bluuebunny/crossref_metadata_2025 huggingface dataset:
Multi‐spectroscopic and molecular modeling investigation of the interactions between prantschimgin and matrix metalloproteinase 9 (MMP9)
Authors: Shokoohinia Yalda , Gheibi Shayesteh , Kiani Amir , Sadrjavadi Komail , Nowroozi Amin , Shahlaei Mohsen
Published: August 2015

The binding of prantschimgin (PRAN) to matrix metalloproteinase 9 (MMP9) was investigated using multiple techniques. Fluorescence spectroscopy showed that PRAN could quench the MMP9 fluorescence spectra. Changes in the UV/vis and Fourier transform infrared (FTIR) spectra were observed upon ligand binding, along with a significant degree of tryptophan fluorescence quenching on complex formation. The interaction of PRAN with MMP9 has also been studied using molecular docking and molecular dynamics (MD) simulation. The binding models demonstrated aspects of PRAN's conformation, active site interaction, important amino acids and hydrogen bonding. Computational mapping of the possible binding site of PRAN revealed that the ligand is bound in a large hydrophobic cavity of MMP9. The MD simulation results suggested that this ligand can interact with the protein, with little affecting the secondary structure. The results not only lead to a better understanding of interactions between PRAN and MMP9, but also provide useful data about the influence of PRAN on the structural conformation. The data provided in this study will be useful for designing a new agonist of MMP9 with the desired activity. Copyright © 2015 John Wiley & Sons, Ltd.
Luminescence study of Eu3+doped Li6Y(BO3)3 phosphor for solid‐state lighting
Authors: Yawalkar Mrunal M. , Zade G. D. , Dabre K. V. , Dhoble S. J.
Published: August 2015

In this study, Li6Y1–xEux(BO3)3 phosphor was successfully synthesized using a modified solid‐state diffusion method. The Eu3+ ion concentration was varied at 0.05, 0.1, 0.2, 0.5 and 1 mol%. The phosphor was characterized for phase purity, morphology, luminescent properties and molecular transmission at room temperature. The XRD pattern suggests a result closely matching the standard JCPDS file (#80‐0843). The emission and excitation spectra were followed to discover the luminescence traits. The excitation spectra indicate that the current phosphor can be efficiently excited at 395 nm and at 466 nm (blue light) to give emission at 595 and 614 nm due to the 5D0 → 7Fj transition of Eu3+ ions. Concentration quenching was observed at 0.5 mol% Eu3+ in the Li6Y1–xEux(BO3)3 host lattice. Strong red emission with CIE chromaticity coordinates of phosphor is x = 0.63 and y = 0.36 achieved with dominant red emission at 614 nm the 5D0 → 7 F2 electric dipole transition of Eu3+ ions. The novel Li6Y1–xEux(BO3)3 phosphor may be a suitable red‐emitting component for solid‐state lighting using double‐excited wavelengths, i.e. near‐UV at 395 nm and blue light at 466 nm. Copyright © 2015 John Wiley & Sons, Ltd.
Nipple-sparing mastectomy in patients withBRCA1/2mutations and variants of uncertain significance
Authors: Manning A T , Wood C , Eaton A , Stempel M , Capko D , Pusic A , Morrow M , Sacchini V
Published: August 2015

Background

Nipple-sparing mastectomy (NSM) is associated with improved cosmesis and is being performed increasingly. Its role in BRCA mutation carriers has not been well described. This was a study of the indications for, and outcomes of, NSM in BRCA mutation carriers.

Methods

BRCA mutation carriers who underwent NSM were identified. Details of patient demographics, surgical procedures, complications, and relevant disease stage and follow-up were recorded.

Results

A total of 177 NSMs were performed in 89 BRCA mutation carriers between September 2005 and December 2013. Twenty-six patients of median age 41 years had NSM for early-stage breast cancer and a contralateral prophylactic mastectomy. Mean tumour size was 1·4 (range 0·1–3·5) cm. Sixty-three patients of median age 39 years had prophylactic NSM, eight of whom had an incidental diagnosis of ductal carcinoma in situ. There were no local or regional recurrences in the 26 patients with breast cancer at a median follow-up of 28 (i.q.r. 15–43) months. There were no newly diagnosed breast cancers in the 63 patients undergoing prophylactic NSM at a median follow-up of 26 (11–42) months. All patients had immediate breast reconstruction. Five patients (6 per cent) required subsequent excision of the nipple–areola complex for oncological or other reasons. Skin desquamation occurred in 68 (38·4 per cent) of the 177 breasts, and most resolved without intervention. Debridement was required in 13 (7·3 per cent) of the 177 breasts, and tissue-expander or implant removal was necessary in six instances (3·4 per cent).

Conclusion

NSM is an acceptable choice for patients with BRCA mutations, with no evidence of compromise to oncological safety at short-term follow-up. Complication rates were acceptable, and subsequent excision of the nipple–areola complex was rarely required.
Liver regeneration following experimental major hepatectomy with choledochojejunostomy
Authors: Takagi T , Yokoyama Y , Kokuryo T , Yamaguchi J , Nagino M
Published: August 2015

Background

Surgical treatment for perihilar cholangiocarcinoma frequently involves hepatectomy and extrahepatic bile duct resection with a choledochojejunostomy (CJ). Cholangitis owing to bilioenteric anastomosis is a common complication. The impact of CJ or regurgitating cholangitis on the liver regeneration process after major hepatectomy is unknown.

Methods

Rats underwent 70 per cent hepatectomy (Hx group) or hepatectomy with CJ (Hx + CJ group). The intrahepatic inflammatory response, hepatic regeneration rate, and expression of regeneration-associated genes in the liver and blood were compared between these two groups.

Results

Levels of hepatobiliary markers in the blood were significantly higher 4 and 7 days after operation in the Hx + CJ group than the Hx group. Intrahepatic expression of inflammation-associated genes, such as interleukin 6 and tumour necrosis factor α, was also significantly higher in the Hx + CJ group on days 4 and 7. A progressive periportal inflammatory response was identified in the Hx + CJ group by histological examination. The hepatic regeneration rate was significantly lower in the Hx + CJ group than in the Hx group on day 2 (mean(s.d.) 14·2(6·3) versus 21·4(2·6) per cent; P = 0·013) and day 4 (32·4(5·3) versus 41·3(4·4) per cent; P = 0·004). Gene expression levels of hepatic regeneration-promoting factors such as hepatocyte growth factor were significantly lower in the Hx + CJ group than the Hx group on day 1.

