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https://www.readbyqxmd.com/read/28749543/new-multi-responsive-chromic-soft-materials-dynamic-interconversion-of-short-2-7-dicyanomethylenecarbazole-based-biradicaloid-and-corresponding-cyclophane-tetramer
#1
Maria Carmen Ruiz Delgado, Deliang Wang, Cristina Capel Ferrón, Jie Li, Sergio Gámez-Valenzuela, Rocio Ponce Ortiz, Juan T López Navarrete, Víctor Hernández Jolin, Xiaodi Yang, Miriam Peña Álvarez, Valentín García Baonza, František Hartl, Hongxiang Li
Herein, we report a quinodimethane-type molecule, 2,7-dicyanomethylene-9-(2-ethylhexyl)carbazole (1), one of the shortest π-conjugated biradicaloids reported to be stable in solution at ambient. This carbazole-based quinoidal precursor is able to form a macrocyclic -bonded tetramer (2). The resolved single crystal X-ray structure of tetramer 2 shows that four molecules of 1 are linked together through four long (CN)2C-C(CN)2 bonds (1.631 Å) resulting from coupling of the unpaired electrons in biradicaloid 1...
July 27, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28749497/laterally-functionalized-pillar-5-arene-a-new-building-block-for-covalent-self-assembly
#2
Shuang Fu, Guo An, Hongcheng Sun, Quan Luo, Chunxi Hou, Jiayun Xu, Zeyuan Dong, Junqiu Liu
Laterally functionalized pillar[5]arenes were synthesized for the first time by bromination at the methylene bridge of dimethoxypillar[5]arene. The synthesized molecule was then used as a novel building block by being covalently self-assembled into polymer nanocapsules and 2D polymer films.
July 27, 2017: Chemical Communications: Chem Comm
https://www.readbyqxmd.com/read/28749411/advances-in-testing-techniques-for-digital-microfluidic-biochips
#3
REVIEW
Vineeta Shukla, Fawnizu Azmadi Hussin, Nor Hisham Hamid, Noohul Basheer Zain Ali
With the advancement of digital microfluidics technology, applications such as on-chip DNA analysis, point of care diagnosis and automated drug discovery are common nowadays. The use of Digital Microfluidics Biochips (DMFBs) in disease assessment and recognition of target molecules had become popular during the past few years. The reliability of these DMFBs is crucial when they are used in various medical applications. Errors found in these biochips are mainly due to the defects developed during droplet manipulation, chip degradation and inaccuracies in the bio-assay experiments...
July 27, 2017: Sensors
https://www.readbyqxmd.com/read/28748934/synergy-of-synthesis-computation-and-nmr-reveals-correct-baulamycin-structures
#4
Jingjing Wu, Paula Lorenzo, Siying Zhong, Muhammad Ali, Craig P Butts, Eddie L Myers, Varinder K Aggarwal
Small-molecule, biologically active natural products continue to be our most rewarding source of, and inspiration for, new medicines. Sometimes we happen upon such molecules in minute quantities in unique, difficult-to-reach, and often fleeting environments, perhaps never to be discovered again. In these cases, determining the structure of a molecule-including assigning its relative and absolute configurations-is paramount, enabling one to understand its biological activity. Molecules that comprise stereochemically complex acyclic and conformationally flexible carbon chains make such a task extremely challenging...
July 26, 2017: Nature
https://www.readbyqxmd.com/read/28748726/natural-products-for-human-health-an-historical-overview-of-the-drug-discovery-approaches
#5
S Bernardini, A Tiezzi, V Laghezza Masci, E Ovidi
Natural products (NPs) are secondary metabolites produced and used by organisms for defending or adapting purposes. These molecules were naturally selected during thousands of years to improve the specificity and cover a very wide range of functions, depending on the origin, the habitat and the specific activity carried out in the organism of origin. Due to these intrinsic features, NPs have been used as healing agents since thousands of years and still today continue to be the most important source of new potential therapeutic preparations...
