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ACS Combinatorial Science

Santosh K Suram, Paul F Newhouse, Lan Zhou, Douglas G Van Campen, Apurva Mehta, John M Gregoire
Combinatorial materials science strategies have accelerated materials development in a variety of fields, and we extend these strategies to enable structure-property mapping for light absorber materials, particularly in high order composition spaces. High throughput optical spectroscopy and synchrotron X-ray diffraction are combined to identify the optical properties of Bi-V-Fe oxides, leading to the identification of Bi4V1.5Fe0.5O10.5 as a light absorber with direct band gap near 2.7 eV. The strategic combination of experimental and data analysis techniques includes automated Tauc analysis to estimate band gap energies from the high throughput spectroscopy data, providing an automated platform for identifying new optical materials...
October 14, 2016: ACS Combinatorial Science
Santosh K Suram, Paul F Newhouse, John M Gregoire
High-throughput experimentation provides efficient mapping of composition-property relationships, and its implementation for the discovery of optical materials enables advancements in solar energy and other technologies. In a high throughput pipeline, automated data processing algorithms are often required to match experimental throughput, and we present an automated Tauc analysis algorithm for estimating band gap energies from optical spectroscopy data. The algorithm mimics the judgment of an expert scientist, which is demonstrated through its application to a variety of high throughput spectroscopy data, including the identification of indirect or direct band gaps in Fe2O3, Cu2V2O7, and BiVO4...
October 13, 2016: ACS Combinatorial Science
Can Zhao, Antonio Fernandez, Nicolaos Avlonitis, Greetje Vande Velde, Mark Bradley, Nick D Read, Marc Vendrell
With the advent of antimicrobial resistance, there is an urgent need for new strategies to treat infectious diseases. Antimicrobial peptides are considered as promising candidates, and therefore there is a need to understand their mechanism of action in order to exploit their therapeutic potential. To this end, fluorescent analogs are powerful tools to analyze their behavior and subcellular localization in cells and in vivo. However, the conjugation of fluorophores to antimicrobial peptides, especially in short sequences, can impair their biological activity, making the selection of the fluorescent label an essential step in these studies...
October 10, 2016: ACS Combinatorial Science
Ian D Johnson, Melanie Loveridge, Rohit Bhagat, Jawwad A Darr
A series of LiMn1-x-yFexVyPO4 (LMFVP) nanomaterials have been synthesized using a pilot-scale continuous hydrothermal synthesis process (CHFS) and evaluated as high voltage cathodes in Li-ion batteries at a production rate of 0.25 kg h(-1). The rapid synthesis and screening approach has allowed the specific capacity of the high Mn content olivines to be optimized, particularly at high discharge rates. Consistent and gradual changes in the structure and performance are observed across the compositional region under investigation; the doping of Fe at 20 at% (with respect to Mn) into lithium manganese phosphate, rather than V or indeed codoping of Fe and V, gives the best balance of high capacity and high rate performance...
October 3, 2016: ACS Combinatorial Science
Michael Fernandez, Jose Ignacio Abreu, Hongqing Shi, Amanda S Barnard
The possibility of band gap engineering in graphene opens countless new opportunities for application in nanoelectronics. In this work, the energy gap of 622 computationally optimized graphene nanoflakes was mapped to topological autocorrelation vectors using machine learning techniques. Machine learning modeling reveals that the most relevant correlations appear at topological distances in the range of 1 to 42 with prediction accuracy higher than 80%. The data-driven model can statistically discriminate between graphene nanoflakes with different energy gaps based on their molecular topology...
September 6, 2016: ACS Combinatorial Science
Jeshma Kovvuri, Burri Nagaraju, Ahmed Kamal, Ajay K Srivastava
A photocatalytic method has been developed for the efficient synthesis of functionalized benzimidazoles. This protocol involves photocatalytic condensation of o-phenylenediamines with various aldehydes using the Rose Bengal as photocatalyst. The method was found to be general and was successfully employed for accessing pharmaceutically important benzimidazoles by the condensation of aromatic, heteroaromatic and aliphatic aldehydes with o-phenylenediamines, in good-to-excellent yields. Notably, the method was found to be effective for the condensation of less reactive heterocyclic aldehydes with o-phenylenediamines...
October 10, 2016: ACS Combinatorial Science
Eva Schütznerová, Pedro Verdía, Viktor Krchňák
3,4,4a,5-Tetrahydrobenzo[e]pyrazino[2,1-c][1,2,4]thiadiazin-1(2H)-one 6,6-dioxides, molecular scaffolds with 3D architecture, were synthesized on solid supports via tandem N-acyl iminium ion cyclization followed by nucleophilic addition. The modular synthesis proceeded under mild conditions using commercially available building blocks and provided crude products with respectable purity. The synthesized compounds are applicable as fused nitrogenous heterocyclic compounds in drug discovery and as constrained peptidomimetics incorporated into a peptide backbone...
