant peripheral nerve sheath tumors (MPNSTs) are aggressive soft‐tissue sarcomas with a poor survival rate, presenting either sporadically or in the context of neurofibromatosis type 1 (NF1). The histological diagnosis of MPNSTs can be challenging, with different tumors exhibiting great histological and marker expression overlap. This heterogeneity could be partly responsible for the observed disparity in treatment response due to the inherent diversity of the preclinical models used. For several years, our group has been generating a large patient‐derived orthotopic xenograft (PDOX) MPNST platform for identifying new precision medicine treatments. Herein, we describe the expansion of this platform using six primary tumors clinically diagnosed as MPNSTs, from which we obtained six additional PDOX mouse models and three cell lines, thus generating three pairs of in vitro–in vivo models. We extensively characterized these tumors and derived preclinical models, including genomic, epigenomic, and histological analyses. Tumors were reclassified after these analyses: three remained as MPNSTs (two being classic MPNSTs), one was a melanoma, another was a neurotrophic tyrosine receptor kinase (NTRK)‐rearranged spindle cell neoplasm, and, finally, the last was an unclassifiable tumor bearing neurofibromin‐2 (NF2) inactivation, a neuroblastoma RAS viral oncogene homolog (NRAS) oncogenic mutation, and a SWI/SNF‐related matrix‐associated actin‐dependent regulator of chromatin (SMARCA4) heterozygous truncated variant. New cell lines and PDOXs faithfully recapitulated histology, marker expression, and genomic characteristics of the primary tumors. The diversity in tumor identity and their specific associated genomic alterations impacted treatment responses obtained when we used the new cell lines for testing compounds against known altered pathways in MPNSTs. In summary, we present here an extension of our MPNST precision medicine platform, with new PDOXs and cell lines, including tumor entities confounded as MPNSTs in a real clinical scenario. This platform may constitute a useful tool for obtaining correct preclinical information to guide MPNST clinical trials.
Evaluating the efficacy of using GPS satellite transmitters to assess movement of bigheaded carp in a riverine system
Authors: Mathis Andrew , Irons Kevin , Lamer James
Published: October 2023

We have evaluated the feasibility of using GPS satellite transmitters on invasive bigheaded carp species, silver carp and bighead carp, that could determine patterns of movement, identify potential feeding and spawning areas, and inform a comprehensive monitoring and commercial removal program in the Illinois River Waterway system in the United States. Despite a wealth of information on bigheaded carp movement from acoustic and radio telemetry, a finer‐scale approach to understand habitat use and daily surfacing trends in movement would strengthen management efforts.

Custom Fastloc™‐GPS data‐logging transmitters (with radio telemetry capability) manufactured by Sirtrack™ were tethered to adult bigheaded carp in field experiments.

Sixteen field‐deployed transmitters were recovered and yielded 490 individual GPS waypoints when transmitters were attached to fish. We observed movement rates within the Dresden Island Reach of the Illinois River Waterway of approximately 16 river km, and movement in and out of backwater habitats and the warm‐water discharge of a nuclear generating station.

We have demonstrated the use of this technology to monitor bigheaded carp and will use the information gained from this study to inform future work with remotely accessed, real‐time, Argos satellite linked prototypes. Fine‐scale accuracies, fast acquisition speeds and the ability to gather real‐time data make this a promising tool and is one the first uses of GPS technology to track fish movement in a riverine system. Continued exploration to improve tag retention efficiency will enhance its utility for continued invasive carp management.
Validation of rectal sparing throughout the course of proton therapy treatment in prostate cancer patients treated with SpaceOAR®
Authors: Hedrick Samantha G. , Fagundes Marcio , Case Sara , Renegar Jackson , Blakey Marc , Artz Mark , Chen Hao , Robison Ben , Schreuder Niek
Published: October 2023

The purpose of this study was to investigate the consistency of rectal sparing using multiple periodic quality assurance computerized tomography imaging scans (QACT) obtained during the course of proton therapy for patients with prostate cancer treated with a hydrogel spacer. Forty‐one low‐ and intermediate‐risk prostate cancer patients treated with image‐guided proton therapy with rectal spacer hydrogel were analyzed. To assess the reproducibility of rectal sparing with the hydrogel spacer, three to four QACTs were performed for each patient on day 1 and during weeks 1, 3, and 5 of treatment. The treatment plan was calculated on the QACT and the rectum V90%, V75%, V65%, V50%, and V40% were evaluated. For the retrospective analysis, we evaluated each QACT and compared it to the corresponding treatment planning CT (TPCT), to determine the average change in rectum DVH points. We were also interested in how many patients exceeded an upper rectum V90% threshold on a QACT. Finally, we were interested in a correlation between rectum volume and V90%. On each QACT, if the rectum V90% exceeded the upper threshold of 6%, the attending physician was notified and the patient was typically prescribed additional stool softeners or laxatives and reminded of dietary compliance. In all cases of the rectum V90% exceeding the threshold, the patient had increased gas and/or stool, compared to the TPCT. On average, the rectum V90% calculated on the QACT was 0.81% higher than that calculated on the TPCT. The average increase in V75%, V65%, V50%, and V40% on the QACT was 1.38%, 1.59%, 1.87%, and 2.17%, respectively. The rectum V90% was within ± 1% of the treatment planning dose in 71.2% of the QACTs, and within ± 5% in 93.2% of the QACTs. The 6% threshold for rectum V90% was exceeded in 7 out of 144 QACTs (4.8%), identified in 5 of the 41 patients. We evaluated the average rectum V90% across all QACTs for each of these patients, and it was found that the rectum V90% never exceeded 6%. 53% of the QACTs had a rectum volume within 5 cm3 of the TPCT volume, 68% were within 10 cm3. We found that patients who exceeded the threshold on one or more QACTs had a lower TPCT rectal volume than the overall average. By extrapolating patient anatomy from three to four QACT scans, we have shown that the use of hydrogel in conjunction with our patient diet program and use of stool softeners is effective in achieving consistent rectal sparing in patients undergoing proton therapy.
Superficial and peripheral dose in compensator‐based FFF beam IMRT
Authors: Zhang Daniel G. , Feygelman Vladimir , Moros Eduardo G. , Latifi Kujtim , Hoffe Sarah , Frakes Jessica , Zhang Geoffrey G.
Published: October 2023