July 27, 2017: Natural Product Research
https://www.readbyqxmd.com/read/28748397/activity-of-the-novel-siderophore-cephalosporin-cefiderocol-against-multidrug-resistant-gram-negative-pathogens
#6
J Dobias, V Dénervaud-Tendon, L Poirel, P Nordmann
The novel siderophore cephalosporin cefiderocol (S-649266) with potent activity against Gram-negative pathogens was recently developed (Shionogi & Co., Ltd.). Here, we evaluated the activity of this new molecule and comparators against a collection of previously characterized Gram-negative isolates using broth microdilution panels. A total of 753 clinical multidrug-resistant Gram-negative isolates collected from hospitals worldwide were tested against cefiderocol and antibiotic comparators (ceftolozane-tazobactam [CT], meropenem [MEM], ceftazidime [CAZ], ceftazidime-avibactam [CZA], colistin [CST], aztreonam [ATM], amikacin [AMK], ciprofloxacin [CIP], cefepime [FEP], and tigecycline [TGC]) for their susceptibility...
July 26, 2017: European Journal of Clinical Microbiology & Infectious Diseases
https://www.readbyqxmd.com/read/28748281/electric-field-induced-spin-switch-of-endohedral-dodecahedrane-heterodimers-h-c20hn-c20hn-m-m-cu-ag-and-au-n-15-18-and-19-a-theoretical-study
#7
Jianhua Hou, Zhixiong Yang, Zhiru Li, Haoyu Chai, Ruiqi Zhao
We designed nine endohedral dodecahedrane heterodimers H@C20Hn-C20Hn@M (M = Cu, Ag, and Au, n = 15, 18, and 19) that may act as single-molecule spin switches, and we predicted theoretically that the ground states of the dimmers shift from low-spin states (S = 0) to the high-spin states (S = 1) under an external electric field applied parallel or perpendicular to the molecular symmetry axes, consisting well with the analyses of Stark effect. Molecular orbitals analyses provide an intuitive insight into the spin crossover behavior...
August 2017: Journal of Molecular Modeling
https://www.readbyqxmd.com/read/28748179/structure-activity-relationships-of-insect-defensins
#8
REVIEW
Johannes Koehbach
Insects make up the largest and most diverse group of organisms on earth with several million species to exist in total. Considering the sheer number of insect species and the vast variety of ways they interact with their environment through chemistry, it is clear that they have significant potential as a source of new lead molecules. They have adapted to a range of ecological habitats and exhibit a symbiotic lifestyle with various microbes such as bacteria and fungi. Accordingly, numerous antimicrobial compounds have been identified including for example defensin peptides...
2017: Frontiers in Chemistry
https://www.readbyqxmd.com/read/28747856/tunable-gas-sensing-gels-by-cooperative-assembly
#9
Abid Hussain, Ana T S Semeano, Susana I C J Palma, Ana S Pina, José Almeida, Bárbara F Medrado, Ana C C S Pádua, Ana L Carvalho, Madalena Dionísio, Rosamaria W C Li, Hugo Gamboa, Rein V Ulijn, Jonas Gruber, Ana C A Roque
The cooperative assembly of biopolymers and small molecules can yield functional materials with precisely tunable properties. Here, the fabrication, characterization, and use of multicomponent hybrid gels as selective gas sensors are reported. The gels are composed of liquid crystal droplets self-assembled in the presence of ionic liquids, which further coassemble with biopolymers to form stable matrices. Each individual component can be varied and acts cooperatively to tune gels' structure and function. The unique molecular environment in hybrid gels is explored for supramolecular recognition of volatile compounds...
July 19, 2017: Advanced Functional Materials
https://www.readbyqxmd.com/read/28747846/strategies-for-the-synthesis-of-higher-acenes
#10
REVIEW
Ruth Dorel, Antonio M Echavarren
The outstanding performance of pentacene-based molecules in molecular electronics, as well as the predicted enhanced semiconducting properties of extended acenes, have stimulated the development of new synthetic methods and functionalization strategies for the preparation of stable and soluble acenes larger than tetracene with the aim of obtaining improved functional materials.
January 3, 2017: European Journal of Organic Chemistry
https://www.readbyqxmd.com/read/28747731/dynamical-sensitivity-control-of-a-single-spin-quantum-sensor
#11
Andrii Lazariev, Silvia Arroyo-Camejo, Ganesh Rahane, Vinaya Kumar Kavatamane, Gopalakrishnan Balasubramanian
The Nitrogen-Vacancy (NV) defect in diamond is a unique quantum system that offers precision sensing of nanoscale physical quantities at room temperature beyond the current state-of-the-art. The benchmark parameters for nanoscale magnetometry applications are sensitivity, spectral resolution, and dynamic range. Under realistic conditions the NV sensors controlled by conventional sensing schemes suffer from limitations of these parameters. Here we experimentally show a new method called dynamical sensitivity control (DYSCO) that boost the benchmark parameters and thus extends the practical applicability of the NV spin for nanoscale sensing...
