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ACS Combinatorial Science

Subhankar Panda, Nirmalya Pradhan, Debasis Manna
An unusual transformation of indoles to pyrazoles via an aromatic ring-opening strategy has been developed. The salient feature of this strategy involves the C2-N1 bond opening and concomitant cyclization reaction of the C2═C3 bond of the indole moiety with the tosylhydrazone, which proceeds under transition-metal and ligand free conditions. This ring-opening functionalization of indoles provides a wide scope of differently substituted pyrazoles.
September 14, 2018: ACS Combinatorial Science
Carlos A Cruz-Teran, Kaitlyn Bacon, Nikki McArthur, Balaji M Rao
Magnetization using cheap and minimally toxic materials, such as iron oxide nanoparticles can enable easy separation of cells from culture medium and is relevant to several industrial applications. Here, we show that cell surface expression of a mutant protein that binds iron oxide can enable efficient magnetization of yeast cells. We screened a combinatorial library of mutants derived from the Sso7d protein scaffold to isolate proteins that exhibit preferential binding to iron oxide. One of the isolated mutants, SsoFe2, was chosen for further characterization...
September 11, 2018: ACS Combinatorial Science
Siwen Wang, Noushin Omidvar, Emily Marx, Hongliang Xin
Site heterogeneity of metal nanocatalysts poses grand challenges for catalyst design from first principles. To accelerate catalyst discovery, it is of pivotal importance to develop an approach that efficiently maps catalytic activity of nanoparticles onto geometry-based descriptors while considering the geometric strain and metal ligand of an active site. We demonstrate that there exist linear correlations between orbitalwise coordination numbers CNα and free formation energies of oxygen species (e.g., *OH and *OOH) at Pt sites...
September 11, 2018: ACS Combinatorial Science
Maeling Tapp, Joseph M Slocik, Patrick B Dennis, Rajesh R Naik, Valeria Tohver Milam
Competition-Enhanced Ligand Screening (CompELS) was employed to rapidly screen through large DNA libraries to identify single-stranded, oligonucleotide-based ligands called aptamers that bind to a nonbiological target. This previously unreported aptamer screening approach involves the repeated introduction of unenriched random sequence populations during the biopanning process, but avoids iterative elution and polymerase chain reaction (PCR) amplification steps inherent to traditional SELEX (Systematic Evolution of Ligands by EXponential Enrichment) screening...
September 6, 2018: ACS Combinatorial Science
Ronak Afshari, Ahmad Shaabani
The emergence of neoteric synthetic routes for materials functionalization is an interesting phenomenon in materials chemistry. In particular, the union of materials chemistry with multicomponent reactions (MCRs) opens a new avenue leading to the realm of highly innovative functionalized architectures with unique features. MCRs have recently been recognized as considerable part of the synthetic chemist's toolbox due to their great efficiency, inherent molecular diversity, atom and pot economy along with operational simplicity...
September 10, 2018: ACS Combinatorial Science
Swati Kumari, Ramona Gutkowski, João R C Junqueira, Aleksander Kostka, Katharina Hengge, Christina Scheu, Wolfgang Schuhmann, Alfred Ludwig
The search for suitable materials for solar water splitting is addressed with combinatorial material science methods. Thin film Fe-V-O materials libraries were synthesized using combinatorial reactive magnetron cosputtering and subsequent annealing in air. The design of the libraries comprises a combination of large compositional gradients (from Fe10 V90 O x to Fe79 V21 O x ) and thickness gradients (from 140 to 425 nm). These material libraries were investigated by high-throughput characterization techniques in terms of composition, structure, optical, and photoelectrochemical properties to establish correlations between composition, thickness, crystallinity, microstructure, and photocurrent density...
September 10, 2018: ACS Combinatorial Science
Petra Králová, Veronika Ručilová, Miroslav Soural
In this review, we summarize synthetic approaches to preparing single or fused oxazine and thiazine derivatives using solid-phase synthesis (SPS). The literature survey revealed that diverse compounds bearing variously functionalized 1,2-oxazine, 1,3-oxazine, or 1,4-oxazine scaffolds and the corresponding thiazines are accessible by SPS. The latest contributions involving the stereoselective polymer-supported syntheses of morpholines indicate that the field is continuing to expand.
