bluuebunny/crossref_metadata_2025_split huggingface dataset:
Synthesis, DNA Binding Properties, Molecular Docking and ADME Studies of Schiff Base Compound Containing Pyridine‐Propargyl Group
Authors: Güngör Seyit Ali 
Published: October 2023

AbstractThe structure of the pyridine‐based Schiff base compound containing the propargyl group was characterized by NMR spectroscopy. Binding of compound 2 with double‐stranded fish sperm DNA (Fsds‐DNA) was investigated using viscosity measurement studies and UV/VIS and fluorescence spectral techniques. Binding of compound 2 with Fsds‐DNA results in minor hypochromism with no change in absorption maxima and fluorescence quenching with almost no shift in emission maxima, which can be attributed to the groove‐binding mode of the interaction. The binding constant was found to be 4.7×104 M−1. The Fsds‐DNA viscosity measurement, KI quenching and NaCl quenching studies and the competitive interaction between compound 2 and ethidium bromide with DNA confirm the proposed binding mode. In addition, interactions between compound 2 and the DNA double helix were analysed by molecular docking study in order to determine the binding mode and binding affinity. As a result of molecular docking, the binding affinity of the 2‐DNA complex, which has the most stable conformation −8.10 kcal/mol and it is located in its minor groove. In addition, molecular docking and ADME studies for compound 2 were also performed.
Novel Pyrazole‐Based Benzofuran Derivatives as Anticancer Agents: Synthesis, Biological Evaluation, and Molecular Docking Investigations
Authors: Ameziane El Hassani Issam , Altay Ahmet , Karrouchi Khalid , Yeniçeri Esma , Türkmenoğlu Burçin , Assila Hamza , Boukharssa Youness , Ramli Youssef , Ansar M'hammed 
Published: October 2023

AbstractIn this work, the design, synthesis, and mechanistic studies of novel pyrazole‐based benzofuran derivatives 1–8 as anticancer agents were discussed. Cytotoxic potency of the title compounds was evaluated against the lung carcinoma A‐549, human‐derived colorectal adenocarcinoma HT‐29, breast adenocarcinoma MCF‐7 cells as well as mouse fibroblast 3T3‐L1 cells using XTT assay. Anticancer mechanistic studies were carried out with flow cytometry. XTT results revealed that all compounds exhibited dose‐dependent anti‐proliferative activity against the tested cancer cells, and especially compound 2 showed the strongest anti‐proliferative activity with an IC50 value of 7.31 μM and the highest selectivity (15.74) on MCF‐7 cells. Flow cytometry results confirmed that the cytotoxic power of compound 2 on MCF‐7 cells is closely related to mitochondrial membrane damage, caspase activation, and apoptosis orientation. Finally, molecular docking studies were applied to determine the interactions between compound 2 and caspase‐3 via in‐silico approaches. By molecular docking studies, free binding energy (ΔGBind), docking score, Glide score values as well as amino acid residues in the active binding site were determined. Consequently, these results constitute preliminary data for in vivo anticancer studies and have the potential as a chemotherapeutic agent.
Effect of Hyaluronic Acid on the Self‐Assembly of a Dipeptide‐Based Supramolecular Gel
Authors: Giménez‐Hernández Bárbara , Falomir Eva , Escuder Beatriu 
Published: October 2023

AbstractThe combination of polymers and low molecular weight (LMW) compounds is a powerful approach to prepare new supramolecular materials. Here we prepare two‐component hydrogels made by a well‐known and biologically active polymer, hyaluronic acid (HA), and a dipeptide‐based supramolecular gelator. We undertake a detailed study of materials with different compositions including macroscopic (hydrogel formation, rheology) and micro/nanoscopic characterization (electron microscopy, X‐ray powder diffraction). We observe that the two components mutually benefit in the new materials: a minimum amount of HA helps to reduce the polymorphism of the LMW network leading to reproducible hydrogels with improved mechanical properties; the LMW component network holds HA without the need for an irreversible covalent crosslinking. These materials have a great potential for biomedical application as, for instance, extracellular matrix mimetics for cell growth. As a proof of concept, we have observed that this material is effective for cell growth in suspension and avoids cell sedimentation even in the presence of competing cell‐adhesive surfaces. This may be of interest to advanced cell delivery techniques.
Stereoselective Biocatalytic α‐Deuteration of L‐Amino Acids by a Pyridoxal 5’‐Phosphate‐Dependent Mannich Cyclase
Authors: Gao Jinmin , Zhou Chen , Hai Yang 
Published: October 2023

