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ACS Combinatorial Science

Andrew B MacConnell, Alexander K Price, Brian M Paegel
DNA-encoded synthesis is rekindling interest in combinatorial compound libraries for drug discovery and in technology for automated and quantitative library screening. Here, we disclose a microfluidic circuit that enables whole-library functional screens of DNA-encoded compound beads. The device carries out library bead distribution into picoliter-scale assay reagent droplets, photochemical cleavage of compound from the bead, assay incubation, laser-induced fluorescence-based assay detection, and fluorescence-activated droplet sorting to isolate hits...
February 15, 2017: ACS Combinatorial Science
Dougal Peter Howard, Peter Marchand, Liam McCafferty, Claire J Carmalt, Ivan P Parkin, Jawwad A Darr
High-throughput continuous hydrothermal flow synthesis was used to generate a library of aluminium and gallium co-doped zinc oxide nanoparticles of specific atomic ratios. Resistivities of the materials were determined by Hall Effect measurements on heat-treated pressed discs and the results collated into a resistivity-composition map. Optimal resis-tivities of ca. 9 x 10-3 Ω cm were reproducibly achieved for several samples e.g. co-doped ZnO with 2 at% Ga and 1 at% Al. The optimum sample on balance of performance and cost was deemed to be ZnO co-doped with 3 at% Al and 1 at% Ga...
February 15, 2017: ACS Combinatorial Science
Po-Hsin Eric Yao, Sunil Kumar, Yu-Li Liu, Chiu-Ping Eikon Fang, Chia-Chen Liu, Chung-Ming Sun
Diversity-oriented synthesis of coumarin-linked benzimidazoles from N-(2-aminophenyl)-2-cyanoacetamide was achieved via a one-pot, three-step sequential reaction in excellent yields. In situ intramolecular cyclization of the cyanoacetamide afforded benzimidazoles which subsequently underwent a Knoevenagel condensation of the 2-cyanomethylbenzimidazoles with salicylaldehydes promoted by triethylamine to reach the target compounds. An important intermediate, 2-(2-imino-2H-chromen-3-yl)-1H-benzimidazole was characterized by X-ray analysis and further hydrolyzed to 2-(coumarin-3-yl)benzimidazole in acidic condition...
February 14, 2017: ACS Combinatorial Science
Eunji Kim, Myoung Chong Song, Myoun Su Kim, Ji Yoon Beom, Jin A Jung, Hang Soo Cho, Yeo Joon Yoon
Anthracyclines such as doxorubicin are effective anticancer drugs composed of a tetracyclic polyketide aglycone and one or more deoxysugar moieties, which play a critical role in their biological activity. A facile one-pot combinatorial biosynthetic system was developed for the generation of a range of glycosylated derivatives of anthracyclines. Co-cultivation of Streptomyces venezuelae mutants producing two anthracycline aglycones with eight different nucleotide deoxysugar-producing S. venezuelae mutants that co-express a substrate-flexible glycosyltransferase led to the generation of sixteen aklavinone or ε-rhodomycinone glycosides containing diverse deoxysugar moieties, seven of which are new...
February 13, 2017: ACS Combinatorial Science
Zheng Xiong, Yinyan He, Jason R Hattrick-Simpers, Jianjun Hu
The creation of composition-processing-structure relationships currently represents a key bottleneck for data analysis for high-throughput experimental (HTE) material studies. Here we propose an automated phase diagram attribution algorithm for HTE data analysis that uses a graph-based segmentation algorithm and Delaunay tessellation to create a crystal phase diagram from high throughput libraries of X-ray diffraction (XRD) patterns. We also propose the sample-pair based objective evaluation measures for the phase diagram prediction problem...
February 10, 2017: ACS Combinatorial Science
Yuanze Wang, Pravin Patil, Katarzyna Kurpiewska, Justyna Kalinowska-Tłuścik, Alexander Dömling
Isocyanide-based Multicomponent reactions (IMCR) are by far the most versatile reactions which can construct relatively complex molecules by one-pot synthesis. More importantly, the development of the post IMCR modifications significantly improves the scaffolds diversity. Here, we describe the use of N-Boc protected hydrazine together with -amino acid derived isocyanides in the Ugi tetrazole reaction and its post cyclization under both acidic and basic conditions. The cyclization in acidic condition was conducted in a one pot fashion, which give 7-aminotetrazolopyrazinone (6) and tetrazolotriazepinone (7) cyclic products...