July 26, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28747725/echinomycin-inhibits-adipogenesis-in-3t3-l1-cells-in-a-hif-independent-manner
#12
Junna Yamaguchi, Tetsuhiro Tanaka, Hisako Saito, Seitaro Nomura, Hiroyuki Aburatani, Hironori Waki, Takashi Kadowaki, Masaomi Nangaku
Obesity is a risk factor for many diseases including diabetes, cancer, cardiovascular disease, and chronic kidney disease. Obesity is characterized by the expansion of white adipose tissue (WAT). Hypertrophy and hyperplasia of adipocytes cause tissue hypoxia followed by inflammation and fibrosis. Its trigger, preadipocyte differentiation into mature adipocytes, is finely regulated by transcription factors, signal molecules, and cofactors. We found that echinomycin, a potent HIF-1 inhibitor, completely inhibited adipogenesis in 3T3-L1 WAT preadipocytes by affecting the early phase of mitotic clonal expansion...
July 26, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28747658/a-single-amino-acid-substitution-confers-b-cell-clonogenic-activity-to-the-hiv-1-matrix-protein-p17
#13
Cinzia Giagulli, Pasqualina D'Ursi, Wangxiao He, Simone Zorzan, Francesca Caccuri, Kristen Varney, Alessandro Orro, Stefania Marsico, Benoît Otjacques, Carlo Laudanna, Luciano Milanesi, Riccardo Dolcetti, Simona Fiorentini, Wuyuan Lu, Arnaldo Caruso
Recent data highlight the presence, in HIV-1-seropositive patients with lymphoma, of p17 variants (vp17s) endowed with B-cell clonogenicity, suggesting a role of vp17s in lymphomagenesis. We investigated the mechanisms responsible for the functional disparity on B cells between a wild-type p17 (refp17) and a vp17 named S75X. Here, we show that a single Arginine (R) to Glycine (G) mutation at position 76 in the refp17 backbone (p17R76G), as in the S75X variant, is per se sufficient to confer a B-cell clonogenic potential to the viral protein and modulate, through activation of the PTEN/PI3K/Akt signaling pathway, different molecules involved in apoptosis inhibition (CASP-9, CASP-7, DFF-45, NPM, YWHAZ, Src, PAX2, MAPK8), cell cycle promotion and cancer progression (CDK1, CDK2, CDK8, CHEK1, CHEK2, GSK-3 beta, NPM, PAK1, PP2C-alpha)...
July 26, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28747178/anaerobic-bacteria-growth-in-the-presence-of-cathelicidin-ll-37-and-selected-ceragenins-delivered-as-magnetic-nanoparticles-cargo
#14
Bonita Durnaś, Ewelina Piktel, Marzena Wątek, Tomasz Wollny, Stanisław Góźdź, Jolanta Smok-Kalwat, Katarzyna Niemirowicz, Paul B Savage, Robert Bucki
BACKGROUND: Cationic antibacterial peptides (CAPs) and synthetic molecules mimicking the amphiphilic structure of CAPs, such as ceragenins, are promising compounds for the development of new antimicrobials. RESULTS: We tested the in vitro activity of ceragenins CSA-13 and CSA-131 against several anaerobic bacteria including Bacteroides spp. and Clostridium difficile. We compared results to the activity of cathelicidin LL-37, metronidazole and nanosystems developed by attachment of CSA-13 and CSA-131 to magnetic nanoparticles (MNPs)...
July 26, 2017: BMC Microbiology
https://www.readbyqxmd.com/read/28747014/micrornas-and-adipocytokines-promising-biomarkers-for-pharmacological-targets-in-diabetes-mellitus-and-its-complications
#15
REVIEW
Mohamad Reza Ashoori, Mohammad Rahmati-Yamchi, Alireza Ostadrahimi, Sedigheh Fekri Aval, Nosratollah Zarghami
Nowadays, diabetes mellitus (DM) along with its complications is considered as a fundamental problem in both developing and industrial countries, and is causing millions of people to suffer worldwide. Currently, diabetes mellitus is diagnosed traditionally or classically in the world by measuring fasting blood glucose and conducting oral glucose tolerance test. New alternatives are required for the treatment of diabetes mellitus, especially type 2 diabetes mellitus (T2DM), at its early levels due to the ineffective control of its development in patients...