Abstractα‐Deuterated amino acids are valuable building blocks for developing deuterated drugs, and are important tools for studying biological systems. Biocatalytic deuteration represents an attractive strategy to directly access enantiopure α‐deuterated amino acids. Here, we show that a PLP‐dependent Mannich cyclase, LolT, involved in the biosynthesis of loline alkaloids, is capable of deuterating a diverse range of L‐amino acids, including basic and acidic, nonpolar and polar, aliphatic and aromatic amino acids. Furthermore, complete deuteration of many amino acids can be achieved within minutes with exquisite control on the site‐ and stereoselectivity. During the course of this investigation, we also unexpectedly discovered that LolT exhibits β‐elimination activity with L‐cystine and O‐acetyl‐L‐serine, confirming our previous hypothesis based on structural and phylogenetic analysis that LolT, a Cα−C bond forming enzyme, is evolved from a primordial Cβ−S lyase family. Overall, our study demonstrates that LolT is an extremely versatile biocatalyst, and can be used for not only heterocyclic quaternary amino acid biosynthesis, but also biocatalytic amino acid deuteration.
Chiral 4‐MeO‐Pyridine (MOPY) Catalyst for Enantioselective Cyclopropanation: Attenuation of Lewis Basicity Leads to Improved Catalytic Efficiency
Authors: Kluga Rihards , Kinens Artis , Suna Edgars 
Published: October 2023

AbstractThe design of pyridine‐derived organocatalysts aims at the increase of their Lewis basicity, however such an approach is not always efficient. For example, strongly Lewis basic DMAP is completely inefficient as catalyst in the cyclopropanation reaction. Herein we disclose an alternative approach that relies on attenuation of DMAP Lewis basicity. Specifically, the replacement of 4‐dimethylamino substituent in DMAP for 4‐MeO group delivered a highly efficient catalyst for cyclopropanation of electron‐deficient olefins with α‐bromoketones. Kinetic studies provide compelling evidence that the superior catalytic efficiency of 4‐MeO pyridine (MOPY) is to be attributed to the favorable balance between Lewis basicity and leaving group ability. The use of chiral, enantiomerically pure MOPY catalyst has helped to achieve high enantioselectivities (up to 91 : 9 er) in the previously unreported pyridine‐catalyzed cyclopropanation reaction.
Solid‐State Generation of Diarylisonaphthofuran and Its Mechanochemical Diels–Alder Reaction with Epoxynaphthalene
Authors: Wada Yoshifumi , Tsuchihashi Keidai , Kanzaki Masayoshi , Hamura Toshiyuki 
Published: October 2023

AbstractA solid‐state method was developed for generating diarylisonaphthofurans from 1,3‐diaryl‐1,3‐dihydronaphthofuranols. The generated reactive molecules were stable in the solid state and could be stored without any extra precautions. X‐ray diffraction analysis revealed a typical quinoidal structure. Furthermore, the mechanochemical Diels–Alder reaction of 1,3‐diarylisonaphthofurans with epoxynaphthalenes afforded synthetically attractive diepoxypentacenes.
Clinical and economic burden of surgical complications during hospitalization for digestive cancer surgery in France
Authors: Piessen Guillaume , Dive‐Pouletty Catherine , Danel Aurélie , Laborey Magali , Thomé Benoît 
Published: October 2023

AbstractBackgroundSurgical complications and particularly infections after digestive cancer surgery remain a major health and economic problem and its burden in France is not well documented.AimsThe aim of this study was to analyse recent data regarding surgical complications in patients undergoing major digestive cancer surgery, and to estimate its burden for the French society.Methods and ResultsUsing the 2018 French hospital discharge database and 2017 National CostStudy we studied hospital stays for surgical resection in patients withdigestive cancer. The population was divided into three groups based onpostoperative outcomes: no complications (NC), related infectious complications (RIC) and other complications. The main analysis compared the length and cost per stay between RIC and NC. Forty‐Four thousand one hundred and twenty‐three stays following a digestive cancer resection were identified. Lower gastro‐intestinal cancers were the most prevalent representing 74.8% of stays, the rate of malnutrition was 32.8% and 15.8% of patients presented RIC. Mean (SD) length of stay varied from 11,7 (9.0) days for NC to 25,5 days (19.5) for RIC (p < 0.01). The mean cost per patients' stay (SD) varied from €10 641 (€ 5897) for the NC to €18 720 (€7905) for RIC (p < .01).ConclusionThe risk of RIC after digestive cancer resection remains high (>15%) and was associated with significantly longer length of stay and higher cost per stay. Although important prevention plans have been implemented in recent years, care strategies are still needed to alleviate the burden on patients and the healthcare system.
Effects of lip and eye color on the emotion categorization of facial expressions
Authors: Zuo Yan , Kawabata Yasuhiro 
Published: October 2023