Conclusion

CJ perturbs early liver regeneration after hepatectomy. An excessive inflammatory response in the liver and suppression of liver regeneration-associated factors may play a role. Surgical relevancePatients with perihilar cholangiocarcinoma may need major hepatectomy with extrahepatic bile duct resection and choledochojejunostomy. This carries a substantial risk of postoperative complications including liver failure.A rat model of partial hepatectomy with choledochojejunostomy was established. The molecular mechanisms underlying liver regeneration, and perturbation of this process by duodenobiliary reflux via the choledochojejunostomy, are described.The results give insight into the pathophysiological events following major hepatectomy with extrahepatic bile duct resection and choledochojejunostomy. This may help to develop a treatment strategy to reduce postoperative liver failure.
Enhanced Dissolution Rate of Dronedarone Hydrochloride via Preparation of Solid Dispersion using Vinylpyrrolidone‐Vinyl Acetate Copolymer (Kollidone® VA 64)
Authors: Jung Hyuck Jun , Han Sang Duk , Kang Myung Joo
Published: August 2015

Solid dispersion (SD) systems have been widely used to increase the dissolution rate and oral absorption of poorly water‐soluble compounds. In order to enhance the dissolution rate of dronedarone hydrochloride (DRN), a recent antiarrhythmic agent, SDs of DRN were formulated using conventional solvent evaporation method with amorphous polymers including hydroxypropyl methyl cellulose (HPMC), poly(vinyl pyrrolidone) (PVP), and vinylpyrrolidone‐vinyl acetate copolymer (VA64). The prepared SDs were characterized in terms of drug crystallinity, morphology, and in vitro dissolution profile in aqueous medium. The physical characterization using differential scanning calorimetry and X‐ray powder diffraction revealed that the active compound was molecularly dispersed in all polymeric carriers tested, in a stable amorphous form in drug to polymer ratios ranging from 1:0.5 to 1:2. The dissolution rates of DRN in all SDs were much higher than those from the corresponding physical mixture and drug powder alone. In particular, the greatest dissolution enhancement was obtained from the VA64‐based SD in a drug to polymer weight ratio of 1:1, achieving almost complete drug release after 120 min at pH 1.2. Thus, VA64‐based SD with higher drug dissolution rate along with a simple preparation process is suggested as an alternative for the oral formulation of the benzofuran derivative.
Facile Synthesis of Hexagonal NiCo2O4 Nanoplates as High‐Performance Anode Material for Li‐Ion Batteries
Authors: Chaudhari Sudeshna , Bhattacharjya Dhrubajyoti , Yu Jong‐Sung
Published: August 2015

Ternary spinal NiCo2O4
nanostructure holds great promise as high‐performance anode material for next generation Li‐ion batteries because of its higher electrical conductivity and electrochemical activity. In this work, two‐dimensional hexagonal NiCo2O4
nanoplates are synthesized by a simple and cost‐effective template‐free method through co‐precipitation decomposition route using sodium hydroxide as the precipitant followed by annealing in air at 400 °C for 2 h. Various characterization methods prove that hexagonal NiCo2O4
nanoplates are successfully synthesized by this process and have high amount of mesopores on its surface. The electrochemical study of these hexagonal NiCo2O4
nanoplates as Li‐ion battery anode shows that the highly mesoporous nanoplate morphology plays an important role in cycling stability and rate capability. As a result, the hexagonal NiCo2O4
exhibits a high reversible charge capacity of 918 mAh/g at a current density of 60 mA/g (0.06 C) with excellent capacity retention of 92% up to 50 charge–discharge cycles.
Efficacy and safety of botulinum toxin type A for treatment of Frey's syndrome: evidence from 22 published articles
Authors: Xie Shang , Wang Kan , Xu Tao , Guo Xue‐Sheng , Shan Xiao‐Feng , Cai Zhi‐Gang
Published: August 2015

Frey's syndrome (FS) is an unavoidable sequela following the surgery of the parotid gland. Although several treatment methods are available, their efficacy is short term or accompanied by unacceptable complications. In the past two decades, botulinum toxin type A (BTXA) has been widely used to treat FS. Although several systematic reviews have been reported recently, they were conflicting and with obvious deficiencies. Thus, we performed an objectively systematic review to determine whether BTXA is an effective and safe treatment for FS. A literature retrieval covering PubMed, Web of Science, Ovid, Embase and Cochrane library was performed on 16 January, 2015. Proportion meta‐analysis and corresponding 95% confidence interval (CI) were performed to evaluate the efficacy and safety of BXTA in treatment of FS. A total of 499 records were retrieved and 22 articles with 23 studies were included after scrutiny by two independent authors. Statistical analyses regarding the effective rate, incidence of complications were used to estimate the efficacy and safety of BTXA. Our results suggested that the effective rate of BTXA for treatment of FS is 98.5% (95% CI = 0.971–0.994) and the incidence of complication is 3.6% (95% CI = 0.017–0.061). In conclusion, our study supports that BTXA produces meaningful benefits on the treatment of patients with FS. However, owing to lack of strong evidence, future studies with well‐designed inclusion criteria and multicenter randomized controlled trials are needed to give more credible evidence, if possible.
Advances in molecular‐based personalized non‐small‐cell lung cancer therapy: targeting epidermal growth factor receptor and mechanisms of resistance
Authors: Jotte Robert M. , Spigel David R.
Published: August 2015

