bluuebunny/crossref_metadata_2025_split huggingface dataset:
Theoretical insights into the ESIPT process for π‐conjugated benzimidazole compounds
Authors: Wang Yusheng , Yang Guang , Yang Dapeng 
Published: June 2018

AbstractTwo active benzimidazole derivatives (1 and 2 compounds) [J. Org. Chem. 2017, 82, 12173.] have been selected to explore their excited state dynamical properties. Spectroscopic studies about excited state intramolecular proton transfer (ESIPT) of 1 and 2 compounds have been investigated in details. Combing the density functional theory and time‐dependent density functional theory methods, we theoretically analyze the hydrogen bond properties for 1 and 2 compounds. Using atoms in molecules methodology, we confirm the formation of intramolecular hydrogen bond in the S0 state. Further, the primary bond lengths, bond angles, and the infrared vibrational spectra involved in hydrogen bond moieties have been analyzed revealing that the intramolecular hydrogen bonds are strengthened in the S1 state. Analyses about frontier molecular orbitals theory prove that the ESIPT process could be facilitated by charge transfer upon the photoexcitation. Based on constructing potential energy curves of both S0 and S1 states, we provide the excited state dynamical overall perspective about ESIPT mechanism for both 1 and 2 compounds. This work not only clarifies the ESIPT mechanism for 2 novel active benzimidazole derivatives 1 and 2 compounds but also makes contributions for the applications of such kinds of systems.
Evaluation of morphine‐like effects of the mixed mu/delta agonist morphine‐6‐O‐sulfate in rats: Drug discrimination and physical dependence
Authors: Yadlapalli Jai Shankar K. , Bommagani Shoban Babu , Mahelona Ryan D. , Wan Anqi , Gannon Brenda M. , Penthala Narsimha R. , Dobretsov Maxim , Crooks Peter A. , Fantegrossi William E. 
Published: June 2018

AbstractMorphine‐6‐O‐sulfate (M6S) is as a mixed‐action mu/delta (μ/δ) opioid receptor agonist with high potency and analgesic efficacy. These studies used assays of drug discrimination and schedule‐controlled responding to assess abuse‐liability, tolerance, and physical dependence as compared to morphine in rats. Attempts to train 0.3 mg/kg (IP) M6S from saline failed, but all rats rapidly acquired the discrimination when the training dose was changed to 3.0 mg/kg morphine, and substitution tests showed that morphine and fentanyl both fully substituted for the training dose, M6S and M3A6S (3‐O‐acetyl ester of M6S) only partially substituted, and salvinorin A did not elicit morphine‐like effects. Tolerance to response rate‐decreasing effects was studied in rats administered either 1.0 or 3.0 mg/kg morphine or M6S before food‐reinforced operant sessions. At both unit doses, tolerance to M6S‐elicited rate suppression developed more slowly than tolerance to morphine‐induced reductions in response rates. To assess dependence, rats were maintained on 1.0 mg/kg morphine or 1.0 mg/kg M6S until food‐reinforced response rates were stable for at least 5 days. Rats were then administered saline or increasing doses of the opioid antagonist naltrexone (NTX) (0.3, 1.0, 3.0, or 10.0 mg/kg) in order to determine antagonist‐precipitated withdrawal. NTX precipitated withdrawal was similar in both morphine‐maintained and M6S‐maintained rats. In conclusion, the mixed μ/δ agonist activity of M6S failed to completely protect against the development of physical dependence, but delayed tolerance development to behavioral effects and resulted in decreased morphine‐like subjective effects, perhaps implying a decreased abuse liability over μ agonists.
Optimization and characterization of lambda‐cyhalothrin solid nanodispersion by self‐dispersing method
Authors: Wang Chunxin , Cui Bo , Zhao Xiang , Wang Yan , Zeng Zhanghua , Sun Changjiao , Yang Dongsheng , Liu Guoqiang , Cui Haixin 
Published: June 2018