Flattening filter‐free (FFF) beams produce higher dose rates. Combined with compensator‐based intensity modulated radiotherapy (IMRT) techniques, the dose delivery for each beam can be much shorter compared to the flattened beam MLC‐based or flattened beam compensator‐based IMRT. This ‘snap shot’ IMRT delivery is beneficial to patients for tumor motion management. Due to softer energy, superficial doses in FFF beam treatment are usually higher than those from flattened beams. Due to no flattening filter, thus less photon scattering, peripheral doses are usually lower in FFF beam treatment. However, in compensator‐based IMRT using FFF beams, the compensator is in the beam pathway. Does it introduce beam hardening effects and scattering such that the superficial dose is lower and peripheral dose is higher compared to FFF beam MLC‐based IMRT? This study applied Monte Carlo techniques to investigate the superficial and peripheral doses in compensator‐based IMRT using FFF beams and compared it to the MLC‐based IMRT using FFF beams and flattened beams. Besides varying thicknesses of brass slabs to simulate varying thicknesses of compensators, a simple cone‐shaped compensator was simulated to mimic a clinical application. The dose distribution in water phantom by the cone‐shaped compensator was then simulated by multiple MLC‐defined FFF and flattened beams with varying apertures. After normalization to the maximum dose, Dmax, the superficial and peripheral doses were compared between the FFF beam compensator‐based IMRT and FFF/flattened beam MLC‐based IMRT. The superficial dose at the central 0.5 mm depth was about 1% (of Dmax) lower in the compensator‐based 6 MV FFF (6FFF) IMRT compared to the MLC‐based 6FFF IMRT, and about 8% higher than the flattened 6 MV MLC‐based IMRT dose. At 8 cm off‐axis at depth of central maximum dose, dmax, the peripheral dose between the 6FFF and flattened 6 MV MLC demonstrated similar doses, while the compensator dose was about 1% (of Dmax) higher. Compensators reduce the superficial doses slightly compared to open FFF beams, but increases the peripheral doses due to scatter in the compensator.
Electromagnetic tracking (EMT) technology for improved treatment quality assurance in interstitial brachytherapy
Authors: Kellermeier Markus , Herbolzheimer Jens , Kreppner Stephan , Lotter Michael , Strnad Vratislav , Bert Christoph
Published: October 2023

Electromagnetic Tracking (EMT) is a novel technique for error detection and quality assurance (QA) in interstitial high dose rate brachytherapy (HDR‐iBT). The purpose of this study is to provide a concept for data acquisition developed as part of a clinical evaluation study on the use of EMT during interstitial treatment of breast cancer patients. The stability, accuracy, and precision of EMT‐determined dwell positions were quantified. Dwell position reconstruction based on EMT was investigated on CT table, HDR table and PDR bed to examine the influence on precision and accuracy in a typical clinical workflow. All investigations were performed using a precise PMMA phantom. The track of catheters inserted in that phantom was measured by manually inserting a 5 degree of freedom (DoF) sensor while recording the position of three 6DoF fiducial sensors on the phantom surface to correct motion influences. From the corrected data, dwell positions were reconstructed along the catheter's track. The accuracy of the EMT‐determined dwell positions was quantified by the residual distances to reference dwell positions after using a rigid registration. Precision and accuracy were investigated for different phantom‐table and sensor‐field generator (FG) distances. The measured precision of the EMT‐determined dwell positions was ≤ 0.28 mm (95th percentile). Stability tests showed a drift of 0.03 mm in the first 20 min of use. Sudden shaking of the FG or (large) metallic objects close to the FG degrade the precision. The accuracy with respect to the reference dwell positions was on all clinical tables < 1 mm at 200 mm FG distance and 120 mm phantom‐table distance. Phantom measurements showed that EMT‐determined localization of dwell positions in HDR‐iBT is stable, precise, and sufficiently accurate for clinical assessment. The presented method may be viable for clinical applications in HDR‐iBT, like implant definition, error detection or quantification of uncertainties. Further clinical investigations are needed.
High‐Throughput Exploration of Structural and Electrochemical Properties of the High‐Entropy Nitride System (Ti–Co–Mo–Ta–W)N
Authors: Suhr Ellen , Krysiak Olga A. , Strotkötter Valerie , Thelen Felix , Schuhmann Wolfgang , Ludwig Alfred
Published: October 2023

