bluuebunny/crossref_metadata_2025_split huggingface dataset:
±π‐Hole Interactions: A Comparative Investigation Based on Boron‐Containing Molecules
Authors: Ibrahim Mahmoud A. A. , Rady Al‐shimaa S. M. , Al‐Fahemi Jabir H. , Telb Ebtisam M. Z. , Ahmed Saleh A. , Shawky Ahmed M. , Moussa Nayra A. M. 
Published: November 2020

AbstractA comparative investigation for the versatility of sp2‐hybridized trivalent triel‐containing molecules to engage in ±π‐hole interactions with Lewis base, Lewis acid, σ‐hole‐containing molecules, and lp‐hole‐containing molecules was dwelled using quantum mechanical calculations. According to the results, it was found that the −π‐hole interactions were more favorable than the +π‐hole ones, with larger negative interaction energies and shorter intermolecular distance. +π‐hole interactions with lp‐hole‐containing molecules were observed with larger substantial interaction energies than Lewis acids, and σ‐hole‐containing molecules varied from –0.65 to –5.18 kcal/mol. Quantum theory of atoms in molecules and noncovalent interaction index analyses revealed the noncovalent nature for ±π‐hole interactions. As well, symmetry‐adapted perturbation theory‐based energy decomposition analysis affirmed that electrostatic and dispersion forces controlled the −π‐hole interactions, whereas the +π‐hole analogs were dominated by dispersion forces only. These findings will be of advantage to the forthcoming studies in the materials and supramolecular chemistry.
A Bifunctional Bulky Thienothiophene Derivative; Synthesis, Electronic‐Optical Properties and OLED Applications
Authors: Isci Recep , Tekin Emine , Mucur Selin P. , Ozturk Turan 
Published: November 2020

AbstractApplying thienothiophenes (TT) as a linker, a bulky bifunctional thienothiophene, TT‐TPA‐TPE3, possessing triphenylamine (TPA) and tetraphenylethylene (TPE) units, was designed, synthesized, and fully characterized. Its optical and electronic properties were explained by UV‐Vis spectroscopy, cyclic voltammetry (CV) and Aggregation‐Induced Emission (AIE) study. TT‐TPA‐TPE3 exhibited positive solvatochromism in the range of solvent polarities from DMF to toluene, displaying emissions from yellowish to bluish between 480–525 nm. Utilizing TT‐TPA‐TPE3 as a hole‐transporting layer, its organic light emitting devices (OLEDs) were fabricated and their performances were investigated. The synthesized emitter exhibited green and blue emissions in device applications. A mega Stoke's shift of 114 nm in THF and a large Stoke's shift of 78 nm on ITO were observed. A maximum luminance of 580 cd m−2 and a turn‐on voltage of 7.01 V were obtained, indicating that TT‐TPA‐TPE3 has a good hole‐transporting ability.
Pd‐Al/AC Catalysts for Direct Synthesis of H2O2 with High Productivity
Authors: Liang Wuyang , Dong Jinfeng , Yao Mengqin , Fu Jinsong , Chen Honglin , Zhang Xiaoming 
Published: November 2020

AbstractIn this study, activated carbon (AC) supported Pd and PdAl bimetallic catalysts were prepared and tested for direct synthesis of hydrogen peroxide (H2O2). The PdAl/AC catalyst showed higher H2O2 productivity (80 mol H2O2 kg−1cat h−1) than Pd/AC catalyst. The characterization results indicated that the addition of Al not only enhanced the content of PdII, but also increased the dispersion of Pd. In PdAl/AC catalysts, Pd was finely dispersed on carbon surface and consisted entirely of the adsorbed PdCl2. It is expected that the increase in the dispersion of Pd and the content of PdII in the fresh catalyst is critical for the improvement of H2O2 production.
Magneto‐structural Studies in Double Chloro‐ and Pseudohalo‐bridged Isomorphic Dinickel(II) Complexes
Authors: Patra Moumita , Brandão Paula , Pikul Adam P. , Adak Sarmistha , Panja Anangamohan 
Published: November 2020