AbstractBACKGROUNDPesticide is an important agricultural necessity to control plant diseases and pests, ensuring safe production of food. However, the low efficacy, large dosage and high‐frequency use of conventional pesticide formulation seriously induced food safety and ecological environment issues. In this research, lambda‐cyhalothrin solid nanodispersion (LCSND) was developed by a self‐dispersing method.RESULTSThe mean particle size of the lambda‐cyhalothrin solid nanodispersion was 32.7 ± 1.1 nm. It exhibited excellent dispersibility, wettability and stability, especially the improved bioavailability compared to the commercial formulations. Notably, the solid nanodisperison had a small particle size and large specific surface area. The solid nanodispersion without organic solvents can minimize the environment pollution and overcome the instability characteristic of the liquid formulations.CONCLUSIONTherefore, lambda‐cyhalothrin solid nanodispersion has broad application prospects in agricultural production and environmental protection. © 2018 Society of Chemical Industry
Nb‐Dopant‐Induced Tuning of Optical and Electrical Property of Anatase TiO2 Nanocrystals
Authors: Saha Manas , Ghosh Sirshendu , Paul Sumana , Dalal Biswajit , De Subodh K. 
Published: June 2018

AbstractFor increasing demand of electrochromic smart window, flat panel display synthesis of high quality aliovalent doped wide bandgap semiconductor nanocrystals are gaining interest. In our manuscript we synthesized pure and Nb5+ doped anatase TiO2 nanocrystals by colloidal process. On increasing doping percentage size of TiO2 nanoparticle was found to be decreased. Although pure TiO2 nanocrystals are terminated with thermodynamically stable {101} facets but Nb5+ doped TiO2 was found to be terminated with high energy {103} facet by lowering the surface energy. Successful doping in anatase TiO2 has been characterized by Raman spectroscopy, X‐ray photoelectron spectroscopy (XPS) and electron paramagnetic resonance spectroscopy (EPR) analysis. Aliovalent dopant Nb5+ generated free carriers in conduction band of TiO2. These free electrons results distinct plasmon absorption peak which appeared at wavelength of 1900 nm to 2700 nm. Plasmon peak found to be blue shifted with increase of dopant amount. Broad emission bands correspond to distinct transitions related to intermediate energy levels induced by oxygen vacancy. High colloidaly stable nanocrystals was deposited as crack free transparent conducting oxide thin film where we obtained very low sheet resistance with high optical transparency that leads to good figure of merit of thin film. Temperature driven metal‐insulator transition for the lowest resistance film is explained by electron localization origination from random substitution of Nb into TiO2 nanocrystals.
Sugar‐Based Self‐Assembly of Hydrogel Nanotubes Manifesting ESIPT: Theoretical Insight and Application in Live Cell Imaging
Authors: Maity Santu , Ray Suvonil Sinha , Chatterjee Aroni , Chakraborty Nilanjan , Ganguly Jhuma 
Published: June 2018

AbstractA biopolymeric hydrogel nanotubes (BTHBC) using 3‐(benzo[d]thiazol‐2‐yl)‐2‐hydroxybenzaldehyde and chitosan have been synthesized which exhibits excited state intramolecular proton transfer (ESIPT) in both gel and solution phase. The optimized spatial structure of the monomer of BTHBC having lower energy (Energy: −1085688.464 kcal/mol) is found to be planar. FE‐SEM analysis reveals that the spherical assemblies (20–100 nm) preceded gelation. Upon aging, gelation can be observed owing to the fusion of these spherical aggregates into nanotubes (200‐500 nm). DFT study of BTHBC establishes that the migration of H atom from phenolic –OH group to the nitrogen of 2‐(2′ Hydroxyphenyl)benzothiazole (HBT) moiety is more feasible than the imine nitrogen of chitosan. The fluorescence lifetime of BTHBC is found to increase remarkably in gel phase compared to its aqueous solution. Both the cellular uptake and cell imaging efficiency suggest that the biocompatible nature of the hydrogel permits easy access of maximum number of molecules into the cells which causes enhancement of the fluorescence intensity of the cells.
A Novel and Efficient Methodology for the Synthesis of Vinylamide Derivatives Using [Ce(L‐Pro)2]2Ox as Heterogeneous Catalyst
Authors: Tavares Junior José M. C. , Silva Caren D. G. , dos Santos Beatriz F. , da Silva Beatriz A. L. , de Oliveira Aline R. , Kupfer Vicente L. , Rinaldi Andrelson W. , Domingues Nelson Luís C. 
Published: June 2018