Molecularly targeted therapies, directed against the features of a given tumor, have allowed for a personalized approach to the treatment of advanced non‐small‐cell lung cancer (NSCLC). The reversible epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors (TKIs) gefitinib and erlotinib had undergone turbulent clinical development until it was discovered that these agents have preferential activity in patients with NSCLC harboring activating EGFR mutations. Since then, a number of phase 3 clinical trials have collectively shown that EGFR‐TKI monotherapy is more effective than combination chemotherapy as first‐line therapy for EGFR mutation‐positive advanced NSCLC. The next generation of EGFR‐directed agents for EGFR mutation‐positive advanced NSCLC is irreversible TKIs against EGFR and other ErbB family members, including afatinib, which was recently approved, and dacomitinib, which is currently being tested in phase 3 trials. As research efforts continue to explore the various proposed mechanisms of acquired resistance to EGFR‐TKI therapy, agents that target signaling pathways downstream of EGFR are being studied in combination with EGFR TKIs in molecularly selected advanced NSCLC. Overall, the results of numerous ongoing phase 3 trials involving the EGFR TKIs will be instrumental in determining whether further gains in personalized therapy for advanced NSCLC are attainable with newer agents and combinations. This article reviews key clinical trial data for personalized NSCLC therapy with agents that target the EGFR and related pathways, specifically based on molecular characteristics of individual tumors, and mechanisms of resistance.
Carbohydrate antigen 19‐9 is a useful prognostic marker in esophagogastric junction adenocarcinoma
Authors: Tokunaga Ryuma , Imamura Yu , Nakamura Kenichi , Uchihara Tomoyuki , Ishimoto Takatsugu , Nakagawa Shigeki , Iwatsuki Masaaki , Baba Yoshifumi , Sakamoto Yasuo , Miyamoto Yuji , Yoshida Naoya , Oyama Shinichiro , Shono Takashi , Naoe Hideaki , Saeki Hiroshi , Oki Eiji , Watanabe Masayuki , Sasaki Yutaka , Maehara Yoshihiko , Baba Hideo
Published: August 2015

The incidence rate of esophagogastric junction (EGJ) adenocarcinoma has been rapidly increasing worldwide. Carcinoembryonic antigen (CEA) and carbohydrate antigen 19‐9 (CA19‐9) are major serum tumor markers in gastrointestinal cancers. However, the role of these markers in EGJ adenocarcinoma has not been thoroughly investigated. A total of 211 patients with EGJ adenocarcinoma who underwent surgery or endoscopic submucosal dissection at two academic institutions, Kumamoto University Hospital or Kyushu University Hospital between January 1996 and March 2014, were eligible for this study. Serum CEA and CA19‐9 were examined within 1 month before resection. The cut‐off values for CEA and CA19‐9 were set at 5.0 ng/mL and 37 U/mL, respectively. The clinicopathological features and prognostic roles of the markers were examined using univariate and multivariate analyses. The positive ratios for preoperative CEA (>5.0 ng/mL) and CA19‐9 (>37 U/mL) were 20.3% and 12.9%, respectively. The positive ratio of CEA and CA19‐9 was significantly higher in patients with tumors invading muscular or deeper layers (P = 0.002 and <0.001, respectively). Cox proportional hazards model revealed that CA19‐9 positivity, but not CEA positivity, was an independent prognostic factor in patients with EGJ adenocarcinoma for cancer‐specific survival (multivariate hazard ratio [HR] = 3.89, 95% confidence interval [CI] 1.41–10.33; P = 0.010) and overall survival (multivariate HR = 2.43, 95% CI 1.03–5.35; P = 0.043). Preoperative serum CA19‐9 is a useful prognostic marker in patients with EGJ adenocarcinoma.
Computed modeling of alternating electric fields therapy for recurrent glioblastoma
Authors: Lok Edwin , Hua Van , Wong Eric T.
Published: August 2015

Tumor treating fields (TTFields) are alternating electric fields frequency tuned to 200 kHz for the treatment of recurrent glioblastoma. We report a patient treated with TTFields and determined the distribution of TTFields intracranially by computerized simulation using co‐registered postgadolinium T1‐weighted, T2, and MP RAGE images together with pre‐specified conductivity and relative permittivity values for various cerebral structures. The distribution of the electric fields within the brain is inhomogeneous. Higher field intensities were aggregated near the ventricles, particularly at the frontal and occipital horns. The recurred tumor was found distant from the primary glioblastoma and it was located at a site of relatively lower electric field intensity. Future improvement in TTFields treatment may need to take into account the inhomogeneity of the electric field distribution within the brain.
‘All Over Now?’ The Ongoing Relational Consequences of Domestic Abuse through Children's Contact Arrangements
Authors: Morrison Fiona
Published: August 2015

The issue of child contact and domestic abuse has gained significant attention in recent years. Research highlights that domestic abuse may not end at the point of separation and the presence of children has been found to be a risk factor for continued abuse. This has raised questions about whether contact in the context of domestic abuse is safe for children and for women. This article presents findings from a qualitative study with 18 children aged eight to 14 years and 16 mothers who had experienced domestic abuse in Scotland. Participants were recruited from domestic abuse support services in both the voluntary and statutory sectors. The research found evidence of the continued abuse of women and children following parental separation that was linked to contact arrangements. Children's contact with their non‐resident fathers often took place amidst an absence of parental communication and cooperation, which was traced to domestic abuse. This left children responsible for navigating the complex and charged dynamic of their parents' relationship. Children reported this negatively, especially for their relationships with their parents. The article, therefore, highlights the importance of considering the impact of the on‐going relational consequences of domestic abuse when considering children's contact arrangements.

‘The presence of children has been found to be a risk factor for continued abuse’

Key Practitioner Messages

Domestic abuse may continue following parental separation, with children's contact becoming a central focus for continued abuse.

Low levels of parental communication and cooperation following separation may be traced to domestic abuse.

Poor parental relations negatively affect child contact.

‘Domestic abuse may continue following parental separation, with children's contact becoming a central focus for continued abuse’
Effects of perceptual and conceptual similarities on consumers' evaluations of copycat brand names
Authors: Qin Yao , Wen Na , Dou Wenyu
Published: August 2015

Copycats often choose brand names that mimic perceptual, conceptual, or both elements of leading brand names. Yet little is known about how perceptual and conceptual similarities of a copycat interact to affect consumers' evaluations, especially in logographic language systems (e.g., Chinese). Three laboratory experiments demonstrate that perceptual similarity alone leads to negative evaluations of copycat brand names; this negative effect, however, can be mitigated when conceptual similarity is added. The underlying mechanism for this effect can be traced to consumers' persuasion knowledge. Perceptual (vs. conceptual) similarity activates consumers' persuasion knowledge about the insincere motives of the copycat brand, which in turn shapes their brand evaluations. However, this effect can become less prominent when conceptual similarity is added because it alleviates use of persuasion knowledge, or when a consumer is in a happy mood because it neutralizes persuasion knowledge. These findings shed light on how different types of copycat strategies interact to affect copycat brand name evaluations and offer important implications for marketing practice. Copyright © 2015 John Wiley & Sons, Ltd.
A Rhizobium radiobacter Histidine Kinase Can Employ Both Boolean AND and OR Logic Gates to Initiate Pathogenesis
Authors: Fang Fang , Lin Yi‐Han , Pierce B. Daniel , Lynn David G.
Published: August 2015