High‐entropy nitrides are largely unexplored materials with high potential to show good mechanical properties, high stability against chemicals, but also promising electrocatalytic properties. The latter is due to their good electrical conductivity compared to (high‐entropy) oxides. The high‐entropy nitride system (Ti–Co–Mo–Ta–W)N is chosen for investigation based on the idea to combine binary and ternary nitrides, which show good water‐splitting activities. Thin‐film materials libraries with continuous composition spreads are deposited using reactive cosputter deposition at 300 and 500 °C. X‐Ray diffraction results show that the films consist of a single‐phase solid solution in NaCl‐type structure. The surface morphology is examined using scanning electron and atomic force microscopy. (Ti–Co–Mo–Ta–W)N films show low resistivity values in the range from 1.72 to 5.2 μΩ cm. Their oxygen evolution reaction activity is measured using a scanning droplet cell, with a maximum current density of 1.78 mA cm−2 at 1700 mV versus reversible hydrogen electrode. The results indicate that stability is a challenge for high‐entropy nitrides, at least for their use as oxygen‐related electrocatalytic reactions.
Programmable and Variable‐Stiffness Robotic Skins for Pneumatic Actuation
Authors: Gao Weinan , Kang Jingtian , Wang Guohui , Ma Haoxiang , Chen Xueyan , Kadic Muamer , Laude Vincent , Tan Huifeng , Wang Yifan
Published: October 2023

Pneumatic soft actuators possess relatively fast response, inherent high flexibility, and achieve extraordinary shape morphing under large deformations. Conventionally, the entire body of soft pneumatic robots needs to be designed for specific applications. Herein, a soft pneumatic actuator design with structured fabrics as actuator skins, which has high bending stiffness variation that can accomplish multiple tasks and different deformation modes in a single body, is proposed. By adjusting the structured skin, the developed soft actuator can be tailored to achieve various deformations. It is experimentally shown that the bending stiffness of the actuator can be adjusted from 108 to 5654 N m−1. The blocking force of the actuator in bending is comparable with that of conventional fabric‐reinforced pneumatic actuators, while the actuator skins are reusable and programmable. In application, the actuators are used to construct a bionic soft gripper with multiple degrees of freedom. By switching between three grasping modes, the gripper successfully fulfills a series of tasks including lifting weights up to 1 kg and grasping objects ranging from a grain of grape to a large iron basin. This work opens up an avenue for designing structured skins for pneumatic robots with programmable deformation modes and versatile functions.
Recent Advances on Underwater Soft Robots
Authors: Qu Juntian , Xu Yining , Li Zhenkun , Yu Zhenping , Mao Baijin , Wang Yunfei , Wang Ziqiang , Fan Qigao , Qian Xiang , Zhang Min , Xu Minyi , Liang Bin , Liu Houde , Wang Xueqian , Wang Xiaohao , Li Tiefeng
Published: October 2023

The ocean environment has enormous uncertainty due to the influence of complex waves and undercurrents. The human beings are limited in their abilities to detect and utilize marine resources without powerful tools. Soft robots employ soft materials to simplify the complex mechanical structures in rigid robots and adapt their morphology to the environment, making them suitable for performing some challenging tasks in place of manual labor. Due to superior flexible and deformable bodies, underwater soft robots have played significant roles in numerous applications in recent decades. Meanwhile, various technical challenges still need to be tackled to ensure the reliability and practical performance of underwater soft robots in complicated ocean environment. Nowadays, some researchers have developed underwater soft robotic systems based on biomimetics and other disciplines, aiming at comprehensive exploration of ocean and appropriate utilization of unexploited resources. This review presents the recent advances of underwater soft robots in the aspects of intelligent soft materials, fabrication, actuation, locomotion patterns, power storage, sensing, control, and modeling; additionally, the existing challenges and perspectives are analyzed as well.
The Universal Super Cation‐Conductivity in Multiple‐cation Mixed Chloride Solid‐State Electrolytes
Authors: Li Xiaona , Xu Yang , Zhao Changtai , Wu Duojie , Wang Limin , Zheng Matthew , Han Xu , Zhang Simeng , Yue Junyi , Xiao Biwei , Xiao Wei , Wang Ligen , Mei Tao , Gu Meng , Liang Jianwen , Sun Xueliang
Published: October 2023

As exciting candidates for next‐generation energy storage, all‐solid‐state lithium batteries (ASSLBs) are highly dependent on advanced solid‐state electrolytes (SSEs). Here, using cost‐effective LaCl3 and CeCl3 lattice (UCl3‐type structure) as the host and further combined with a multiple‐cation mixed strategy, we report a series of UCl3‐type SSEs with high room‐temperature ionic conductivities over 10−3 S cm−1 and good compatibility with high‐voltage oxide cathodes. The intrinsic large‐size hexagonal one‐dimensional channels and highly disordered amorphous phase induced by multi‐metal cation species are believed to trigger fast multiple ionic conductions of Li+, Na+, K+, Cu+, and Ag+. The UCl3‐type SSEs enable a stable prototype ASSLB capable of over 3000 cycles and high reversibility at −30 °C. Further exploration of the brand‐new multiple‐cation mixed chlorides is likely to lead to the development of advanced halide SSEs suitable for ASSLBs with high energy density.
A GPT‐4 Reticular Chemist for Guiding MOF Discovery**
Authors: Zheng Zhiling , Rong Zichao , Rampal Nakul , Borgs Christian , Chayes Jennifer T. , Yaghi Omar M.
Published: October 2023