AbstractIn this work, we presented a simple, efficient, scalable, and green methodology for the synthesis of arylvinylbenzamides using various anilines and azlactones with [Ce(L‐Pro)2]2Ox as heterogeneous catalyst under green conditions in a short reaction time obtained good to excellent yields.
Photocatalytic Performance of Indigo‐Dye‐Doped Graphene‐Supported BiVO4 Nanocomposite under Visible Light
Authors: Shameem Ahsan , Kashmeri Ahmed Ali , Nawaz Faisal , Mahr Muhammad Shabir , Pervaiz Amjad , Iqbal Javed 
Published: June 2018

AbstractIn this work, novel graphene supported BiVO4 based nanocomposites were derived successfully by employing hydrothermal method. Pure bismuth vanadate limits a number of applications because of its insufficient photo catalytic activity in ordinary sun light. So, Indigo‐Reduced graphene oxide (RGO)/BiVO4 nanocomposites were designed as a next step to achieve efficient photo‐catalytic activity in visible light in relation to pure BiVO4 or its other nanocomposites. Characterization of nanocomposites was carried out by X‐ray diffraction (XRD), Scanning electron microscopy (SEM) and UV–Vis spectroscopy (UV). The enhancement of the photo‐catalytic activities of the prepared nanocomposite were contributed to the effective charge transfer of photo‐generated electron from BiVO4 to RGO and pi to pi* stacking improved absorption performance.
Degradable Natural Lacquer (Urushi) Adhesives Using a Reversible Polymer Based on Hemiaminal Dynamic Covalent Networks
Authors: Jung Jiyoon , Cho Hye Jin , Kim Dongyoung , Hwang Seung Sang , Won Jongok 
Published: June 2018

AbstractWe have developed a thermally cured, natural lacquer (urushi)‐based adhesive, which has a reversible polymer (RP) additive that promotes degradability. The RP was prepared by thermally treating a hemiaminal dynamic covalent network (HDCN) organo‐gel. The urushi was crosslinked polymer from the curing reaction of urushiol. The main component of the natural lacquer is urushiol, which is the mixture of catechol derivatives containing alkyl side chains. The catechol group has a high adhesiveness, and the long alkyl chains provide high mechanical strength and flexibility. The thermal curing reaction occurred mainly between unsaturated C=C groups in the side alkyl chains of urushiol, and the rate of the curing reaction increased at higher temperature. HDCN was prepared via a reaction between formaldehyde and poly(propylene glycol) bis(2‐aminopropyl ether) in 1‐methyl‐2‐pyrrolidinone. Hexahydrotriazine‐like RP, which is reversible in strong acid solution, was formed after heat treatment. Urushi/RP adhesives were degradable, and the degradation was investigated by tensile strength measurements. The tensile strength increased with increased RP in the urushi/RP adhesives because RP has a higher tensile strength than urushi. The tensile strength of the urushi/RP adhesives decreased by more than one order of magnitude after the material was immersed in 0.5 M of H2SO4 for 6 h, and the degradability increased with increased RP content.
Influence of Functionalized η6‐Arene Rings on Ruthenium(II) Curcuminoids Complexes
Authors: Pettinari Riccardo , Petrini Agnese , Marchetti Fabio , Di Nicola Corrado , Scopelliti Rosario , Riedel Tina , Pittet Laure D. , Galindo Agustín , Dyson. Paul J. 
Published: June 2018