February 9, 2017: ACS Combinatorial Science
Kimberly Diane Barnash, Juliana The, Jacqueline L Norris-Drouin, Stephanie H Cholensky, Beau M Worley, Fengling Li, Jacob I Stuckey, Peter J Brown, Masoud Vedadi, Cheryl H Arrowsmith, Stephen V Frye, Lindsey I James
The function of EED within Polycomb repressive complex 2 (PRC2) is mediated by a complex network of protein-protein interactions. Allosteric activation of PRC2 by binding of methylated proteins to EED's aromatic cage is essential for full catalytic activity, but details of this regulation are not fully understood. EED's recognition of the product of PRC2 activity, histone H3 lysine 27 trimethylation (H3K27me3), stimulates PRC2 methyltransferase activity at adjacent nucleosomes leading to H3K27me3 propagation and, ultimately, gene repression...
February 6, 2017: ACS Combinatorial Science
Carlos Carbajales, Junichi Sawada, Giovanni Marzaro, Eddy Sotelo, Luz Escalante, Antonio Sánchez-D Marta, Xerardo García-Mera, Akira Asai, Alberto Coelho
The potent KSP-inhibitor CPUYJ039 and a set of analogs were prepared by a target-oriented approach, based on a Ugi reaction that uses 2-nitrophenyl isocyanides as key building blocks. The herein documented strategy provides a straightforward and atom economical access to potent benzimidazole-based antimitotic agents by exploting the versatility and exploratory power of the Ugi reaction. The results of docking studies and biological activity evaluations of the benzimidazole compounds are also reported.
January 30, 2017: ACS Combinatorial Science
Sung Hyeon Park, Chang Hyuck Choi, Seung Yong Lee, Seong Ihl Woo
Combinatorial optical screening of aprotic electrocatalysts has not yet been achieved primarily due to H(+)-associated mechanisms of fluorophore modulation. We have overcome this problem by using fluorophore metal-organic complexes. In particular, eosin Y and quinine can be coordinated with various metallic cations (e.g., Li(+), Na(+), Mg(2+), Zn(2+), and Al(3+)) in aprotic solvents, triggering changes in their fluorescent properties. These interactions have been used in a reliable screening method to determine oxygen reduction/evolution reaction activities of 100 Mn-based binary catalysts for the aprotic Li-air battery...
January 26, 2017: ACS Combinatorial Science
Shaik Karamthulla, Asim Jana, Lokman H Choudhury
A simple and novel method for the synthesis of 5,6-disubstituted pyrrolo[2,3-d]pyrimidine-2,4-diones has been reported using arylglyoxal-based three-component reactions. Under microwave heating conditions, arylglyoxal, 6-amino uracil, or its derivatives reacts with various thiols in acetic acid medium to provide a series of pyrrolo[2,3-d]pyrimidine-2,4-diones (4) having a thioether and an aryl ring in 5 and 6 positions, respectively. On the other hand reaction of arylglyoxal, amino uracil and malononitrile in place of thiols, provided corresponding 5,6-disubstituted pyrrolo[2,3-d]pyrimidine-2,4-diones (5) with selectively converting one of the -CN to -CONH2 group both in conventional (method A) and microwave heating conditions (method B)...
January 20, 2017: ACS Combinatorial Science
Ying-Ying Chen, Li-Te Chang, Hung-Wei Chen, Chia-Ying Yang, Ling-Wei Hsin
A fast and facile synthesis of a series of 4-nitrophenyl 2-azidoethylcarbamate derivatives as activated urea building blocks was developed. The N-Fmoc-protected 2-aminoethyl mesylates derived from various commercially available N-Fmoc-protected α-amino acids, including those having functionalized side chains with acid-labile protective groups, were directly transformed into 4-nitrophenyl 2-azidoethylcarbamate derivatives in 1 h via a one-pot two-step reaction. These urea building blocks were utilized for the preparation of a series of urea moiety-containing mitoxantrone-amino acid conjugates in 75-92% yields and parallel solution-phase synthesis of a urea compound library consisted of 30 members in 38-70% total yields...