We present a new framework integrating the AI model GPT‐4 into the iterative process of reticular chemistry experimentation, leveraging a cooperative workflow of interaction between AI and a human researcher. This GPT‐4 Reticular Chemist is an integrated system composed of three phases. Each of these utilizes GPT‐4 in various capacities, wherein GPT‐4 provides detailed instructions for chemical experimentation and the human provides feedback on the experimental outcomes, including both success and failures, for the in‐context learning of AI in the next iteration. This iterative human‐AI interaction enabled GPT‐4 to learn from the outcomes, much like an experienced chemist, by a prompt‐learning strategy. Importantly, the system is based on natural language for both development and operation, eliminating the need for coding skills, and thus, make it accessible to all chemists. Our collaboration with GPT‐4 Reticular Chemist guided the discovery of an isoreticular series of MOFs, with each synthesis fine‐tuned through iterative feedback and expert suggestions. This workflow presents a potential for broader applications in scientific research by harnessing the capability of large language models like GPT‐4 to enhance the feasibility and efficiency of research activities.
Superstructure‐Induced Hierarchical Assemblies for Nanoconfined Photocatalysis
Authors: Li Meng‐Hao , Yang Zhiqiang , Hui Hui , Yang Bing , Wang Yan , Yang Ying‐Wei
Published: October 2023

Most attempts to synthesize supramolecular nanosystems are limited to a single mechanism, often resulting in the formation of nanomaterials that lack diversity in properties. Herein, hierarchical assemblies with appropriate variety are fabricated in bulk via a superstructure‐induced organic–inorganic hybrid strategy. The dynamic balance between substructures and superstructures is managed using covalent organic frameworks (COFs) and metal–organic frameworks (MOFs) as dual building blocks to regulate the performances of hierarchical assemblies. Significantly, the superstructures resulting from the controlled cascade between COFs and MOFs create highly active photocatalytic systems through multiple topologies. Our designed tandem photocatalysis can precisely and efficiently regulate the conversion rates of bioactive molecules (benzo[d]imidazoles) through competing redox pathways. Furthermore, benzo[d]imidazoles catalyzed by such supramolecular nanosystems can be isolated in yields ranging from 70 % to 93 % within tens of minutes. The multilayered structural states within the supramolecular systems demonstrate the importance of hierarchical assemblies in facilitating photocatalytic propagation and expanding the structural repertoire of supramolecular hybrids.
Design considerations for biological ion exchange drinking water filters: Resin selection, backwash, and regenerations
Authors: Zimmermann Karl , Chen William Szu‐Wei , Wright Jaycee , Mohseni Madjid
Published: October 2023

Two pilot studies provide insights into the design and operations of biological ion exchange (BIEX) drinking water filters. A lab‐scale pilot with strong‐base anionic (SBA) and weak‐base anionic (WBA) resins demonstrated 35% and 31% removal of dissolved organic carbon (DOC) up to 30 months, until secondary ion exchange exhaustion. While the WBA resins exhibited 14% less removal of DOC, their larger capacity doubled the duration until filter exhaustion. WBA filters were less affected than their SBA counterparts by sulfate‐containing inlet waters. In a second pilot, while water with high DOC yielded rapid exhaustion of SBA resins, air scouring increased the breakup of filter media and improved solids removal by 30× compared to hydraulic backwash alone. Significantly, DOC removal improved by 36% for a week following air scour. Key recommendations include the use of WBA resins to extend operating life while implementing air scouring can dramatically improve short‐term DOC removal.
Inhibition of succinate dehydrogenase sensitizes cyclin E‐driven ovarian cancer to CDK inhibition
Authors: Guo Ting , Gu Chao , Chen Xiuying , Kang Yu , Li Bin , Xu Congjian
Published: October 2023

Aim: High‐grade serous ovarian cancer (HGS‐OvCa) is characterized by widespread CCNE1 amplification. Current treatments lack specificity to target Cyclin E‐driven OvCa. Methods: By in silico analysis of the TCGA OvCa dataset we searched association between genes involved in glucose metabolism and cell cycle control. Metabolic shift was studied in Cyclin E‐driven OvCa cells treated with CDK inhibition (CDKi). Genetic and pharmaceutical inhibition of succinate dehydrogenase (SDH) was tested in combination with CDKi. Results: OvCa patients with CCNE1 amplification could be divided by concomitant SDHA amplification. A2780 OvCa cells were similar to the Cyclin E‐driven and SDHA neutral genotype. CDKi in A2780 cells using Dinaciclib resulted in compensatory enhancement of tricarboxylicacid cycle (TCA) cycle activity. Combined blockade of CDK and SDH, both genetically and pharmaceutically, showed synergy and resulted in inhibited proliferation, migration, invasion and migration in A2780 cells. The combined inhibition did not further alter cell cycle population, but induced apoptosis of A2780 cells. Conclusion: Cyclin E‐driven OvCa cells appeared addicted to glucose metabolism via TCA. Combined CDKi with modalities targeting TCA, like SDHA inhibition showed promising effects for this genotype. © 2016 BioFactors, 42(2):171–178, 2016
Characterization of Caffeoylglucoside Derivatives and Hypouricemic Activity of the Ethyl Acetate Fraction from Aster glehni
Authors: Son Min Jeoung , Jin Changbae , Lee Yong Sup , Lee Jae Yeol , Kim Hyoung Ja
Published: October 2023