AbstractFour new complexes, [NiL(NO3)]⋅CH3OH (1), [Ni2L2(μ‐Cl)2] (2), [Ni2L2(μ1,1‐NCO)2] (3) and [Ni2L2(μ1,1‐N3)2] (4) were synthesized from a tetradentate Schiff base (HL), prepared from the condensation reaction of N,N‐dimethyldipropylenetriamine and 5‐bromosalicylaldehyde. X‐ray crystallography reveals that 2–4 are isostructural and isomorphic dinickel(II) compounds with bridging chloride or pseudohalides. All these three dinickel(II) complexes exhibit ferromagnetic interaction through bridging chloride or pseudohalides and their coupling constants are in the order 4>2>3, a replication of the average strength of exchange interactions found in such complexes characterised magnetically. Most importantly, compound 3 is a precious addition to the only four known examples of this family, and unprecedented high degree of structural and magnetic resemblances observed in 2–4 is the major achievement of the present work.
Natural Products Database Screening for the Discovery of Naturally Occurring SARS‐Cov‐2 Spike Glycoprotein Blockers
Authors: Al‐Sehemi Abdullah G. , Olotu Fisayo A. , Dev Sanal , Pannipara Mehboobali , Soliman Mahmoud E. , Carradori Simone , Mathew Bijo 
Published: November 2020

AbstractSARS‐CoV‐2 coronavirus has been recognized the causative agent of the recent and ongoing pandemic. Effective and specific antiviral agents or vaccines are still missing, despite a large plethora of compounds have been proposed and tested worldwide. New compounds are requested urgently and virtual screening can offer fast and robust predictions to investigate. Moreover, natural compounds were shown to exert antiviral effects and can be endowed with limited side effects and wide availability. Our approach consisted in the validation of a docking protocol able to refine the most suitable candidates, within the 31000 natural compounds of the natural product activity and species source (NPASS) library, interacting with the severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) spike glycoprotein. After the refinement process two natural compounds, castanospermine and karuquinone B, were shown to be the best‐in‐class derivatives in silico able to target an essential structure of the virus and to act in the early stage of infection.
Research Progress on Catalysts for the Electrocatalytic Oxidation of Methanol
Authors: Ding Chengxiu , Dong Fang , Tang Zhicheng 
Published: November 2020

AbstractThe methanol oxidation reaction has high energy density and the product is non‐toxic and harmless (CO2, H2O), making it become one of the targets of new fuel energy. To maximize the efficiency of the reaction, its key lies in the development of highly efficient catalysts. In this paper, we reviewed the types of methanol electrocatalytic oxidation catalysts in recent years, some new preparation methods, and the reaction mechanism of different types of catalyst systems, and discussed their structure‐activity relationships, laying the foundation for the development of highly efficient new catalysts in the future. And this paper is included on the types of catalysts (Pt‐based catalyst, Ni‐based catalyst, and other transition metal‐based catalyst) and preparation methods (Reduction method, sol‐gel method, in‐situ method), and discussed the catalytic mechanism which mainly starts from two aspects, one is adsorption‐desorption, the other is the bond between the catalyst, methanol, and the medium. Finally, the future challenges and opportunities of the electrocatalytic oxidation of methanol are discussed.
Deciphering the Inhibitory Mechanism of hIAPP‐Derived Fragment Peptide Against hIAPP Aggregation in Type 2 Diabetes**
Authors: Kaur Apneet , Goyal Bhupesh 
Published: November 2020

AbstractThe aggregates of human islet amyloid polypeptide (hIAPP or amylin) are well‐known causative agents of type 2 diabetes (T2D). Previous experimental studies reported that hexapeptide ANFLVH inhibited IAPP aggregation and completely prevented IAPP‐mediated toxicity. However, the underlying inhibitory mechanism at the atomic level is not completely understood. In this regard, the molecular mechanism of the inhibition of hIAPP aggregation in the presence of ANFLVH has been elucidated by molecular dynamics (MD) simulations in the present study. MD simulation analysis highlighted that ANFLVH prevented the conformational transition of hIAPP by stabilizing the native helical conformation. The binding free energy analysis by the molecular mechanics Poisson‐Boltzmann surface area (MM‐PBSA) method highlighted favourable binding (ΔGbinding=−49.90±0.67 kcal/mol) of ANFLVH with hIAPP and depicted a significant contribution of the van der Waals interaction term (ΔEvdW=−46.33±0.32 kcal/mol) in the stability of the hIAPP‐ANFLVH complex. The per‐residue binding free energy highlighted that ANFLVH strongly interacted with His18 of hIAPP, which has been reported as a key residue in mediating the hIAPP self‐assembly process. The present work sheds light on the inhibitory mechanism of ANFLVH against hIAPP aggregation at the atomic level. The study will guide the rational design and development of therapeutic candidates against hIAPP aggregation in T2D.
Synthesis, Molecular Docking, and DFT Calculation of a Half‐Strapped BODIPY as Potential EGFR Inhibitor**
Authors: Parveen Shazia , Alnoman Rua B. , Hagar Mohamad , Ahmed Hoda A. , Knight Julian G. 
Published: November 2020