AbstractThis study examined whether people's ability to recognize facial expressions is affected by manipulating the color of their lips or eyes. Participants comprised 100 Chinese adolescents (mean age = 13.79 years, SD = 1.06). The stimuli consisted of happy, neutral, and sad facial expressions, which were manipulated to have different lip or eye colors. Participants reacted to the images by indicating their perceived emotion. Performance speed and accuracy were assessed during the experiment. Results indicated that for happy and neutral expressions, the use of color significantly reduced reaction times, while the accuracy remained unchanged. Conversely, for sad expressions, reaction time was not affected by color, but all color categories exhibited reduced accuracy.
Floating parallel lossy inductance, parallel lossy capacitance, parallel C‐D, and lossless capacitance multiplier circuits using current feedback operational amplifiers
Authors: Bhaskar Data Ram , Shrivastava Meghana , Raj Ajishek , Kumar Pragati 
Published: October 2023

SummaryA new synthetic floating simulator topology is proposed which realizes lossy parallel inductance (R‐L), lossy parallel capacitance (R‐C), lossy parallel C‐D, and lossless floating capacitance multiplier (FCM) circuits using only three current feedback operational amplifiers (CFOA) as active elements and three impedances. In all the presented circuits, the value of L, C, and D is independently controllable through a single resistance without requiring any matching condition for passive elements. A novel feature of the proposed circuit involves a straightforward adjustment in the CFOA connections, allowing the circuit to function as either a floating lossless immittance simulator or a floating series‐type lossy immittance simulator. Various application examples of the presented circuits such as lead compensator, lag compensator, first‐order high‐pass filter, and fourth‐order Butterworth filter are also given to justify the theoretical analysis. To validate the workability of the proposed circuits, several analyses are conducted, including frequency analysis, transient analysis, Monte‐Carlo analysis, and temperature analysis, using the macro‐model of AD844 in the SPICE simulation tool. Experimental results of the parallel R‐L simulator and application examples are also provided using commercially available IC AD844‐type integrated CFOAs.
Impacts of physiological characteristics and human activities on the species distribution models of orchids taking the Hengduan Mountains as a case
Authors: Wang Xue‐Man , Peng Pei‐Hao , Bai Mao‐Yang , Bai Wen‐Qian , Zhang Shi‐Qi , Feng Yu , Wang Juan , Tang Ying 
Published: October 2023

AbstractThe biogeography research of orchids through species distribution models (SDMs), a vital tool in the biogeography field, is critical to understanding the fundamental geographic distribution patterns and identifying conservation priorities. The correspondence between species occurrence and environmental information is crucial to the model's performance. However, ecological preferences unique to different orchid species, such as their life forms, are often overlooked during the modeling process. This oversight can introduce bias and increase model uncertainty. Additionally, human activities, as an important potential predictor, have not been quantified in any orchid SDMs. Taking the Hengduan Mountains as an example, we preprocessed all orchid species' occurrences based on physiological characteristics. Choosing five spatial factors related to human activities to quantify the interference and enter into models as HI factor. Using different modeling methods (GLM, MaxEnt, and RF) and evaluation indices (AUC, TSS, and Kappa), diverse modeling strategies have been constructed in the study. A double‐ranking method has been adopted to select the critical orchid distribution regions. The results showed that classification models based on physiological characteristics significantly improved the model's accuracy while adding the HI factor had the same effect but the absence of enough significance. Suitability maps indicated that highly heterogeneous mountainous areas were vital for the distribution of orchids in the Hengduan Mountains. Different distribution patterns and critical regions existed between various orchid life forms geographically – terrestrial orchids were dominant in the mountain, and mycoherterophical orchids were primarily located in the north, more influenced by vegetation and temperature. Critical regions of epiphytic orchids were in the south due to a greater dependence on precipitation and temperature. These studies are informative for understanding the orchids' geographic distribution patterns in the Hengduan Mountains, promoting conservation and providing references for similar research beyond orchids.
Experimental erosion of microbial diversity decreases soil CH4 consumption rates
Authors: Schnyder Elvira , Bodelier Paul L. E. , Hartmann Martin , Henneberger Ruth , Niklaus Pascal A. 
Published: October 2023