In the search for xanthine oxidase (XOD) inhibitors as anti‐gout agents from natural products, various chromatographic separations of the ethyl acetate‐soluble fraction of Aster glehni (AGEF) led to the isolation of five new caffeoylglucoside derivatives, namely 6′‐O‐caffeoyl‐(6S,9R)‐roseoside (1), 6′‐O‐caffeoylampelopsisionoside (2), 6′‐O‐caffeoylsonchuinoside C (3), 6′‐O‐caffeoyldihydrosyringin (4), and (2E)‐2‐methyl‐but‐2‐ene‐1,4‐diol‐6′‐O‐caffeoyl‐1‐O‐β‐glucopyranoside (glehnoside, 5), together with 13 known compounds. The absolute stereochemistry of the 6′‐O‐caffeoylsonchuinoside C (3) was established with the help of spectroscopic analyses, enzymatic hydrolysis, and Mosher's method, as well as in comparison with literature data. All isolated substances were determined for their inhibitory activities on uric acid production by the xanthine/XOD system. Among them, 4,5‐O‐dicaffeoylquinic acid methyl ester (12) showed the most potent inhibitory activity with an IC50 value of 2.6 ± 0.1 μM, which was comparable to that of allopurinol used as a positive control. Furthermore, hypouricemic effects of AGEF were assessed by measuring serum uric acid levels 3 h after potassium oxonate treatment (250 mg/kg, i.p.) to induce hyperuricemia in rats. When preadministered orally once a day at doses of 50, 100, and 300 mg/kg for 7 days, AGEF reduced the potassium oxonate‐induced elevated serum uric acid level by 15.4, 39.8, and 32.3%, respectively. The results suggest that AGEF has the potential to be a new source of agents for the prevention and/or treatment of hyperuricemia and gout.
Density Functional Theory Study of Silolodithiophene Thiophenepyrrolopyrroledione‐based Small Molecules: The Effect of Alkyl Side Chain Length in Electron Donor Materials
Authors: Seo Dongkyun , Yoon Youngwoon , Yeo Hak Min , Lee Kyung‐Koo , Kim BongSoo , Kwak Kyungwon
Published: October 2023

Push–pull small molecules are promising electron‐donor materials for organic solar cells. Thus, precise prediction of their electronic structures is of paramount importance to control the optical and electrical properties of the solar cells. Various types of alkyl chains are usually introduced to increase solubility and modify the morphology of the resulting molecular films. Here, using density functional theory (DFT) and time‐dependent DFT (TD‐DFT), we report the precise effect of increasing the length of the alkyl chain on the electronic structure of an electron donor molecule 6,60‐((4,4‐dialkyl‐4H‐silolo[3,2‐b:4,5‐b′]‐dithiophene‐2,6‐diyl)bis(thiophene‐5,2‐diyl))bis(2,5‐alkyl‐3‐(thiophen‐2‐yl)‐2,5‐dihydropyrrolo[3,4‐c]pyrrole‐1,4‐dione) (DTS1TDPP). Alkyl groups were attached to the bridging position (silicon atom) of the fused rings and nitrogen atom of the pyrrolopyrroledione groups. We demonstrate that the alkyl groups do not perturb the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels, π‐delocalized backbone structure, and UV–Vis absorption spectrum when they are placed at the least steric effect positions.
Fragmentation Kinetics of Icosahedral Clusters: Ar12(Ar) and Ar12(Ar+)
Authors: Ree Jongbaik , Kim Yoo Hang , Shin Hyung Kyu
Published: October 2023

We study the fragmentation kinetics of icosahedral Ar12(Ar) and Ar12(Ar+) clusters in the temperature range 10–300 K, using a classical dynamics method for detailed forms of host–host and host–guest interaction energies composed of short‐ and long‐range terms. The fragmentation of host atoms in charged clusters is ~20% and weakly dependent on temperature, whereas that of neutral clusters is less efficient but shows moderate temperature dependence. The dominant products from Ar12(Ar+) are 10‐Ar and 9‐Ar clusters, but a wider size distribution is found for Ar12(Ar) with the principal products 11‐ and 10‐Ar clusters. The fragmentation of Ar12(Ar+) occurs on two timescales; rapid fragmentation at short time with rate coefficients ~3 × 1011/s, and slow process at long time with ~2 × 1010/s. In neutral clusters, the extent of fragmentation is low during the early period with rate coefficients ~5 × 109/s. The fragmentation dynamics is distinctly different from Ar12(Ar+), which is attributed to an escaping host atom promoting the dissociation of neighbors, a host–host cooperative effect leading to a sigmoidal rise of fragmentation. The effect is present in the temperature range 100–300 K. Fragmentation kinetics of neutral clusters is discussed in detail.
The Synthesis and Spectral Properties of Some New Monomethine Cyanine Dyes for Live Cell Imaging
Authors: Fu Y. L. , Dong S. Y. , Zhou Y. Z. , Zhang G. , Yang Q. C. , Zhai X. , Wang L. Y.
Published: October 2023