AbstractA series of organometallic Ru(II) complexes containing functionalized η6‐arene ligands, together with curcumin and bisdemethoxycurcumin as O,O’‐chelating ligands and their RAPTA (ruthenium arene complexes bearing the 1,3,5‐triaza‐7‐phosphaadamantane ligand) type ionic derivatives is reported. The complexes were characterized by elemental analysis, infrared, 1H and 13C NMR, ESI‐MS spectrometry, and by single‐crystal X‐ray structure analysis. The cytotoxic activity of the complexes has been evaluated against human ovarian A2780 and A2780cisR cancer cell lines as well as non‐tumorigenic human embryonic kidney HEK 293 cells.
Pyrene‐based Schiff Base as Selective Chemosensor for Copper(II) and Sulfide Ions
Authors: Dalbera Subrata , Kulovi Somnath , Dalai Sudipta 
Published: June 2018

Abstract1‐aminopyrene and 2,4‐dihydroxy benzaldehyde derived pyrene based chemosensor was obtained by single step synthesis. The sensor is highly selective and sensitive towards Cu2+ and S2‐ ions. Sensitivity of the sensor towards Cu2+ was assessed by UV/Visible absorption and emission spectroscopy while the same for the S2‐ was colorimetrically assessed. Static quenching mechanism for Cu2+ was established by time‐resolved fluorescence spectroscopy. Stoichiometry of the sensor with Cu2+ and S2‐ ions were found to be 2:2 and 1:1 with the corresponding binding constants as 5.65 ×105 M‐1 and 3.08 ×104 M‐1. The lower limit of detection of Cu2+ and S2‐ by 1 is 0.503 and 10 μM respectively projecting the sensor as a potential agent for applications in real samples.
Colloidal Mn2+ Doped 2D (n =1) Lead Bromide Perovskites: Efficient Energy Transfer and Role of Anion in Doping Mechanism
Authors: Usman Muhammed Haris Palattuparambil , Bakthavatsalam Rangarajan , Kundu Janardan 
Published: June 2018

AbstractMn2+ doping directly into APbCl3 type 3D nanocrystals, manifesting host to dopant energy transfer, have been heavily reported for illumination and display applications. However, these doped 3D ABX3 systems have low/modest exciton binding energy. Strongly bound excitons in the doped system can enhance the dopant‐host carrier exchange interactions leading to efficient energy transfer. Reported here is a simple and facile synthesis of colloidal Mn2+ doped (Butylammonium/octylammonium)2PbBr4 2D (n=1) perovskites that demonstrate enhanced energy transfer from strongly bound excitons of the host material to the Mn2+ dopant ions resulting in intense orange‐yellow emission due to spin forbidden internal transition (4T1 → 6A1) with the highest quantum yield (Mn2+) of 36%. Consistent with experimental evidences presented here, mechanism of this thermally aided doping process in these 2D systems, very likely, involves halide vacancy and its diffusion that precedes the cation exchange (doping) process. Owing to the high quantum yield, stability in ambient atmosphere, simplicity and scalability of the synthetic procedure, Mn2+ doped 2D perovskites could be beneficial as color converting phosphor material and can be utilized to further explore their magneto‐optoelectronic properties.
Effects of Structural Modification on the Photoelectrical Properties of the D‐A‐π‐A‐Type Dyes in DSSCs: A Computational Investigation
Authors: Sun Chaofan , Li Yuanchao , Shi Ying , Li Yuanzuo 
Published: June 2018