September 10, 2018: ACS Combinatorial Science
Matthias S Ober, Daniel Dermody, Mathieu Maillard, Franck Amiot, Géraldine Malet, Benjamin Burger, Caroline Woelfle-Gupta, Bruno Berge
Commercial electrowetting-based liquid lenses are optical devices containing two immiscible liquids as an optical medium. The first phase is a droplet of a high refractive index oil phase placed in a ring-shaped chassis. The second phase is electrically conductive and has a similar density over a wide temperature range. Droplet curvature and refractive index difference of two liquids determine the optical strength of the lens. Liquid lenses take advantage of the electrowetting effect, which induces a change of the interface's curvature by applying a voltage, thereby providing a variable focal that is useful in autofocus applications...
September 10, 2018: ACS Combinatorial Science
Se Hee Lee, Gna Ahn, Myung-Su Kim, Ok Chan Jeong, Jong Hyun Lee, Hyuck Gi Kwon, Yang-Hoon Kim, Ji-Young Ahn
Apple Scar Skin Viroid (ASSVd), a nonprotein coding, circular RNA pathogen is relatively difficult to detect by immunoassay. We report here a one-step reverse transcription loop-mediated isothermal amplification (RT-LAMP) assay to improve selectivity for diagnostic use in detecting ASSVd in plants. ASSVd RT-LAMP was accelerated using loop primers and was found to be highly sensitive with a detection limit of 104 copies of cDNA-ASSVd within 30 min. Real-time LAMP and melting curve analysis could differentiate between the true-positive LAMP amplicons and false-positive nonspecific primer amplification products...
August 13, 2018: ACS Combinatorial Science
Hongxia Hu, Sergei Nikitin, Adam Bjørnholdt Berthelsen, Frederik Diness, Sanne Schoffelen, Morten Meldal
Monosized beads of polar resins were synthesized for combinatorial chemistry and chemical biology by sustainable microchannel flow synthesis. Regular, biocompatible, and optically encoded beads could be efficiently prepared on large scale and in high yield. In a preparative flow polymerization instrument, taking advantage of a designed T-connector for droplet formation, quality beads were synthesized with accurate size control using a minimal amount of recirculating silicon oil as suspension medium. Bead-size was controlled through shear imposed by the silicon oil flow rate...
August 13, 2018: ACS Combinatorial Science
Petra Králová, Miroslav Soural
The synthesis of novel imidazole derivatives via immobilized α-acylamino ketones is reported in this article. The key intermediates were prepared from the Wang-piperazine resin-supported Fmoc-amino acids. After their sulfonylation with 4-nitrobenzenesulfonyl chloride (4-Nos-Cl), followed by alkylation with α-bromoketones and cleavage of Nos group, the resulting α-acylamino ketones were reacted with Fmoc-isothiocyanate. The corresponding Fmoc-thioureas were subjected to the Fmoc-cleavage and spontaneous ring-closure to imidazole scaffold...
August 13, 2018: ACS Combinatorial Science
Hafeez S Haniff, Amanda Graves, Matthew D Disney
Many types of RNAs exist in the human transcriptome, yet only the bacterial ribosome has been exploited as a small molecule drug target. Aside from rRNA, other cellular RNAs such as noncoding RNAs have primarily secondary structure and limited tertiary structure. Within these secondary structures of noncanonically paired and unpaired regions, more than 50% are base paired, with most efforts to target these structures focused on looped regions. A void exists in the availability of small molecules capable of targeting RNA base pairs...
August 13, 2018: ACS Combinatorial Science
Sara Frost, Samuel Guérin, Brian E Hayden, Jean-Philippe Soulié, Chris Vian
High-throughput techniques have been employed for the synthesis and characterization of thin film phosphors of Eu-doped Ba x Sr2- x SiO4 . Direct synthesis from evaporation of the constituent elements under a flux of atomic oxygen on a sapphire substrate at 850 °C was used to directly produce thin film libraries (415 nm thickness) of the crystalline orthosilicate phase with the desired compositional variation (0.24 > x > 1.86). The orthosilicate phase could be synthesized as a pure, or predominantly pure, phase...
July 9, 2018: ACS Combinatorial Science
Andrey V Bogolyubsky, Olena Savych, Anton V Zhemera, Sergey E Pipko, Alexander V Grishchenko, Anzhelika I Konovets, Roman O Doroshchuk, Dmytro N Khomenko, Volodymyr S Brovarets, Yurii S Moroz, Mykhailo Vybornyi
A 1,2,4-triazole motif is present in numerous commercialized and investigational bioactive molecules. Despite its importance for medicinal chemistry, there is a lack of convenient combinatorial approaches toward this molecular core. Herein, we present a synthetic strategy suitable for the quick preparation of a library of structurally diverse 1,2,4-triazoles in a one-pot setting. The key steps include the formation of thioureas followed by S-alkylation using 1,3-propane sultone and consecutive ring closure leading to the desired 1,2,4-triazoles...