Four monomethine cyanine dyes were synthesized and their structures were confirmed by 1H NMR, IR, UV–Vis, and HRMS. Their spectral properties were studied. It could be found that the λmax of the dyes was shorter in the protonic solvents compared with that in the non‐protonic solvents. Moreover, the λmax shows a hypsochromic shift with the increasing polarity of the solvents. The interactions of four dyes with DNA were also studied. The results showed that the fluorescence intensities of the dyes 3a and 3b took place a qualitative change in the presence of DNA compared with the free dyes. The dyes used as cellular imaging agents were researched. The results indicated that the dye 3b could penetrate the live cell membrane.
Fabrication of Chitosan‐Gold Nanoshells for γ‐Aminobutyric Acid Detection as a Surface‐enhanced Raman Scattering Substrate
Authors: Lim Jae‐Wook , Kang Ik‐Joong
Published: October 2023

A surface‐enhanced Raman scattering (SERS) principle‐based brain‐probing optical fiber was produced to analyze changes in the concentration of γ‐aminobutyric acid (GABA). The procedure was carried out within the GABA administration concentration range of 5–30 mM for the patients who should take cranial medicines for GABA components of less than a normal range. The optical fiber, of which the surface had been reformed, was prepared by treatment with chitosan‐gold nanoshell particles, which were synthesized by using an ionic interaction. The treated fiber was subsequently combined with GABA, for the purpose of analyzing its GABA concentration. The calibration curve of the SERS sensitivity (counts) as determined by the concentration levels of GABA adsorbed onto the chitosan‐gold nanoshell without attachment to the optical fiber was as follows: y = 0.2x
2 − 0.6743x + 419.8 (
R
2
 = 0.9874), while the corresponding calibration curve of the SERS sensitivity (counts) with attachment to optical fiber was as follows: y = 7.4057x
2 + 93.68x + 1851.4 (
R
2
 = 0.9472). Based on the aforementioned two sets of data, it was confirmed that the analysis of GABA using optical fiber had a higher level of sensitivity compared to its analysis in the absence of optical fiber.
Ion Pair Structures in Aqueous KSCN Solution: Classical and Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation Study#
Authors: Ghosh Manik Kumer , Choi Jun‐Ho , Choi Cheol Ho , Cho Minhaeng
Published: October 2023

Ion pair formation and dissociation are fundamental processes in electrolyte solutions so that understanding thermodynamic stabilities and dynamic aspects of ion pairs is of great importance. The structures of various ion pair states are here studied by carrying out classical and quantum mechanical/molecular mechanical (QM/MM) molecular dynamics (MD) simulations of aqueous KSCN solutions. A few different solvent potential models are considered and the resulting ion pair structures are directly compared. In particular, when KSCN is treated quantum mechanically and effective fragment potential (EFP) model for water is used, we found two stable forms of ion pairs that can be considered as contact ion pair (CIP) and solvent separated ion pair (SSIP), where the interionic distances between K+ and SCN
− are found to be 4.0 and 5.5 Å, respectively. QM/EFP‐MD further indicates that the nitrogen side of SCN
− is preferentially interacting with K+ in CIP. However, the corresponding CIP appears at 3.0 Å interionic distance in fully classical MD simulation at a higher KSCN concentration. Nonetheless, both QM/EFP and classical MD simulation results show that the CIP state appears to be more stable than SSIP. From the site‐site radial distribution functions (RDF) calculated from the QM/MM and classical MD trajectories, detailed ion pair structures and surrounding solvent configurations are further elucidated.
Surface Roughness‐dependent Photoelectron Emission Characteristics of Silver Probed by Surface‐enhanced Raman Scattering of 4‐Nitrobenzenethiol#
Authors: Kim In‐Hyun , Shin Kuan Soo , Kim Kwan
Published: October 2023

The surface roughness‐dependent photoelectron emission characteristics of silver were investigated through the surface‐enhanced Raman scattering (SERS) spectra of 4‐nitrobenzenethiol (4‐NBT) adsorbed on HNO3
‐etched Ag foils. The roughness of the etched Ag foil, examined by field emission scanning electron microscopy and atomic force microscopy, was found to be related to the SERS characteristics of 4‐NBT. In fact, the 4‐NBT molecules adsorbed on silver showed different SERS spectral patterns depending on the surface roughness of Ag. The symmetric stretching vibration of nitro group of 4‐NBT gradually lost its intensity, and new peaks attributable to 4‐aminobenzenethiol appeared as the etching time of the Ag foil was increased, suggesting that photoelectrons could be transferred from silver to 4‐NBT even by the irradiation of a visible laser, more easily upon the increase in the surface roughness.
Practical Synthesis of (9S,10R)‐9,10‐epoxy‐(3Z,6Z)‐henicosadiene: The Major Pheromone of the Saltmarsh Caterpillar moth Estigmene acrea
Authors: Kumar Deepak , Chirumarry Sridhar , Vijaykumar B. V. D. , Harshavardhan S. J. , Jang Kiwan , Lee Dong‐Ha , Shin Dong‐Soo
Published: October 2023