The molecular logic gates that regulate gene circuits are necessarily intricate and highly regulated, particularly in the critical commitments necessary for pathogenesis. We now report simple AND and OR logic gates to be accessible within a single protein receptor. Pathogenesis by the bacterium Rhizobium radiobacter is mediated by a single histidine kinase, VirA, which processes multiple small molecule host signals (phenol and sugar). Mutagenesis analyses converged on a single signal integration node, and finer functional analyses revealed that a single residue could switch VirA from a functional AND logic gate to an OR gate where each of two signals activate independently. Host range preferences among natural strains of R. radiobacter correlate with these gate logic strategies. Although the precise mechanism for the signal integration node requires further analyses, long‐range signal transmission through this histidine kinase can now be exploited for synthe‐ tic signaling circuits.
Aberrant right retroesophageal subclavian artery causing esophageal compression
Authors: Reynolds Ian , McGarry James , Mullett Hannan
Published: August 2015

Key Clinical Message

Dysphagia lusoria is present in 0.2–2.5% of the population representing the most common anomaly of the aortic arch (De Araújo et al., 2015, Int. J. Surg. Case Rep., 7, 32). It usually presents in infants, but can present at any age. Symptoms include cough, dysphagia, thoracic pain, and pulmonary infection. Barium contrast studies, CT, and MR angiography are useful studies for evaluating the condition. Dietary modification and PPI therapy are the first‐line treatments with surgical intervention reserved for those with ongoing symptoms (Janssen et al., 2000, Am. J. Gastroenterol., 95, 1411).
Rechargeable Zn/PEDOT Battery with an Imidazolium‐Based Ionic Liquid as the Electrolyte
Authors: Simons Tristan J. , Salsamendi Maitane , Howlett Patrick C. , Forsyth Maria , MacFarlane Douglas R. , Pozo‐Gonzalo Cristina
Published: August 2015

A non‐aqueous secondary battery has been constructed by using Zn metal as the anode and chemically synthesised PEDOT as the cathode, with a 1‐ethyl‐3‐methylimidazolium dicyanamide ionic liquid as the electrolyte, which avoids dendritic growth processes on the Zn surface upon charge/discharge cycling. The novel Zn/PEDOT rechargeable cell shows high efficiency and cycling ability, performing over 320 cycles with no indication of short circuit. Both the Zn and PEDOT surfaces showed minimal signs of degradation, suggesting that a Zn/PEDOT electrochemical device would be capable of extended cycle life under numerous charge/discharge cycles.
Theory of Microwell Arrays Performing as Generators–Collectors Based on a Single Bipolar Plane Electrode
Authors: Oleinick Alexander , Yan Jiawei , Mao Bingwei , Svir Irina , Amatore Christian
Published: August 2015

Electroanalytical arrays of microwells with increased sensitivity and virtual immunity to interferents have been previously reported by us. Such arrays were designed to be operated in a classical generator–collector mode but exhibited also similar properties when their common planar collector was left floating. This evidenced that the unbiased collector acted as a bipolar electrode. In this work, a theory is elaborated to investigate in great detail the generality of this phenomenon and its limits. This establishes that if the analyte pertains to a redox couple with relatively fast electron rate constants, the bipolar collector results to be almost as efficient as when biased, thus suppressing the need for a bi‐potentiostat with obvious gain for analytical applications. Conversely, if the analyte rate constant of electron transfer is small, efficient operation in a bipolar mode remains feasible but requires a drastic decrease of the microwell density in the array.
Multiphase LiNi0.33Mn0.54Co0.13O2 Cathode Material with High Capacity Retention for Li‐Ion Batteries
Authors: Nayak Prasant Kumar , Grinblat Judith , Levi Mikhael , Haik Ortal , Levi Elena , Kim Sangryun , Choi Jang Wook , Aurbach Doron
Published: August 2015

An integrated layered‐spinel LiNi0.33Mn0.54Co0.13O2 material was synthesized through a self‐combustion reaction (SCR), characterized by using X‐ray diffraction, scanning electron microscopy, transmission electron microscopy (TEM), and Raman spectroscopy. It was studied as a cathode material for Li‐ion batteries and its electrochemical performance was compared with that of the layered cathode material LiNi0.33Mn0.33Co0.33O2 when operated over a wide potential window. The Rietveld analysis of LiNi0.33Mn0.54Co0.13O2 indicated the presence of monoclinic Li[Li1/3Mn2/3]O2 (31 %) and rhombohedral (LiNixMnyCozO2) (62 %) phases as the major components, and the spinel (LiNi0.5Mn1.5O4) (7 %) as a minor component, which is supported by TEM and electron diffraction analyses. A discharge specific capacity of about 170 mAh g−1 is obtained in the potential range of 2.3–4.9 V versus Li at low rate (C/10) with excellent capacity retention upon cycling. On the other hand, LiNi0.33Mn0.33Co0.33O2 (NMC111) synthesized through SCR exhibits an initial discharge capacity of about 208 mAh g−1 in the potential range of 2.3–4.9 V, which decreases to a value of 130 mAh g−1 after only 50 cycles. In turn, the multiphase structure of LiNi0.33Mn0.54Co0.13O2 seems to stabilize the behavior of this cathode material, even when polarized to high potentials. LiNi0.33Mn0.54Co0.13O2 shows superior retention of the average discharge voltage upon cycling, as compared to that of LiNi0.33Mn0.33Co0.33O2 when cycled over a wide potential range. Overall, LiNi0.33Mn0.54Co0.13O2 can be considered as a promising low‐cobalt‐content cathode material for Li‐ion batteries.
Reactivity of a Nickel(II) Bis(amidate) Complex withmeta‐Chloroperbenzoic Acid: Formation of a Potent Oxidizing Species
Authors: Corona Teresa , Pfaff Florian F. , Acuña‐Parés Ferran , Draksharapu Apparao , Whiteoak Christopher J. , Martin‐Diaconescu Vlad , Lloret‐Fillol Julio , Browne Wesley R. , Ray Kallol , Company Anna
Published: August 2015