AbstractThe identification of drug candidates inhibiting specific cellular functions in cancer cell progression is reflected as a key in cancer treatment. The overexpression of epidermal growth factor receptor, EGFR is witnessed in a huge number of cancers. Hence targeting the EGFR and its downstream signaling cascades are considered as a coherent approach in cancer therapy. Keeping this in view, we have synthesized six 4,4‐Difluoro‐4‐bora‐3a,4a‐diaza‐s‐indacene/boron‐dipyrromethene (BODIPY) compounds, 1–6. Absorption, distribution, metabolism and excretion (ADME) and Lipinski's drug likeness of compounds 1–6 was predicted revealing that they exhibited promising physicochemical properties for oral bioavailability. Molecular docking results revealed that compound 6 displayed highest lipophilicity, hence strongest binding to the protein (ΔG=−8.78 kcal/mol) as compared to compounds 4 and 5. The density functional calculations have been investigated to validate the evidence about the reactivity of the compounds as inhibitors. These results were illustrated in terms of the chemical reactivity descriptors and the molecular electrostatic potential (MEP). Compound 6 showed the highest lying HOMO (highest occupied molecular orbital), the smallest energy gap between the FMOs (Frontier molecular orbitals) and the lowest basicity index, all of these parameters could affect the binding affinity, to different extents, to impact the degree of the binding of compound 6 with the active protein sites.
Deep Eutectic Solvent Promoted Regioselective Synthesis of Densely Functionalized Mono and Bisindolylalkenes from β‐Ketodithioesters
Authors: Devi Thokchom Jeeta , Singh Thokchom Prasanta , Singh Rajkumar Romeshkumar , Singh Elangbam Holender , Singh Okram Mukherjee 
Published: November 2020

AbstractThe inherent ambident reactive sites (electrophilic and nucleophilic) of β‐ketodithioesters (β‐KDEs) have been realised by treating them with indoles and indole‐3‐carbaldehydes resulting with the formations of two different types of densely functionalized alkenes. Knoevenagel condensations of β‐KDEs with indole aldehydes have been conducted smoothly using the eco‐friendly deep eutectic solvent (DES) medium to yield monoindole substituted alkenes. On the other hand, C‐3 alkylation of indoles with α‐oxoketene S,S‐acetal by conjugate‐addition‐substitution pathway resulted in the regioselective synthesis of bisindoloyl alkenes in DES medium.
Computational Investigation of the Mechanism of FLP Catalyzed H2Activation and Lewis Base Assisted Proton Transfer
Authors: Sultana Munia , Paul Ankan , Roy Lisa 
Published: November 2020

AbstractDensity functional calculations have been performed to elucidate the mechanism of formation ofN‐phenylbenzylamine (Am) from alkylation of aniline (An) with benzaldehyde (Bz), with the intermediacy of the imine,N‐benzylideneaniline (Im), catalyzed by the triaryl borane (BAr3), B(2,6‐Cl2C6H3)(p‐HC6F4)2, and utilizing H2as the reductant. Our computational investigation reveals that H2activation byBAr3/LB(LB=Lewis Base;An,Im,THForBz) frustrated Lewis pairs (FLPs) proceeds through a stepwise mechanism consisting of initial H2capture followed by heterolytic H−H cleavage, via a 3c–2e H2coordinated borane species. H2activation subsequently leads to a H2dissociated ion pair, overcoming energy barriers (31 kcal/mol at M06‐2X/6‐311++G(d,p)) accessible at the experimental temperature (100 °C). Consequently, the iminium hydridoborate ion pair, [BAr3‐H]−[Im‐H]+, undergoes hydride transfer from boron (−BH) to the imine carbon (−C=N−) and develops the targeted amine. Furthermore, we also identify the crucial role of an unbound aniline and imine which actively participates in proton shuttle mechanism from a coordinated aniline to −C=O of benzaldehyde to generate the desired imine, along with the release of water.
I2‐Catalyzed Intermolecular Cyclization to Synthesis of 3‐Acylated Indolizines
Authors: Zheng Jing , Chen Linli , Liu Xiaojuan , Xu Wenju , Wang Yan , He Qin , Liu Hanqing , Ye Min , Luo Guotian , Chen Zhengwang 
Published: November 2020