An efficient synthesis of (3Z,6Z)‐cis‐9,10‐epoxy‐3,6‐henicosadiene (1), the major component of sex pheromone of saltmarsh caterpillar moth Estigmene acrea (Drury), was accomplished from commercially available pentadec‐3‐yn‐1‐ol and bromoundecane. Chirality was introduced by employing Sharpless asymmetric dihydroxylation on cis‐olefin intermediate in the synthesis of 1, for the first time. The other key reactions include metal‐dissolving coupling, Lindlar's catalyst‐assisted partial hydrogenation, one‐pot, three‐step epoxidation from vicinal diol, and Wittig olefination. The overall yield of 1 was 24.7% in eight steps. The efficiency and simplicity of this synthesis allow the potential use of pheromone 1 in pest management programs.
President's Page
Authors: Connaway Lynn Silipigni
Published: October 2023

EDITOR'S SUMMARY

ASIS&T president Lynn Silipigni Connaway announced the new executive director of ASIS&T, Lydia Middleton. Lydia joined ASIS&T ready to lead after Dick Hill's 27 years of service as executive director. Also announced are the keynote speakers for the 2017 Annual Meeting: Richard Marks, head of PlayStation Magic Lab at Sony Interactive Entertainment, and William Powers, best‐selling author and research scientist at MIT Media Lab. The Annual Meeting will also have an 80th Anniversary Welcome Reception and panel session, and work is underway for an interactive history exhibit at the meeting, coordinated by Kathryn La Barre. Lynn Silipigni Connaway was invited to spend April 26 through May 7 in Hong Kong as a visiting professor working with the master of library and information management program at the University of Hong Kong. Connaway and past president Nadia Caidi also attended the Council for Scientific Society Presidents in Washington, D.C., May 2017, and ASIS&T partnered with the American Association for the Advancement of Science and the Earth Day Network for the March for Science.
Photo‐Induced C−H Methylation Reactions
Authors: Li Qian‐Yu , He Yuhang , Lin Yu‐Mei , Gong Lei
Published: October 2023

Direct C−H methylation is a highly valuable approach for introducing methyl groups into organic molecules, particularly in pharmaceutical chemistry. Among the various methodologies available, photo‐induced methylation stands out as an exceptional choice due to its mild reaction conditions, energy efficiency, and compatibility with functional groups. This article offers a comprehensive review of photochemical strategies employed for the direct and selective methylation of C(sp3)−H, C(sp2)−H, and C(sp)−H bonds in various organic molecules. The discussed methodologies encompass transition‐metal‐based photocatalysis, organophotocatalysis, as well as other metal‐free approaches, including electron donor‐acceptor (EDA)‐enabled transformations. Importantly, a wide range of easily accessible agents such as tert‐butyl peroxide, methanol, DMSO, methyl tert‐butyl ether, TsOMe, N‐(acetoxy)phthalimide, acetic acid, methyl halides, and even methane can serve as effective methylating reagents for modifying diverse targets. These advancements in photochemical C−H methylation are anticipated to drive further progress in the fields of organic synthesis, photocatalysis, and pharmaceutical development, opening up exciting avenues for creating novel organic molecules and discovering new drug compounds.
Shedding Light on Highly Emissive 1,4‐Dihydropyrrolo[3,2‐b]pyrrole Derivatives: Synthesis and Aggregate‐Dependent Emission
Authors: Abatti Priscila Pazini , Decarli Nícolas Oliveira , Gogoc Szymon , Data Przemyslaw , Bechtold Ivan H. , Westphal Eduard , Gallardo. Hugo
Published: October 2023

Three tetraaryl‐1,4‐dihydropyrrolo[3,2‐b]pyrrole derivatives containing different number of long alkoxy chains (2, 4 and 6) were synthesized, characterized and applied in Organic Light Emitting Diodes (OLEDs). The compounds showed good emission properties with Photoluminescence Quantum Yields (PLQYs) higher than 80 % in solution and 50 % in solid state (thin film). The solvatochromism results revealed a pronounced vibronic emission in methylcyclohexane and toluene, characterized by two distinct sharp emission peaks and a small redshift in the following order: methylcyclohexane>toluene>dichloromethane>tetrahydrofuran>acetonitrile. Also, the compounds formed aggregates with redshifted emission, which can be attributed to excimer formation. This phenomenon was observed in solutions containing 90 % water and with the concentration variation in methylcyclohexane (MCH). Compounds with a greater number of peripheral chains showed the capacity to keep hexagonal columnar organization in films after fast cooling from liquid state. OLEDs fabricated with these compounds showed turn‐on voltages lower than 4.0 V, with luminance higher than 1400 cd m−2, electroluminescence spectra with Full Width at Half Maximum lower than 70 nm and maximum External Quantum Efficiency between 7.2 % and 4.3 %. Overall, this shows that the 1,4‐dihydropyrrolo[3,2‐b]pyrrole moiety is promising for applications where luminescence is paramount, as in organic light‐emitting devices.
Phospholipase D Immobilization on Lignin Nanoparticles for Enzymatic Transformation of Phospholipids
Authors: Rossato Letizia Anna Maria , Morsali Mohammad , Ruffini Eleonora , Bertuzzi Pietro , Serra Stefano , D'Arrigo Paola , Sipponen Mika
Published: October 2023