AbstractThe structure‐activity relationships of the three D−A‐π‐A type dyes (LC6, LC7 and LC8) were investigated via density functional theory (DFT) and time‐dependent DFT methods. The results indicate the substitution of thiophene with benzene ring as π spacer has intensified the distortion in the structure of LC8, which will ease the aggregation of dye on the photocathode. The greatest shift of the conduction band of TiO2, driving force of electron injection, excited state lifetime and lowest lateral intermolecular charge transfer rate of LC8 leads to the prominent photoelectrical properties among the three dyes. In addition, three novel dyes (LC81, LC82 and LC83) were designed via introducing a ‐CN group into the structure of LC8. The obtained results imply that the designed dye LC81 would exhibit the outstanding photoelectrical characteristics among LC8 and its derivatives, owing to its lowest energy gap, chemical hardness, and the greatest polarizability, total first hyperpolarizability, electrophilicity and electroaccepting power, which can provide a theory evidence for the experimental synthesis of dyes with better efficiency.
The protective mechanism of Nigella sativa against diethylnitrosamine‐induced hepatocellular carcinoma through its antioxidant effect and EGFR/ERK1/2 signaling
Authors: Shahin Y. R. , Elguindy N. M. , Abdel Bary A. , Balbaa M. 
Published: June 2018

AbstractA wide variety of natural products have powerful chemopreventive effects due to their antioxidant, antimutagenic, and anti‐inflammatory activities that enable them to arrest cell proliferation in several cancer models. In the present study, we shed light on the protective mechanism of Nigella sativa extract against diethylnitrosamine (DENA)‐induced preneoplastic stage of hepatocellular carcinoma (HCC) in rats. We studied the extract effect on EGFR/ERK1/2 signaling pathway as one of the major signaling pathways controlling cell proliferation during hepatocarcinogenesis as well as the investigation of its antioxidant activity. The study also compared the effects of NSEE to those of (thymoquinone) TQ and silymarin as hepatoprotective substances. Rats received daily doses of NSEE (150, 250, 350 mg/kg BW), a dose per three alternative days/week of TQ (20 mg/kg BW) and a daily dose of silymarin (100 mg/kg BW). The doses were administered orally by gavage for 12 days before DENA and CCl4 administration, and then the supply of NSEE, TQ or silymarin was continued until the end of the experiment (16 weeks). DENA administration activated EGFR/ERK1/2 signaling and caused a significant increase in P‐EGFR and P‐ERK1/2 as well as a significant up‐regulation of expression of target genes such as PCNA, c‐fos and Bcl2, which indicated the increase in cell proliferation. Furthermore, a significant elevation in alpha‐fetoprotein (AFP) and hepatic enzymes was observed in DENA‐treated rats in addition to a decrease in the antioxidant status. The protection with NSEE, TQ, or silymarin has the potential to inhibit the EGFR/ERK1/2 activation and improve the antioxidant status. Moreover, the action of NSEE against the hepatocarcinogenesis was supported by high antioxidant activity and the histopathological observations of the liver. These data suggest that NSEE has a chemopreventive role in DENA‐induced HCC through the inhibition of the EGFR/ERK1/2 signaling pathway and their target genes in addition to its role as an antioxidant.
Manifesting heterozygotes in McArdle disease: a myth or a reality—role of statins
Authors: Núñez‐Manchón Judit , Ballester‐Lopez Alfonsina , Koehorst Emma , Linares‐Pardo Ian , Coenen Daniëlle , Ara Ignacio , Rodriguez‐Lopez Carlos , Ramos‐Fransi Alba , Martínez‐Piñeiro Alicia , Lucente Giuseppe , Almendrote Miriam , Coll‐Cantí Jaume , Pintos‐Morell Guillem , Santos‐Lozano Alejandro , Arenas Joaquin , Martín Miguel Angel , de Castro Mauricio , Lucia Alejandro , Santalla Alfredo , Nogales‐Gadea Gisela 
Published: June 2018