AbstractIndolizine is one of the important nitrogen containing heterocycles due to their wide range of bioactivities. A convenient and efficient intermolecular cyclization reaction catalyzed by I2 was developed, affording 3‐acylated indolizines in good to excellent yields. 2‐Pyridylacetonitrile, 2‐pyridylacetone and 2‐pyridylacetamides were all compatible, and water was considered as the source of the carbonyl oxygen in the products. Furthermore, the conjugated enynenitriles were afforded from 2‐pyridylacetonitrile with ynals in high yields.
Base‐free Suzuki‐Miyaura Coupling of (Z)‐Trifluoromethyl Alkenyltriflates: An Efficient Approach to α‐Trifluoromethyl Arylenes
Authors: Zhang Chunxia , Li Dong , Zhao Yilong , Zhao Jinfeng , Qu Jingping , Zhou Yuhan 
Published: November 2020

AbstractAn exogenous base is generally necessary for the traditional palladium‐catalyzed Suzuki‐Miyaura coupling reactions. We report a direct palladium‐catalyzed base‐free Suzuki‐Miyaura coupling reaction of α‐trifluoromethyl alkenyl triflates and aryl boric acids. Using Pd(OAc)2 (10 mol %) and PPh3 (40 mol %) as catalyst, this reaction proceeds smoothly without base or other additive. A variety of common functional groups, such as methyl, phenyl, naphthyl, fluoride, chloride, bromide, cyano, thienyl and alkyl, were well tolerated and a series of α‐trifluoromethyl arylenes were obtained in 84 %–100 % yields.
The budding yeast life cycle: More complex than anticipated?
Authors: Fischer Gilles , Liti Gianni , Llorente Bertrand 
Published: November 2020

AbstractThe budding yeast, Saccharomyces cerevisiae, has served as a model for nearly a century to understand the principles of the eukaryotic life cycle. The canonical life cycle of S. cerevisiae comprises a regular alternation between haploid and diploid phases. Haploid gametes generated by sporulation are expected to quickly restore the diploid phase mainly through inbreeding via intratetrad mating or haploselfing, thereby promoting genome homozygotization. However, recent large population genomics data unveiled that heterozygosity and polyploidy are unexpectedly common. This raises the interesting paradox of a haplo‐diplobiontic species being well‐adapted to inbreeding and able to maintain high levels of heterozygosity and polyploidy, thereby suggesting an unanticipated complexity of the yeast life cycle. Here, we propose that unprogrammed mating type switching, heterothallism, reduced spore formation and viability, cell–cell fusion and dioecy could play key and uncharted contributions to generate and maintain heterozygosity through polyploidization.
Sozialmedizinische Interventionen in der Richtlinienpsychotherapie
Authors: Schymainski David , Linden Michael , Schmitt Georg , Rose Mathias 
Published: November 2020

Zusammenfassung
Hintergrund
Viele psychische Störungen nehmen einen Langzeitverlauf und gehen daher mit sozialen und beruflichen Teilhabeeinschränkungen einher. Dies gilt auch für Patienten in der Richtlinienpsychotherapie. Um eine ganzheitliche Versorgung zu gewährleisten, sind u. a. sozialmedizinische Interventionen erforderlich, wozu die Koordinierung mit anderen Therapeuten, Kontakte zum Arbeitgeber oder zu arbeitsrelevanten Institutionen, häusliche und freizeitbezogene Hilfen oder soziale Unterstützungsmaßnahmen gehören. Es stellt sich die Frage, welche derartigen sozialmedizinischen Interventionen zum Repertoire von Richtlinienpsychotherapeuten in ihrem Arbeitsalltag gehören.

Material und Methoden
Es wurden 131 psychologische Psychotherapeuten gebeten, anhand eines Glossars mit 38 sozialmedizinischen Interventionen anzugeben, welche davon sie in ihrer täglichen Praxis anwenden.

Ergebnisse
Alle Maßnahmen kamen zur Anwendung. Im Durchschnitt gaben die Therapeuten an, dass ihnen von den 38 Interventionen eine nicht bekannt war, sie mit ca. 14 Interventionen nach eigener Einschätzung nie, mit 8 weniger als einmal/Jahr, mit 8 einmal/Jahr und mit 6 einmal/Quartal befasst waren.