July 9, 2018: ACS Combinatorial Science
Remi J T Mikkelsen, Katja E Grier, Kim T Mortensen, Thomas E Nielsen, Katrine Qvortrup
Photolabile linkers are the subjects of intense research because they allow the release of the target molecule simply by irradiation. Photochemical release of synthesis products is often facilitated without additional reagents under mild reaction conditions, which may even be environmentally friendly and appealing in the context of greener chemistry. The mild conditions also allow for applications of released material in subsequent biological screening experiments, where contamination with cleavage reagents would be detrimental...
July 9, 2018: ACS Combinatorial Science
Soo Youn Lee, Woo-Ri Shin, Simranjeet Singh Sekhon, Jin-Pyo Lee, Young-Chang Kim, Ji-Young Ahn, Yang-Hoon Kim
Bacterial exopolymer Levan (β-(2,6) polyfructan) synthesized by levansucrase has attracted interest for various applications due to its low intrinsic viscosity compared with other polysaccharides. We report a novel levansucrase (Lsc) isolated from Sphingobium chunbukense DJ77 and verify its biochemical characteristics by comparative analysis of molecular docking analysis (MOE) and catalytic residue analysis. The complete sequence of the Lsc encoding gene ( lsc) was cloned under the direction of the T7 promoter and purified in an Escherichia coli BL21 (DE3) protein expression system...
July 9, 2018: ACS Combinatorial Science
Paul Gaytán, Abigail Roldán-Salgado, Jorge A Yáñez, Sandra Morales-Arrieta, Víctor R Juárez-González
Circularly permuted proteins (cpPs) represent a novel type of mutant proteins with original termini that are covalently linked through a peptide connector and opened at any other place of the polypeptide backbone to create new ends. cpPs are finding wide applications in biotechnology because their properties may be quite different from those of the parental protein. However, the actual challenge for the creation of successful cpPs is to identify those peptide bonds that can be broken to create new termini and ensure functional and well-folded cpPs...
July 9, 2018: ACS Combinatorial Science
Max A Kruziki, Vidur Sarma, Benjamin J Hackel
Engineered protein ligands are used for molecular therapy, diagnostics, and industrial biotechnology. The Gp2 domain is a 45-amino acid scaffold that has been evolved for specific, high-affinity binding to multiple targets by diversification of two solvent-exposed loops. Inspired by sitewise enrichment of select amino acids, including cysteine pairs, in earlier Gp2 discovery campaigns, we hypothesized that the breadth and efficiency of de novo Gp2 discovery will be aided by sitewise amino acid constraint within combinatorial library design...
July 9, 2018: ACS Combinatorial Science
Ruiyun Huang, Chris J Kucharczyk, Yangang Liang, Xiaohang Zhang, Ichiro Takeuchi, Sossina M Haile
An approach for measuring conductivity of thin-film electrolytes in an out-of-plane configuration, amenable to high-throughput experimentation, is presented. A comprehensive analysis of the geometric requirements for success is performed. Using samaria-doped ceria (Ce0.8 Sm0.2 O1.9 , SDC) excellent agreement between bulk samples and thin films with continuous and patterned electrodes, 100-500 μm in diameter, is demonstrated. Films were deposited on conductive Nb-doped SrTiO3 , and conductivity was measured by AC impedance spectroscopy over the temperature range from ∼200 to ∼500 °C...
July 9, 2018: ACS Combinatorial Science
Yanbing Han, Bethany Matthews, Dennice Roberts, Kevin R Talley, Sage R Bauers, Craig Perkins, Qun Zhang, Andriy Zakutayev
High-throughput synthesis and characterization methods can significantly accelerate the rate of experimental research. For physical vapor deposition (PVD), these methods include combinatorial sputtering with intentional gradients of metal/metalloid composition, temperature, and thickness across the substrate. However, many other synthesis parameters still remain out of reach for combinatorial methods. Here, we extend combinatorial sputtering parameters to include gradients of gaseous elements in thin films...
July 9, 2018: ACS Combinatorial Science
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