Herein, we report the formation of a highly reactive nickel–oxygen species that has been trapped following reaction of a NiIIprecursor bearing a macrocyclic bis(amidate) ligand withmeta‐chloroperbenzoic acid (HmCPBA). This compound is only detectable at temperatures below 250 K and is much more reactive toward organic substrates (i.e., CH bonds, CC bonds, and sulfides) than previously reported well‐defined nickel–oxygen species. Remarkably, this species is formed by heterolytic OO bond cleavage of a Ni–HmCPBA precursor, which is concluded from experimental and computational data. On the basis of spectroscopy and DFT calculations, this reactive species is proposed to be a NiIII–oxyl compound.
Drug Oxidation by Cytochrome P450BM3: Metabolite Synthesis and Discovering New P450 Reaction Types
Authors: Ren Xinkun , Yorke Jake A. , Taylor Emily , Zhang Ting , Zhou Weihong , Wong Luet Lok
Published: August 2015

There is intense interest in late‐stage catalytic CH bond functionalization as an integral part of synthesis. Effective catalysts must have a broad substrate range and tolerate diverse functional groups. Drug molecules provide a good test of these attributes of a catalyst. A library of P450BM3 mutants developed from four base mutants with high activity for hydrocarbon oxidation produced human metabolites of a panel of drugs that included neutral (chlorzoxazone, testosterone), cationic (amitriptyline, lidocaine) and anionic (diclofenac, naproxen) compounds. No single mutant was active for all the tested drugs but multiple variants in the library showed high activity with each compound. The high conversions enabled full product characterization that led to the discovery of the new P450 reaction type of oxidative decarboxylation of an α‐hydroxy carboxylic acid and the formation a protected imine from an amine, offering a novel route to α‐functionalization of amines. The substrate range and varied product profiles suggest that this library of enzymes is a good basis for developing late‐stage CH activation catalysts.
Modulation of a Molecular π‐Electron System in a Purely Organic Conductor that Shows Hydrogen‐Bond‐Dynamics‐Based Switching of Conductivity and Magnetism
Authors: Ueda Akira , Hatakeyama Akari , Enomoto Masaya , Kumai Reiji , Murakami Youichi , Mori Hatsumi
Published: August 2015

New important aspects of the hydrogen‐bond (H‐bond)‐dynamics‐based switching of electrical conductivity and magnetism in an H‐bonded, purely organic conductor crystal have been discovered by modulating its tetrathiafulvalene (TTF)‐based molecular π‐electron system by means of partial sulfur/selenium substitution. The prepared selenium analogue also showed a similar type of phase transition, induced by H‐bonded deuterium transfer followed by electron transfer between the H‐bonded TTF skeletons, and the resulting switching of the physical properties; however, subtle but critical differences due to sulfur/selenium substitution were detected in the electronic structure, phase transition nature, and switching function. A molecular‐level discussion based on the crystal structures shows that this chemical modification of the TTF skeleton influences not only its own π‐electronic structure and π–π interactions within the conducting layer, but also the H‐bond dynamics between the TTF π skeletons in the neighboring layers, which enables modulation of the interplay between the H‐bond and π electrons to cause such differences.
A Designed TiO2/Carbon Nanocomposite as a High‐Efficiency Lithium‐Ion Battery Anode and Photocatalyst
Authors: Peng Liang , Zhang Huijuan , Bai Yuanjuan , Feng Yangyang , Wang Yu
Published: August 2015

Herein, a peapod‐like TiO2/carbon nanocomposite has successfully been synthesized by a rational method for the first time. The novel nanostructure exhibits a distinct feature of TiO2 nanoparticles encapsulated inside and the carbon fiber coating outside. In the synthetic process, H2Ti3O7 nanotubes serve as precursors and templates, and glucose molecules act as the green carbon source. With the alliciency of hydrogen bonding between H2Ti3O7 and glucose, a thin polymer layer is hydrothermally assembled and subsequently converted into carbon fibers through calcinations under an inert atmosphere. Meanwhile, the precursors of H2Ti3O7 nanotubes are transformed into the TiO2 nanoparticles encapsulated in carbon fibers. The achieved unique nanocomposites can be used as excellent anode materials in lithium‐ion batteries (LIBs) and photocatalytic reagents in the degradation of rhodamine B. Due to the synergistic effect derived from TiO2 nanoparticles and carbon fibers, the obtained peapod‐like TiO2/carbon cannot only deliver a high specific capacity of 160 mAh g−1 over 500 cycles in LIBs, but also perform a much faster photodegradation rate than bare TiO2 and P25. Furthermore, owing to the low cost, environmental friendliness as well as abundant source, this novel TiO2/carbon nanocomposite will have a great potential to be extended to other application fields, such as specific catalysis, gas sensing, and photovoltaics.
ChemInform Abstract: Crystal Structure of Alluaudite‐Type NaMg3(HPO4)2(PO4).
Authors: Ould Saleck Ahmed , Assani Abderrazzak , Saadi Mohamed , Mercier Cyrille , Follet Claudine , El Ammari Lahcen
Published: August 2015

The title compound is obtained under hydrothermal conditions from a mixture of Na4P2O7, MgO, and H3PO4 (85 wt%) in the molar ratio of 1:3:3 (autoclave, 483 K, 4 d).
ChemInform Abstract: Crystal Structure of catena‐Poly[[tetraaquamagnesium]‐μ‐(dihydrogen hypodiphosphato)‐ϰ2O:O′].
Authors: Gjikaj Mimoza , Haase Madeline
Published: August 2015

Single crystals of [Mg(H2P2O6)(H2O)4] n are obtained after several days at 278 K from a mixture of H4P2O6 and MgCO3 at pH 1.5—3.5.
ChemInform Abstract: LaRh3Ga2 — Structure Determination from a Trilling.
Authors: Seidel Stefan , Hoffmann Rolf‐Dieter , Poettgen Rainer
Published: August 2015

LaRh3Ga2 is obtained by arc‐melting of a stoichiometric mixture of the elements and subsequent annealing below the melting point (evacuated quartz tube, 8 h).
ChemInform Abstract: Structures with Stellae Quadrangulae Ir4Ge4: A3Ir4Ge4, (A: Ca, Sr, Eu), Ba2Ir4Ge5, and Ba2MgIr4Ge4.
Authors: Kessens Rainer , Jung Walter
Published: August 2015