October 10, 2016: ACS Combinatorial Science
Chan-Yu Chen, Indrajeet J Barve, Chung-Ming Sun
An efficient one-pot, three-component synthesis of 2-imino-1,3-thiazolidines and 2-imino-1,3-thiazolines using ionic liquid-tethered 2-aminobenzimidazoles was reported. The protocol includes reaction of ionic liquid attached 2-aminobenzimidazoles with isothiocyanates to afford isothioureas, followed by its base induced inter and intramolecular nucleophilic displacement reactions with 1,2-dichloroethane (EDC) which results in thiazolidine ring formation. In the next to the last step, the ionic liquid support was removed by methanolysis to deliver 2-imino-1,3-thiazolidines, which were sequentially oxidized with manganese(III) triacetate to yield 2-imino-1,3-thiazolines...
October 10, 2016: ACS Combinatorial Science
Allyn T Londregan, David W Piotrowski, Liuqing Wei
A versatile synthesis of pyridazine-based small molecule α-helix mimetics (A) is presented. Modular C-C, C-N, and C-O bond-forming reactions allow for the inclusion of a variety of aliphatic, basic, aromatic, and heteroaromatic side chain moieties. This robust synthesis is suitable for the preparation of small pyridazine-based libraries.
October 10, 2016: ACS Combinatorial Science
Yun Ding, G Joseph Franklin, Jennifer L DeLorey, Paolo A Centrella, Sibongile Mataruse, Matthew A Clark, Steven R Skinner, Svetlana Belyanskaya
DNA-encoded library technology (ELT) is a powerful tool for the discovery of new small-molecule ligands to various protein targets. Here we report the design and synthesis of biaryl DNA-encoded libraries based on the scaffold of 5-formyl 3-iodobenzoic acid. Three reactions on DNA template, acylation, Suzuki-Miyaura coupling and reductive amination, were applied in the library synthesis. The three cycle library of 3.5 million diversity has delivered potent hits for phosphoinositide 3-kinase α (PI3Kα).
October 10, 2016: ACS Combinatorial Science
Yanglin Li, Katharine E Jensen, Yanhui Liu, Jingbei Liu, Pan Gong, B Ellen Scanley, Christine C Broadbridge, Jan Schroers
The exploration of new alloys with desirable properties has been a long-standing challenge in materials science because of the complex relationship between composition and microstructure. In this Research Article, we demonstrate a combinatorial strategy for the exploration of composition dependence of microstructure. This strategy is comprised of alloy library synthesis followed by high-throughput microstructure characterization. As an example, we synthesized a ternary Au-Cu-Si composition library containing over 1000 individual alloys using combinatorial sputtering...
October 10, 2016: ACS Combinatorial Science
Andrey Tolmachev, Andrey V Bogolubsky, Sergey E Pipko, Alexander V Grishchenko, Dmytro V Ushakov, Anton V Zhemera, Oleksandr O Viniychuk, Anzhelika I Konovets, Olga A Zaporozhets, Pavel K Mykhailiuk, Yurii S Moroz
One-pot synthesis of 3,5-disubstituted 1,2,4-oxadiazoles from carboxylic acids and nitriles was optimized to parallel chemistry. The method was validated on a 141 member library; the desired products were recovered with a high success rate and in moderate yields. Practical application of the approach was demonstrated in the synthesis of bioactive compound pifexole and agonists of free fatty acid receptor 1. A library of 4 948 100 synthesizable drug-like 3,5-disubstituted 1,2,4-oxadiazoles was enumerated based on the method and available validated reagents...
October 10, 2016: ACS Combinatorial Science
Erik C Hett, Robert E Kyne, Ariamala Gopalsamy, Michael A Tones, Hua Xu, Guene L Thio, Edward Nolan, Lyn H Jones
Small molecule selectivity is an essential component of candidate drug selection and target validation. New technologies are required to better understand off-target effects, with particular emphasis needed on broad protein profiling. Here, we describe the use of a tritiated chemical probe and a 9000 human protein microarray to discern the binding selectivity of an inhibitor of the mRNA decapping scavenger enzyme DcpS. An immobilized m(7)GTP resin was also used to assess the selectivity of a DcpS inhibitor against mRNA cap-associated proteins in whole cell extracts...
October 10, 2016: ACS Combinatorial Science
Haoxun Dong, Lubin Xu, Shuai-Shuai Li, Liang Wang, Chang-Lun Shao, Jian Xiao
An unprecedented three-component C(sp(3))-H functionalization of 2-alkylazaarenes with aryl aldehydes and 4-hydroxycoumarins was realized, providing azaarene-substituted 3-benzyl-4-hydroxycoumarins in good to excellent yields. These new target compounds displayed broad-spectrum antibacterial activities, providing a new type of antibacterial skeleton.