July 22, 2017: Biomedicine & Pharmacotherapy, Biomédecine & Pharmacothérapie
https://www.readbyqxmd.com/read/28746930/cocultivation-of-mesenchymal-stem-cells-and-endothelial-progenitor-cells-reveals-antiapoptotic-and-proangiogenic-effects
#16
Dominik Steiner, Katrin Köhn, Justus P Beier, Michael Stürzl, Raymund Horch, Andreas Arkudas
Integrating bioartificial tissues into the host vasculature is a prerequisite for tissue engineering applications. Endothelial progenitor cells (EPCs) display a high angiogenic potential and a low donor-site morbidity, making them ideal for tissue engineering applications. In our study we used a murine EPC cell line (T17b) and rat mesenchymal stem cells (MSCs) for cocultivation experiments. MSCs were cocultured with increasing T17b EPC amounts. Furthermore, MSCs in monoculture were treated with conditioned medium (CM) from T17b EPCs and T17b EPCs were treated with CM from MSCs...
July 27, 2017: Cells, Tissues, Organs
https://www.readbyqxmd.com/read/28746848/natural-conformational-sampling-of-human-tnf%C3%AE-visualized-by-double-electron-electron-resonance
#17
Bruce Carrington, William K Myers, Peter Horanyi, Mark Calmiano, Alastair D G Lawson
Double electron-electron resonance in conjunction with site-directed spin labeling has been used to probe natural conformational sampling of the human tumor necrosis factor α trimer. We suggest a previously unreported, predeoligomerization conformation of the trimer that has been shown to be sampled at low frequency. A model of this trimeric state has been constructed based on crystal structures using the double-electron-electron-resonance distances. The model shows one of the protomers to be rotated and tilted outward at the tip end, leading to a breaking of the trimerous symmetry and distortion at a receptor-binding interface...
July 25, 2017: Biophysical Journal
https://www.readbyqxmd.com/read/28746805/all-atom-md-simulation-of-dna-condensation-using-ab-initio-derived-force-field-parameters-of-cobalt-iii-hexammine
#18
Tiedong Sun, Alexander Mirzoev, Nikolay Korolev, Alexander P Lyubartsev, Lars Nordenskiöld
It is well established that the presence of the trivalent cobalt(III)-hexammine cation (CoHex3+) at submillimolar concentrations leads to bundling (condensation) of double-stranded DNA molecules, which is caused by DNA-DNA attraction induced by the multivalent counterions. However, the detailed mechanism of this process is still not fully understood. Furthermore, in all-atom molecular dynamics (MD) simulations spontaneous aggregation of several DNA oligonucleotides in the presence of CoHex3+ have previously not been demonstrated...
July 26, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28746366/synthesis-fungicidal-evaluation-and-3d-qsar-studies-of-novel-1-3-4-thiadiazole-xylofuranose-derivatives
#19
Guanghui Zong, Xiaojing Yan, Jiawei Bi, Rui Jiang, Yinan Qin, Huizhu Yuan, Huizhe Lu, Yanhong Dong, Shuhui Jin, Jianjun Zhang
1,3,4-Thiadiazole and sugar-derived molecules have proven to be promising agrochemicals with growth promoting, insecticidal and fungicidal activities. In the research field of agricultural fungicide, applying union of active group we synthesized a new set of 1,3,4-thiadiazole xylofuranose derivatives and all of the compounds were characterized by 1H NMR and HRMS. In precise toxicity measurement, some of compounds exhibited more potent fungicidal activities than the most widely used commercial fungicide Chlorothalonil, promoting further research and development...
2017: PloS One
https://www.readbyqxmd.com/read/28745976/new-approaches-to-difficult-drug-targets-the-phosphatase-story
#20
John S Lazo, Kelley E McQueeney, Elizabeth R Sharlow
The drug discovery landscape is littered with promising therapeutic targets that have been abandoned because of insufficient validation, historical screening failures, and inferior chemotypes. Molecular targets once labeled as "undruggable" or "intractable" are now being more carefully interrogated, and while they remain challenging, many target classes are appearing more approachable. Protein tyrosine phosphatases represent an excellent example of a category of molecular targets that have emerged as druggable, with several small molecules and antibodies recently becoming available for further development...
July 1, 2017: SLAS Discovery
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