AbstractBiodiversity‐ecosystem functioning (BEF) experiments have predominantly focused on communities of higher organisms, in particular plants, with comparably little known to date about the relevance of biodiversity for microbially driven biogeochemical processes. Methanotrophic bacteria play a key role in Earth's methane (CH4) cycle by removing atmospheric CH4 and reducing emissions from methanogenesis in wetlands and landfills. Here, we used a dilution‐to‐extinction approach to simulate diversity loss in a methanotrophic landfill cover soil community. Replicate samples were diluted 101–107‐fold, preincubated under a high CH4 atmosphere for microbial communities to recover to comparable size, and then incubated for 86 days at constant or diurnally cycling temperature. We hypothesize that (1) CH4 consumption decreases as methanotrophic diversity is lost, and (2) this effect is more pronounced under variable temperatures. Net CH4 consumption was determined by gas chromatography. Microbial community composition was determined by DNA extraction and sequencing of amplicons specific to methanotrophs and bacteria (pmoA and 16S gene fragments). The richness of operational taxonomic units (OTU) of methanotrophic and nonmethanotrophic bacteria decreased approximately linearly with log‐dilution. CH4 consumption decreased with the number of OTUs lost, independent of community size. These effects were independent of temperature cycling. The diversity effects we found occured in relatively diverse communities, challenging the notion of high functional redundancy mediating high resistance to diversity erosion in natural microbial systems. The effects also resemble the ones for higher organisms, suggesting that BEF relationships are universal across taxa and spatial scales.
One‐Pot Conversion of Benzyl Alcohols to N‐Protected Anilines and Alkyl Alcohols to Carbamoyl Azides
Authors: Kobayashi Shoji , Yamaguchi Ryo , Yamamoto Fumiya , Komori Jun , Sakamoto Hotaka , Kasashima Takahiro , Adriaenssens Louis , Lear Martin J. 
Published: October 2023

AbstractOne‐pot, scalable procedures converting benzylic or aliphatic alcohols to various N‐functionalized amines are reported in 38–83 % overall yields. These multi‐step conversions are relatively economic and involve the oxidative formation of acid chloride intermediates and the Curtius rearrangement of acyl azides. Notable aspects of economy include: (1) the use of a relatively green solvent (chlorobenzene) that tolerates both ionic and radical reactions, without the need for rigorously dry or O2‐free conditions; (2) the use of minimal amounts of trichloroisocyanuric acid (TCCA) as a cheap and green chlorinating agent to oxidize the alcohol starting materials and then transform the aldehyde intermediates to acid chlorides under photoirradiation for azide addition; (3) the efficient capture of isocyanate intermediates by alcohol or azide nucleophiles providing N‐protected anilines or N‐protected alkylamines, respectively, the latter of which was employed in the synthesis of an anti‐dementia drug, memantine hydrochloride, over two purification steps.
Physicochemical properties and radiological hazards evaluations of some inorganic materials used in soilless agriculture
Authors: Eke Canel , Ozaydin Ozkara Reyhan 
Published: October 2023

AbstractThis study aims to examine the physicochemical and radiological properties of some inorganic materials which are perlite, vermiculite, pumice, rock wool, zeolite, expanded clay aggregate, volcanic tuff, and sepiolite used in soilless agriculture. Water saturation, pH, electrical conductivity, calcium carbonate equivalent, available potassium, available phosphorus, and organic matter analyses were implemented for inorganic materials. The elemental contents of the components for studied inorganic materials were obtained using inductively coupled plasma‐optical emission spectrometry (ICP‐OES). Furthermore, natural and artificial radionuclides of studied inorganic materials were calculated using gamma‐ray spectrometry. The pumice has the highest 226Ra activity concentration, and the zeolite has the highest 232Th and 40K activity concentrations. The 137Cs activity concentration is the maximum for perlite and it is the minimum for expanded clay aggregate. The zeolite has the highest radiological hazard parameters whereas those are the smallest for the rock wool. The Fe, Na, B, Ca, K, Si, P, S, and Mn are the primary components of the inorganic materials used in soilless agriculture. Consequently, this study is contributed to environmental and health problems of livings. In the future, transferred radionuclides from plant to livings assessment can be carried out for these inorganic materials used in soilless agriculture.
Kinetic and thermodynamic study of pyrolysis of the hydrolyzed residue of rice straw and husk by subcritical water process using thermogravimetric analysis
Authors: Ten Caten Leonardo R. , Draszewski Crisleine P. , Brondani Michel , de Castilhos Fernanda , Tres Marcus V. , Zabot Giovani L. , Mayer Flávio D. , Abaide Ederson R. 
Published: October 2023