The title compounds are prepared from mixtures of the elements (Ta ampules, 1000—1200 °C, 1—8 d) and characterized by single crystal XRD.
ChemInform Abstract: Phase Relations and Crystal Structures in the Ternary Systems Sr‐{Ag, Au}‐{Si, Ge}.
Authors: Zeiringer Isolde , Grytsiv Andriy , Bauer Ernst , Giester Gerald , Rogl Peter
Published: August 2015

The 700 °C isothermal sections of the phase diagrams of the ternary systems Sr—Ag—Ge and Sr—Au—Ge and the 800 °C isothermal sections of Sr—Ag—Si and Sr—Au—Si are determined in the Ge,Si‐rich region for Sr contents up to33.3 at%.
ChemInform Abstract: Iron Carbide Nanoparticles Encapsulated in Mesoporous Fe‐N‐Doped Carbon Nanofibers for Efficient Electrocatalysis.
Authors: Wu Zhen‐Yu , Xu Xing‐Xing , Hu Bi‐Cheng , Liang Hai‐Wei , Lin Yue , Chen Li‐Feng , Yu Shu‐Hong
Published: August 2015

A new catalyst for the oxygen reduction reaction in fuel cells and metal—air batteries is prepared from aqueous solutions of carbonaceous nanofibers, pyrrole, and FeCl3 (room temperature, 4 h, followed by pyrolysis under flowing N2).
ChemInform Abstract: Ba7(BO3)3GeO4X (X: Cl, Br): Borogermanate Halides with Rigid GeO4 Tetrahedra and Flexible XBa6 Octahedra.
Authors: Wen Ming , Lian Zhipeng , Wu Hongping , Su Xin , Yan Qingfeng , Lu Juanjuan , Yang Zhihua , Pan Shilie
Published: August 2015

The title compounds are synthesized by solid state reactions of stoichiometric mixtures of BaCO3, BaCl2 or BaBr2, GeO2, and B2O3 (alumina crucibles, 600 °C for 14 h and 900—950 °C for 4 d).
ChemInform Abstract: AuNi3Si6 and Au2Ni4Si7: Two New Structure Types Related to the CaF2‐Type Structure.
Authors: Stacher Matthias , Effenberger Herta S. , Ipser Herbert , Richter Klaus W.
Published: August 2015

The new ternary compounds AuNi3Si6 (I) and Au2Ni4Si7 (II) are prepared by arc melting of stoichiometric amounts of the elements and subsequent annealing (evacuated quartz tube, 500 °C, 14 d; quenching).
ChemInform Abstract: Highly Modular Dipeptide‐Like Organocatalysts for Direct Asymmetric Aldol Reactions in Brine.
Authors: Hu Xiao‐Mu , Zhang Dong‐Xu , Zhang Sheng‐Yong , Wang Ping‐An
Published: August 2015

A series of dipeptide‐like organocatalysts are easily synthesized from commercially available materials in multi‐gram scale and applied in asymmetric Aldol reactions.
ChemInform Abstract: Organocatalytic Aldol Addition Reaction of Cyclic Hemiacetals to Aldehydes.
Authors: Wang Jianqiang , Qian Pengfei , Hu Yanwei , Yang Jiyang , Jiang Jing , Chen Shaohua , Zhang Yinan , Zhang Shilei
Published: August 2015

The L‐proline catalyzed aldol reaction of cyclic hemiacetals to aromatic aldehydes followed by reduction with Et3SiH provides secondary alcohols with high enantioselectivities and good to moderate diastereoselectivities.
ChemInform Abstract: Highly Enantioselective SPINOL‐Derived Phosphoric Acid Catalyzed Transfer Hydrogenation of Diverse C=N‐Containing Heterocycles.
Authors: Zhang Yiliang , Zhao Rong , Bao Robert Li‐Yuan , Shi Lei
Published: August 2015

Hydrogenation of C=N‐containing heterocycles is carried out by using 1,1′‐spirobiindane‐7,7′‐diol‐derived chiral phosphoric acids as the catalyst.
ChemInform Abstract: Cu(I)/TF‐BiphamPhos‐Catalyzed Asymmetric Michael Addition of Cyclic Ketimino Esters to Alkylidene Malonates.
Authors: Xue Zhi‐Yong , Song Zhi‐Min , Wang Chun‐Jiang
Published: August 2015

An efficient method for the construction of β‐branched α‐amino acids containing adjacent quaternary and tertiary stereogenic centers with excellent diastereo‐ and enantioselectivities is developed.
ChemInform Abstract: Copper‐Triggered Three‐Component Reaction of CF3CHN2, Nitriles, and Aldehydes: Highly Diastereoselective Synthesis of CF3‐Substituted Oxazolines and Vicinal Amino Alcohols.
Authors: Cai Ai‐Jie , Zheng Yan , Ma Jun‐An
Published: August 2015

A novel, three‐component C—C, C—N and C—O bond forming reaction is described.
ChemInform Abstract: One‐Pot Synthesis of N‐Aryl‐nicotinamides and Diarylamines Based on a Tunable Smiles Rearrangement.
Authors: Liu Shihui , Zhu Shaofan , Wu Ying , Gao Jiayu , Qian Pengfei , Hu Yanwei , Shi Linsen , Chen Shaohua , Zhang Shilei , Zhang Yinan
Published: August 2015

Smiles rearrangement of amides (I) provides N‐aryl‐nicotinamides whereas N‐phenyl substituted substrates (V) directly give diarylamines.
ChemInform Abstract: Asymmetric Synthesis of Substituted anti‐β‐Fluorophenylalanines.
Authors: Davies Stephen G. , Fletcher Ai M. , Frost Aileen B. , Roberts Paul M. , Thomson James E.
Published: August 2015

The most concise synthesis reported to date of five enantiopure anti‐β‐fluorophenylalanines is described.
ChemInform Abstract: HOTf‐Catalyzed Intermolecular Hydroamination Reactions of Alkenes and Alkynes with Anilines.
Authors: Xu Xuefeng , Zhang Xu , Wang Zhiqiang , Kong Manman
Published: August 2015

The introduced strategy is found to be efficient in building complex structures from simple starting materials in an environmentally benign fashion.
ChemInform Abstract: Direct Catalytic Asymmetric Aldol Reaction of an α‐Azido Amide.
Authors: Weidner Karin , Sun Zhongdong , Kumagai Naoya , Shibasaki Masakatsu
Published: August 2015