September 12, 2016: ACS Combinatorial Science
Sina Haftchenary, Shawn D Nelson, Laura Furst, Sivaraman Dandapani, Steven J Ferrara, Žarko V Bošković, Samuel Figueroa Lazú, Adrian M Guerrero, Juan C Serrano, DeMarcus K Crews, Cristina Brackeen, Jeffrey Mowat, Thomas Brumby, Marcus Bauser, Stuart L Schreiber, Andrew J Phillips
Efficient syntheses of chiral fragments derived from chiral amino alcohols are described. Several unique scaffolds were readily accessed in 1-5 synthetic steps leading to 45 chiral fragments, including oxazolidinones, morpholinones, lactams, and sultams. These fragments have molecular weights ranging from 100 to 255 Da and are soluble in water (0.085 to >15 mM).
September 12, 2016: ACS Combinatorial Science
Lorena Parlea, Anu Puri, Wojciech Kasprzak, Eckart Bindewald, Paul Zakrevsky, Emily Satterwhite, Kenya Joseph, Kirill A Afonin, Bruce A Shapiro
RNA nanostructures can be programmed to exhibit defined sizes, shapes and stoichiometries from naturally occurring or de novo designed RNA motifs. These constructs can be used as scaffolds to attach functional moieties, such as ligand binding motifs or gene expression regulators, for nanobiology applications. This review is focused on four areas of importance to RNA nanotechnology: the types of RNAs of particular interest for nanobiology, the assembly of RNA nanoconstructs, the challenges of cellular delivery of RNAs in vivo, and the delivery carriers that aid in the matter...
September 12, 2016: ACS Combinatorial Science
Benjamin Ruiz-Yi, Jonathan Kenneth Bunn, Drew Stasak, Apurva Mehta, Matthew Besser, Matthew J Kramer, Ichiro Takeuchi, Jason Hattrick-Simpers
Multiprincipal element high entropy alloys stabilized as a single alloy phase represent a new material system with promising properties, such as high corrosion and creep resistance, sluggish diffusion, and high temperature tensile strength. However, the mechanism of stabilization to form single phase alloys is controversial. Early studies hypothesized that a large entropy of mixing was responsible for stabilizing the single phase; more recent work has proposed that the single-phase solid solution is the result of mutual solubility of the principal elements...
September 12, 2016: ACS Combinatorial Science
Hiroshi Sato, Masahito Yoshida, Hayato Murase, Hiroshi Nakagawa, Takayuki Doi
Combinatorial synthesis and biological evaluation of cyclodepsipeptide destruxin B have been achieved. The cyclization precursors were prepared by solid-phase peptide synthesis via a split and pool method utilizing SynPhase lanterns with colored tags and cogs, followed by cleavage from the polymer-support. Macrolactonization utilizing MNBA-DMAPO in solution-phase was successfully performed in parallel to afford the desired 64-member destruxin analogues in moderate to good yields. Biological evaluation of the synthesized analogues indicated that a MeAla residue for the building block A is required to induce the desired morphological changes in osteoclast-like multinuclear cells (OCLs), and introduction of the substituent at the R(4) position of a proline moiety is tolerated by the morphology and may enable the preparation of a molecular probe for the target identification in the osteoclasts...
September 12, 2016: ACS Combinatorial Science
Krishnaiah Mokurala, Lauryn L Baranowski, Francisco W de Souza Lucas, Sebastian Siol, Maikel F A M van Hest, Sudhanshu Mallick, Parag Bhargava, Andriy Zakutayev
Contact layers play an important role in thin film solar cells, but new material development and optimization of its thickness is usually a long and tedious process. A high-throughput experimental approach has been used to accelerate the rate of research in photovoltaic (PV) light absorbers and transparent conductive electrodes, however the combinatorial research on contact layers is less common. Here, we report on the chemical bath deposition (CBD) of CdS thin films by combinatorial dip coating technique and apply these contact layers to Cu(In,Ga)Se2 (CIGSe) and Cu2ZnSnSe4 (CZTSe) light absorbers in PV devices...
September 12, 2016: ACS Combinatorial Science
Tzu-Chi Kuo, Niranjan A Malvadkar, Ray Drumright, Richard Cesaretti, Matthew T Bishop
At The Dow Chemical Company, high-throughput research is an active area for developing new industrial coatings products. Using the principles of automation (i.e., using robotic instruments), parallel processing (i.e., prepare, process, and evaluate samples in parallel), and miniaturization (i.e., reduce sample size), high-throughput tools for synthesizing, formulating, and applying coating compositions have been developed at Dow. In addition, high-throughput workflows for measuring various coating properties, such as cure speed, hardness development, scratch resistance, impact toughness, resin compatibility, pot-life, surface defects, among others have also been developed in-house...
September 12, 2016: ACS Combinatorial Science
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