AbstractMcArdle disease is an autosomal recessive condition caused by deficiency of the PYGM gene‐encoded muscle isoform of glycogen phosphorylase. Some cases of “manifesting” heterozygotes or carriers (i.e., patients who show some McArdle‐like symptoms or signs despite being carriers of only one mutated PYGM allele) have been reported in the literature but there is controversy, with misdiagnosis being a possibility. The purpose of our study was to determine if there are actually “manifesting” heterozygotes of McArdle disease and, if existing, whether statin treatment can trigger such condition. Eighty‐one relatives of McArdle patients (among a total of 16 different families) were studied. We determined whether they were carriers of PYGM mutations and also collected information on exercise tests (second wind and modified Wingate anaerobic test) and statin intake. We found 50 carriers and 31 non‐carriers of PYGM mutations. Although we found existence of heterozygotes manifesting some exercise‐related muscle problems such as exacerbated myalgia or weakness, they only accounted for 14% of the carriers and muscle symptoms were milder than those commonly reported in patients. Further, no carrier (whether reporting symptoms or not) showed the second wind phenomenon or a flat blood lactate response to maximal‐intensity exercise, both of which are hallmarks of McArdle disease. On the other hand, statin myotoxicity was not associated with muscle symptom onset.
Systems Design Approach to Low-Cost Coinage Materials
Authors: Lass Eric A. , Stoudt Mark R. , Campbell Carelyn E. 
Published: June 2018

AbstractA systems approach within an integrated computational materials engineering framework was used to design three new low-cost seamless replacement coinage alloys to reduce the raw material cost of the current US coinage alloys. Maintaining compatibility with current coinage materials required matching the currently used alloy properties of yield strength, work-hardening behavior, electrical conductivity, color, corrosion resistance, and wear resistance. In addition, the designed alloys were required to use current production processes. CALPHAD-based models for electrical conductivity and color were developed to integrate into the system design. Three prototype alloys were designed, produced, and characterized. The design process highlighted the trade-off between minimizing the raw material costs and achieving the desired color properties. Characterization of the three prototype alloys showed good agreement with the design goals.
Cyclins in aspergilli: Phylogenetic and functional analyses of group I cyclins
Authors: Paolillo V. , Jenkinson C.B. , Horio T. , Oakley B.R. 
Published: June 2018

We have identified the cyclin domain-containing proteins encoded by the genomes of 17 species ofAspergillusas well as 15 members of other genera of filamentous ascomycetes. Phylogenetic analyses reveal that the cyclins fall into three groups, as in other eukaryotic phyla, and, more significantly, that they are remarkably conserved in these fungi. All 32 species examined, for example, have three group I cyclins, cyclins that are particularly important because they regulate the cell cycle, and these are highly conserved. Within the group I cyclins there are three distinct clades, and each fungus has a single member of each clade. These findings are in marked contrast to the yeastsSaccharomyces cerevisiae, Schizosaccharomyces pombe, andCandida albicans, which have more numerous group I cyclins. These results indicate that findings on cyclin function made with a modelAspergillusspecies, such asA. nidulans, are likely to apply to other Aspergilli and be informative for a broad range of filamentous ascomycetes. In this regard, we note that the functions of only oneAspergillusgroup I cyclin have been analysed (NimECyclin BofA. nidulans). We have consequently carried out an analysis of the members of the other two clades usingA. nidulansas our model. We have found that one of these cyclins, PucA, is essential, but deletion of PucA in a strain carrying a deletion of CdhA, an activator of the anaphase promoting complex/cyclosome (APC/C), is not lethal. These data, coupled with data from heterokaryon rescue experiments, indicate that PucA is an essential G<inf>1</inf>/S cyclin that is required for the inactivation of the APC/C-CdhA, which, in turn, allows the initiation of the S phase of the cell cycle. Our data also reveal that PucA has additional, non-essential, roles in the cell cycle in interphase. TheA. nidulansmember of the third clade (AN2137) has not previously been named or analyzed. We designate this geneclbA. ClbA localizes to kinetochores from mid G<inf>2</inf> until just prior to chromosomal condensation. Deletion ofclbAdoes not affect viability. However, by using a regulatable promoter system new toAspergillus, we have found that expression of a version of ClbA in which the destruction box sequences have been removed is lethal and causes a mitotic arrest and a high frequency of non-disjunction. Thus, although ClbA is not essential, its timely destruction is essential for viability, chromosomal disjunction, and successful completion of mitosis.