The asymmetric aldol reaction of α‐aza‐indolinylamide (I) with aldehydes is studied in the presence of mesitylcopper as catalyst.
ChemInform Abstract: Phospholane‐Catalyzed Wittig Reaction.
Authors: Werner Thomas , Hoffmann Marcel , Deshmukh Sunetra
Published: August 2015

Isophosphindoline P‐oxide (PIO) is a suitable and potentially tunable catalyst for the Wittig reaction of aldehydes with activated organohalides.
ChemInform Abstract: Stereoselective Synthesis of 1,4‐Diols by a Tandem Allylboration—Allenylboration Sequence.
Authors: Zhao Tony S. N. , Zhao Jian , Szabo Kalman J.
Published: August 2015

Bisborodienes are transformed with various mono‐ and dialdehydes to form 1,4‐diols with three to four stereogenic centers.
ChemInform Abstract: Myrtanyl‐Prolinamide: A New Chiral Organocatalyst for Stereoselective Aldol Reactions.
Authors: Kumar Togapur Pavan , Shekhar Rapelli Chandra , Sunder Kondepudi Sugnana , Vadaparthi Rajesh
Published: August 2015

Newly synthesized myrtanyl‐prolinamide is used for the stereoselective organocatalytic direct aldol reaction of various aryl aldehydes with ketones.
ChemInform Abstract: Chiral Surfactant‐Type Catalyst: Enantioselective Reduction of Long‐Chain Aliphatic Ketoesters in Water.
Authors: Lin Zechao , Li Jiahong , Huang Qingfei , Huang Qiuya , Wang Qiwei , Tang Lei , Gong Deying , Yang Jun , Zhu Jin , Deng Jingen
Published: August 2015

A rhodium complex with an amphiphilic, chiral surfactant‐type ligand is applied to the asymmetric transfer hydrogenation of long‐chained aliphatic ketoesters.
ChemInform Abstract: 2‐Oxopyridine‐1‐carboxylates, Highly Reactive Carbamoylating Agents of β‐Hydroxy α‐Aminoacids.
Authors: Petracca Rita , Bertozzi Fabio , Ponzano Stefano , Bandiera Tiziano
Published: August 2015

Di‐2‐pyridyl carbonate (I) reacts with various alcohols to form mixtures of 2‐pyridyl carbonates (III) or (VIII) and 2‐oxopyridine‐1‐carboxylates (IV) and (IX).
ChemInform Abstract: Silver(I)‐Catalyzed Tandem Approach to β‐Oxo Amides.
Authors: Vandavasi Jaya Kishore , Hsiao Cheng‐Tien , Hu Wan‐Ping , Boominathan Siva Senthil Kumar , Wang Jeh‐Jeng
Published: August 2015

The efficient conversion of aryl and alkyl β‐keto esters to N‐aryl and N‐alkyl amides is developed using AgOTf as catalyst.
ChemInform Abstract: Highly Efficient Ruthenium‐Catalyzed N‐Formylation of Amines with H2 and CO2.
Authors: Zhang Lei , Han Zhaobin , Zhao Xiaoyu , Wang Zheng , Ding Kuiling
Published: August 2015

A highly efficient conversion of primary and secondary aliphatic amines to the corresponding formamides is achieved in excellent yields using an equimolar mixture of CO2 and H2 in the presence of a ruthenium pincer‐type complex as catalyst.
ChemInform Abstract: Synthesis of Dichlorophenyl‐, Cyanophenyl‐ and Quinolinyl‐Substituted α‐Ethoxyacetic Acids and Derivatives, via α‐Hydroxyarylacetic Acids.
Authors: Gutteridge Clare E. , Curtis Sean M. , Major Joshua W. , Nin Daniel A. , Bhattacharjee Apurba K. , Nichols Daniel A. , Gerena Lucia
Published: August 2015

A series of new α‐ethoxy‐α‐phenylacetamides and α‐ethoxy‐α‐quinolinylacetamides is prepared from anthranilic acid in a simple and economical path.
ChemInform Abstract: Synthesis of Enantiopure 1,5‐Enynes and 1,5‐Diynes with Propargylic Quaternary Centers.
Authors: Perez Ignacio , Yuste Francisco , Sanchez‐Obregon Ruben , Toscano Ruben A. , Aleman Jose , Marzo Leyre , Martin Castro Ana M. , Alonso Ines , Garcia Ruano Jose Luis
Published: August 2015

Diastereoselective quaternization of ortho‐sulfinylbenzyl‐methylpropargylic carbanions is carried out with various allylic, propargylic, and benzylic halides.
ChemInform Abstract: N‐Heterocyclic Carbene‐Catalyzed Pentafluorophenylation of Aldehydes.
Authors: Du Guang‐Fen , Xing Fen , Gu Cheng‐Zhi , Dai Bin , He Lin
Published: August 2015

Fluorinated products are obtained by a simple and mild carbene‐catalyzed pentafluorophenylation (III) and dual tetrafluorophenylation (V) of aldehydes (I).
ChemInform Abstract: Practical Olefin Hydroamination with Nitroarenes.
Authors: Baran Phil S. , et al.
Published: August 2015

An operationally simple radical hydroamination of olefins with nitro(hetero)arenes is presented, giving access even to hindered amines.
ChemInform Abstract: Direct Catalytic Asymmetric Mannich‐Type Reaction of Benzyl Isocyanide: Stereoselective Synthesis of 1,2‐Diarylethylenediamines.
Authors: Tamura Keiji , Kumagai Naoya , Shibasaki Masakatsu
Published: August 2015

An efficient catalytic system is developed for the Mannich‐type reaction of imines (I) with benzyl isocyanide.
ChemInform Abstract: BF3‐Functionalized Silica‐Coated Magnetic Nanoparticles as a Novel Heterogeneous Solid Acid for Synthesis of Formazan Derivatives via a Green Protocol.
Authors: Bamoniri Abdolhamid , Moshtael‐Arani Naimeh
Published: August 2015