Lignin nanoparticles (LNPs) are promising components for various materials, given their controllable particle size and spherical shape. However, their origin from supramolecular aggregation has limited the applicability of LNPs as recoverable templates for immobilization of enzymes. In this study, we show that stabilized LNPs are highly promising for the immobilization of phospholipase D (PLD), the enzyme involved in the biocatalytic production of high‐value polar head modified phospholipids of commercial interest, phosphatidylglycerol, phosphatidylserine and phosphatidylethanolamine. Starting from hydroxymethylated lignin, LNPs were prepared and successively hydrothermally treated to obtain c‐HLNPs with high resistance to organic solvents and a wide range of pH values, covering the conditions for enzymatic reactions and enzyme recovery. The immobilization of PLD on c‐HLNPs (PLD‐c‐HLNPs) was achieved through direct adsorption. We then successfully exploited this new enzymatic preparation in the preparation of pure polar head modified phospholipids with high yields (60–90 %). Furthermore, the high stability of PLD‐c‐HLNPs allows recycling for a number of reactions with appreciable maintenance of its catalytic activity. Thus, PLD‐c‐HLNPs can be regarded as a new, chemically stable, recyclable and user‐friendly biocatalyst, based on a biobased inexpensive scaffold, to be employed in sustainable chemical processes for synthesis of value‐added phospholipids.
Acinic cell carcinoma mimicking Warthin's tumor: A diagnostic challenge on fine‐needle cytology
Authors: Yaprak Bayrak Busra , Ozturk Murat
Published: October 2023

The cytologic diagnosis of acinic cell carcinoma (ACC) can be challenging due to its polymorphous appearance and sharing cytomorphologic characteristics with other benign and malignant neoplasms as well as non‐neoplastic diseases, even though various histomorphological aspects of ACC have been documented. We presented a 39‐year‐old female patient applied with right pre‐auricular parotid swelling spreading infra‐auricular region which was gradually increased in size for 3 months. Ultrasonographic examination revealed hypoechoic well‐circumscribed mass with 17 × 22 × 29 mm size. Magnetic resonance imaging revealed intra‐parotid solid lesion with cystic areas, slightly hypointense on T1 and hyperintense on T2 weighted images. The mass was pushing the retromandibular vein medially, still lateral to it in the caudal images, but in dumbbell‐shape spreading through parapharyngeal space in superiorly cranial images. Fine‐needle aspiration cytology was also performed with guidance of ultrasonography. The cytological examination of the lesion was characterized by the predominance of heterogeneous lymphoid cells, clusters of epithelial cells with a variety of cytologic appearances, including granular, transparent, vacuolated, and oncocytic, and the presence of numerous naked nuclei with a protein‐like foamy background. Due to intense lymphocytic inflammation, it was considered as benign primary parotid tumor such as Warthin's tumor. The excision material was examined histopathologically. Immunohistochemical analysis showed that this carcinoma was positive for DOG1, SOX10, cytokeratin 7 and negative for mammaglobin. This salivary gland tumor was reported as a rare variant of ACC with lymphoid‐rich stroma. To improve the diagnostic accuracy, various morphological aspects of ACC should be considered in the pathological practice.
Reply to the discussion and comments of Azerêdo et al. (2023) and Schneider et al. (2023) on the paper by Magalhães et al. ‘Middle Jurassic multi‐scale transgressive–regressive cycles: An example from the Lusitanian Basin’, The Depositional Record, 9, 174–202
Authors: Magalhães Antonio J. C. , Terra Gerson J. S. , Guadagnin Felipe , Fragoso Daniel G. C. , Menegazzo Mirian C. , Pimentel Nuno L. A. , Kumaira Sissa , Fauth Gerson , Santos Alessandra , Watkins David K. , Bruno Mauro D. R. , Ceolin Daiane , Baecker‐Fauth Simone , Gabaglia Guilherme P. R. , Teixeira Washington L. E. , Lima‐Filho Francisco P.
Published: October 2023

Reply to the discussion and comments of Azerêdo et al. (2023) and Schneider et al. (2023).
Examination of the Influence by the Stimulation Coil Arrangement and the Shape of the Stimulation Object in Transcranial Magnetic Stimulation Using a Model
Authors: OIWA KOSUKE , YOSHIMATSU HIROTAKA , NURUKI ATSUO , YUNOKUCHI KAZUTOMO , TAMARI YOZO , JIMBO YASUHIKO
Published: October 2023

Magnetic stimulation is a way of stimulating nervous and muscular tissue with an electric field induced by a stimulation coil and is widely used in evaluation of the nervous system and in the field of exercise physiology. The focality and the deep stimulation efficiency of magnetic stimulation are affected by the coil arrangement and the shape of the stimulated object, since the induced electric field distribution is varied by these factors. In this study, we used a five‐layer head model and estimated the induced electric field distribution by calculation. The results indicate that the induced electric field distribution is mostly affected by the boundaries between tissues with different conductivities.