Schlussfolgerung
Die vorliegenden Daten zeigen, dass sozialmedizinische Interventionen zum Repertoire vieler Psychotherapeuten gehören. Allerdings finden sich Unterschiede zwischen den Therapeuten, hinsichtlich des Bekanntheitsgrads und der Anwendung sozialmedizinischer Interventionen. Das weist auf Optimierungspotenziale in der Ausbildung, Organisation und Vergütung hin.
Thiamazol-induzierte Arthritis
Authors: Brinkman Antonia , Schneider Udo , Buttgereit Frank , Burmester Gerd , Krusche Martin 
Published: November 2020

ZusammenfassungWir berichten über den Fall eines 42-jährigen Patienten mit akuter asymmetrischer Polyarthritis der großen und mittelgroßen Gelenke sowie Fieber und erhöhten serologischen Entzündungszeichen. Die Symptomatik begann kurz nach Beginn einer Thiamazol-Therapie bei neu diagnostiziertem Morbus Basedow. Eine durch Thionamide ausgelöste Arthritis wird auch als „antithyroid arthritis syndrome“ (AAS) bezeichnet und ist eine seltene unerwünschte medikamentöse Nebenwirkung. Klinisch kann sich das Krankheitsbild mit Myalgien, Arthralgien, Fieber, Hautausschlag und Polyarthritis präsentieren. Bei Verdacht auf ein AAS sollte die Thionamid-Medikation in Rücksprache mit dem Endokrinologen nach Möglichkeit zeitnah abgesetzt oder umgestellt werden. In einigen Fällen ist eine antiinflammatorische Therapie mit NSAR oder Glukokortikoiden zur Symptomkontrolle nötig.
Effective measures to foster girls’ interest in secondary computer science education
Authors: Happe Lucia , Buhnova Barbora , Koziolek Anne , Wagner Ingo 
Published: November 2020

AbstractThe interest of girls in computing drops early during primary and secondary education, with minimal recovery in later education stages. In combination with the growing shortage of qualified computer science personnel, this is becoming a major issue, and also a target of numerous studies that examine measures, interventions, and strategies to boost girls’ commitment to computing. Yet, the results of existing studies are difficult to navigate, and hence are being very rarely employed in classrooms. In this paper, we summarize the existing body of knowledge on the effective interventions to recruit and retain girls in computer science education, intending to equip educators with a comprehensive and easy-to-navigate map of interventions recommended in the existing literature. To this end, we perform an aggregated umbrella literature review of 11 existing reviews on the topic, together accumulating joined knowledge from over 800 publications, and formulate the findings in a map of 22 concrete interventions structured in six groups according to their phase and purpose.
Performance of Green Roofs for Rainwater Control
Authors: Raimondi A. , Becciu G. 
Published: November 2020

AbstractGreen roofs can be an effective tool for sustainable urban drainage, since they reduce and retain runoff by delaying its peak. Most studies analysing the retention capacity of green roofs are usually referred to a specific place and roof condition and do not consider the possibility that the roof could be partially pre-filled from previous rainfalls at the beginning of the given event. The aim of this paper is to develop an analytical probabilistic approach to evaluate green roof performance for stormwater control in terms of runoff that could be applied for different sites and climate conditions. To this end, the possibility that the green roof retention capacity could not be completely available owing to pre-filling from previous rainfall events has been considered and equations for an optimum green roof design, relating the runoff average return interval to the water retention capacity, have been proposed. The influence of parameters affecting the runoff process has been examined in depth and a case study to test the goodness of fit of the resulting equations has been developed.
Gene flow among wild and cultivated common walnut (Juglans regia) trees in the Qinling Mountains revealed by microsatellite markers
Authors: Zhou Huijuan , Zhao Peng , Woeste Keith , Zhang Shuoxin 
Published: November 2020

AbstractPatterns of gene flow and gene introgression can be used to assess the risk of genetic pollution of wild forest trees from widespread cultivated trees. A comprehensive understanding of the genetic relationships and levels of gene flow among wild and cultivated common walnut (Juglans regia) has become an urgent issue. Using twelve microsatellite markers, we investigated the genetic diversity and gene flow between cultivated and wild trees of J. regia in the Qinling Mountains, China. A high level of genetic variation was detected in both cultivated and wild trees. The mean number of alleles per locus was 17.5. Observed heterozygosity (HO) and expected heterozygosity (HE) were 0.777 and 0.800, respectively. Pollination of mother trees was not by nearest neighbors, and a paternity of 60.7% of offspring evaluated could not be assigned to a local, sampled tree. Pollen flow from cultivated trees to wild trees was infrequent (5.4%), and selfing rates ranged from zero to 25.0%. Male parents were located from 0 to 1005 m from their female partners, with an average pollination distance of 285.1 m. These results are discussed in light of the cultivated species' diversity, outlining the frequent spontaneous genetic contributions from the wild to the cultivated compartment. In addition, the pollen flow parameters provide useful information about the dynamics of pollen movement within J. regia populations.