A new type of green heterogeneous solid acid is prepared by the immobilization of BF3·Et2O on the surface of Fe3O4@SiO2 core—shell nanocomposite (Fe3O4@SiO2—BF3).
ChemInform Abstract: Molecular Oxygen Induced Free Radical Oxythiocyanation of Styrenes Leading to α‐Oxothiocyanates.
Authors: Liu Kui , Li Da‐Peng , Zhou Shao‐Fang , Pan Xiang‐Qiang , Shoberu Adedamola , Zou Jian‐Ping
Published: August 2015

A green method for oxythiocyanation of styrenes with ammonium thiocyanate is developed.
ChemInform Abstract: Highly Efficient and Regioselective Thiocyanation of Aromatic Amines, Anisols and Activated Phenols with H2O2/NH4SCN Catalyzed by Nanomagnetic Fe3O4.
Authors: Khalili Dariush
Published: August 2015

A new method for the oxidative thiocyanation of aromatic amines, anisols and activated phenols is developed using magnetic nanoparticles Fe3O4 as a catalyst and H2O2 as a green oxidant.
ChemInform Abstract: Copper‐Catalyzed C(sp2)—C(sp) Sonogashira‐Type Cross‐Coupling Reactions Accelerated by Polycyclic Aromatic Hydrocarbons.
Authors: Xu Wei , Yu Bo , Sun Huaming , Zhang Guofang , Zhang Weiqiang , Gao Ziwei
Published: August 2015

Copper‐catalyzed Sonogashira‐type reactions are dramatically accelerated by addition of catalytic amounts of pyrene additive.
ChemInform Abstract: Synthesis of Functionalized Alkylidene Indanes and Indanones Through Tandem Phosphine—Palladium Catalysis.
Authors: Fan Yi Chiao , Kwon Ohyun
Published: August 2015

The presented one‐pot tandem Michael—Heck‐methodology tolerates various substituents and provides the products with high yields as a mixture of E/Z isomers or as Z isomers only.
ChemInform Abstract: Copper(I)‐Catalyzed Domino Coupling and Cyclization Reaction: A Mild, Expedient Route for the Synthesis of Indene and Dihydronaphthalene Derivatives.
Authors: Kumaraswamy Gullapalli , Balakishan Guniganti
Published: August 2015

Treatment of aromatic terminal acetylenes with diazoesters in the presence of Huenig base and CuI as the catalyst results in the formation of indene and dihydronaphthalene derivatives.
ChemInform Abstract: A Combined Experimental and Computational Study on the Cycloisomerization of 2‐Ethynylbiaryls Catalyzed by Dicationic Arene Ruthenium Complexes.
Authors: Yamamoto Yoshihiko , Matsui Kazuma , Shibuya Masatoshi
Published: August 2015

The reaction conditions developed for the cycloisomerization of various 2‐ethinylbiaryls to phenanthrenes are also applied in the cycloisomerization of heteroaryl analogues.
ChemInform Abstract: Diastereoselective Synthesis of Six‐Membered Carbocyclic Spirooxindoles via 6π‐Electrocyclization of 3‐Dienylidene‐2‐oxindoles.
Authors: Kim Ko Hoon , Moon Hye Ran , Lee Junseong , Kim Jimin , Kim Jae Nyoung
Published: August 2015

Thermal cyclization of E,E,E‐trienes prepared from isatines and Morita—Baylis—Hillman bromides results in highly diastereoselective 6π‐electrocyclization to form spirocyclic oxindole derivatives (II) and (V).
ChemInform Abstract: Mn(OAc)3‐Mediated Arylation—Lactonization of Alkenoic Acids: Synthesis of γ,γ‐Disubstituted Butyrolactones.
Authors: Gao Yuzhen , Xu Jian , Zhang Pengbo , Fang Hua , Tang Guo , Zhao Yufen
Published: August 2015

A novel approach to γ,γ‐disubstituted butyrolactones is introduced mediated by Mn(OAc)3 which is easily prepared and cheap.
ChemInform Abstract: Synthesis of 3,4‐Disubstituted‐furan‐2(5H)‐one Derivatives by Suzuki—Miyaura Reaction.
Authors: Lei Min , Gan Xianwen , Zhao Kun , Chen Anfeng , Hu Lihong
Published: August 2015

The Suzuki—Miyaura reaction of dibromide (I) with excess benzyltrifluoroborates (II) in the presence of Cs2CO3 leads to 3,4‐symmetric dibenzyl‐furanones (III), whilst the reaction with a stoichiometric amount of benzyltrifluoroborates (II) in the presence of K2CO3 gives rise to 4‐benzyl‐3‐bromofuranones (VI).
ChemInform Abstract: Selenium‐Catalyzed C(sp3)—H Acyloxylation: Application in the Expedient Synthesis of Isobenzofuranones.
Authors: Kraetzschmar Felix , Kassel Martin , Delony Daniel , Breder Alexander
Published: August 2015

Starting from simple 2‐allyl benzoic acid derivatives an intramolecular oxidative acyloxylation is developed which provides a chemoselective access to isobenzofuranone skeletons representing the core structure of phthalide natural products and offer the opportunity for further derivatization.
ChemInform Abstract: Synthesis of Polysubstituted Pyrroles from Activated Alkynes and N‐Propargylamines Through Base‐Catalyzed Cascade Reaction.
Authors: Weng Jianquan , Chen Yong , Yue Binjie , Xu Meng , Jin Hongwei
Published: August 2015

The K3PO4‐catalyzed cascade Michael addition/alkyne carbocyclization of acetylenedicarboxylate or propargylic ester and propargylamines is developed to synthesize tri‐, tetra‐, and fully substituted pyrroles.
ChemInform Abstract: Enantioselective A3 Reactions of Secondary Amines with a Cu(I)/Acid—Thiourea Catalyst Combination.
Authors: Zhao Chenfei , Seidel Daniel
Published: August 2015

A three component reaction of aldehydes, cyclic secondary amines, and terminal alkynes is developed to prepare enantioenriched propargylamines.
ChemInform Abstract: An Efficient Entry to syn‐ and anti‐Selective Isoindolinones via an Organocatalytic Direct Mannich/Lactamization Sequence.
Authors: Bisai Vishnumaya , Unhale Rajshekhar A. , Suneja Arun , Dhanasekaran Sivasankaran , Singh Vinod K.
Published: August 2015

Starting from various methyl 2‐formyl benzoates, hydroxyacetone and aryl amines the scalable title reaction is elaborated providing the products in high yields, with high dia‐ and enantioselectivity.