AbstractThe use of hydrolyzed rice straw (HRS) and hydrolyzed rice husk (HRH) as feedstock for pyrolysis was evaluated through kinetic and thermodynamic studies. HRS and HRH were obtained from subcritical water hydrolysis (SWH) at different temperatures (180, 220, and 260°C). The Coats‐Redfern method was used to analyze the thermal behavior through thermogravimetry (TG) and derivative thermogravimetry (DTG) curves. TG profiles showed higher decomposition in the range of 250–400°C, especially for rice straw (RS) and HRS (80 wt %). The pyrolysis curves were well predicted by a first‐order reaction model. The kinetic analysis showed a variation in activation energy (EA) between 24.3 to 41.3 kJ mol−1 and 40.4 to 54.7 kJ mol−1 for RS/HRS and rice husk (RH)/HRH, respectively. The enthalpy (ΔH), Gibbs free energy (ΔG), and entropy (ΔS) varied from 25.9 to 39.6 kJ mol−1, 35.4 to 69.6 kJ mol−1, and −64.1 to −6.7 J mol−1 K−1, respectively, for RS/HRS, and 35 to 49.8 kJ mol−1, 43.2 to 79.3 kJ mol−1, and −53.5 to −10.2 J mol−1 K−1, respectively, for RH/HRH. These results showed that the pyrolysis reactivity using HRS is higher than HRH, which indicates the pyrolysis of HRS is more advantageous than HRH.
Impact of malnutrition and sarcopenia on quality of life in patients with inflammatory bowel disease: A multicentre study
Authors: Zhang Yupeng , Zhang Li , Gao Xuejin , Dai Cong , Huang Yuhong , Wu Yan , Zhou Wei , Cao Qian , Jing Xue , Jiang Haitao , Zhong Yong , Zhu Weiming , Wang Xinying 
Published: October 2023

AbstractBackgroundMalnutrition and subsequent alterations in body composition (BC), particularly sarcopenia, are common but not yet elucidated in patients with inflammatory bowel disease (IBD); we aimed to detail the changes in BC and the characteristics of co‐occurrence of malnutrition and sarcopenia in IBD patients and to investigate its effect on quality of life.MethodsThis study was a multicentre, prospective, observational study involving four tertiary referral hospitals in China. The following data were collected from consecutive IBD inpatients: demographic information, medical history, recent weight change, handgrip strength (HGS) and BC parameters by bioelectrical impedance analysis (BIA). Nutritional assessments were performed through stepwise screening (Nutritional Risk Screening 2002) and diagnosis (World Health Organization‐related body mass index [BMI], subjective global assessment, European Society for Clinical Nutrition and Metabolism 2015 and Global Leadership Initiative on Malnutrition [GLIM] criteria). The quality of life was assessed by the Inflammatory Bowel Disease Questionnaire. IBD patients were compared with 1:1 sex‐, age‐ and BMI‐matched healthy controls (MHC).ResultsA total of 238 IBD patients (177 Crohn's disease [CD] and 61 ulcerative colitis [UC]), 68.5% male, with a mean age of 38.5 ± 14.0 years and a mean BMI of 19.8 ± 3.5 kg/m2, were recruited. Compared with MHC (n = 122), IBD patients showed significant deterioration in BC and physical function, characterized by muscle depletion (appendicular skeletal muscle mass index [ASMI], 8.0 ± 1.3 vs. 6.7 ± 1.2 kg/m2, Δ% −15.0% [−22.0%, −10.0%], P < 0.001) and fat accumulation (visceral fat area, 32.9 ± 22.6 vs. 66.5 ± 35.8, Δ% 110.0% [35.0%, 201.0%], P < 0.001). The prevalence of GLIM‐defined malnutrition and sarcopenia in IBD patients was 60.1% and 25.2%, respectively. The nutritional status of patients with CD was worse than that of patients with UC. The activity phase of IBD significantly and negatively affected BC, while the lesion location did not. The co‐occurrence of sarcopenia and malnutrition was not optimistic; 16.4–21.8% of patients suffer from sarcopenia and malnutrition based on different criteria at the same time, which was accompanied by a reduction in quality of life. HGS was correlated with various BC parameters (body cell mass, r = 0.76; ASMI, r = 0.70; fat‐free mass, r = 0.73, all P < 0.001).ConclusionsGLIM‐defined malnutrition and sarcopenia were prevalent in IBD patients and kept a high rate of co‐occurrence, which was accompanied with impaired quality of life. The alteration of BC in IBD patients was characterized by muscle depletion and fat accumulation. The strong correlation between HGS and BIA‐derived BC suggested its hopeful evaluation in nutritional status and sarcopenia in IBD patients.