January 18, 2017: ACS Combinatorial Science
Deepti Goyal, Suniba Shuaib, Sukhmani Mann, Bhupesh Goyal
Alzheimer's disease (AD) is a progressive neurodegenerative disease with no clinically accepted treatment to cure or halt its progression. The worldwide effort to develop peptide-based inhibitors of amyloid-β (Aβ) aggregation can be considered an unplanned combinatorial experiment. An understanding of what has been done and achieved may advance our understanding of AD pathology and the discovery of effective therapeutic agents. We review here the history of such peptide-based inhibitors, including those based on the Aβ sequence and those not derived from that sequence, containing both natural and unnatural amino acid building blocks...
January 18, 2017: ACS Combinatorial Science
Petra Králová, Veronika Fülöpová, Michal Malon, Tereza Volná, Igor Popa, Miroslav Soural
Herein we report the polymer-supported synthesis of 3,4-dihydro-2H-1,4-oxazine-3-carboxylic acid derivatives using immobilized Fmoc-Ser(tBu)-OH and Fmoc-Thr(tBu)-OH as the starting materials. After the solid-phase-synthesis of N-alkylated-N-sulfonylated/acylated intermediates, the target dihydro-oxazines were obtained using trifluoroacetic acid (TFA) mediated cleavage from the resin. This approach was also studied to the preparation of dihydro-thiazines from immobilized Fmoc-Cys(Trt)-OH. Inclusion of triethylsilane (TES) in the cleavage cocktail resulted in the stereoselective formation of the corresponding morpholine/thiomorpholine-3-carboxylic acids...
January 13, 2017: ACS Combinatorial Science
Tarak K Patra, Venkatesh Meenakshisundaram, Jui-Hsiang Hung, David S Simmons
Machine learning has the potential to dramatically accelerate high-throughput approaches to materials design, as demonstrated by successes in biomolecular design and hard materials design. However, in the search for new soft materials exhibiting properties and performance beyond those previously achieved, machine learning approaches are frequently limited by two shortcomings. First, because they are intrinsically interpolative, they are better suited to the optimization of properties within the known range of accessible behavior than to the discovery of new materials with extremal behavior...
January 9, 2017: ACS Combinatorial Science
Kalpana K Volety, Guido P J Huyberechts
This paper presents a strategy to identify the optimum compositions in metal alloys with certain desired properties in a high-throughput screening environment, using a multi-objective optimization approach. In addition to the identification of the optimum compositions in a primary screening, the strategy also allows pointing to regions in the compositional space where further exploration in a secondary screening could be carried out. The strategy for the primary screening is a combination of two multi-objective optimization approaches namely Pareto optimality and desirability functions...
January 3, 2017: ACS Combinatorial Science
Shrabani Panigrahi, Daniela Nunes, Tomás Calmeiro, Kasra Kardarian, Rodrigo Martins, Elvira Fortunato
A ZnO/Cu2O-based combinatorial heterojunction device library was successfully fabricated by a simple spray pyrolysis technique using ITO-coated glass as the substrate. The combinatorial approach was introduced to analyze the impact of the ZnO and Cu2O layer thicknesses on the performance of the solar cells. The thickness of the ZnO layer was varied from ∼50 to 320 nm, and the Cu2O layer was deposited orthogonal to the ZnO thickness gradient. In the case of Cu2O, the thickness varied from ∼200 to 800 nm...
January 3, 2017: ACS Combinatorial Science
Ermete Antolini
Combinatorial chemistry and high-throughput screening represent an innovative and rapid tool to prepare and evaluate a large number of new materials, saving time and expense for research and development. Considering that the activity and selectivity of catalysts depend on complex kinetic phenomena, making their development largely empirical in practice, they are prime candidates for combinatorial discovery and optimization. This review presents an overview of recent results of combinatorial screening of low-temperature fuel cell electrocatalysts for methanol oxidation...
January 3, 2017: ACS Combinatorial Science
Petra Bleckenwegner, Cezarina Cela Mardare, Christoph Cobet, Jan Philipp Kollender, Achim Walter Hassel, Andrei Ionut Mardare
Optical bandgap mapping of Nb-Ti mixed oxides anodically grown on a thin film parent metallic combinatorial library was performed via variable angle spectroscopic ellipsometry (VASE). A wide Nb-Ti compositional spread ranging from Nb-90 at.% Ti to Nb-15 at.% Ti deposited by cosputtering was used for this purpose. The Nb-Ti library was stepwise anodized at potentials up to 10 V SHE, and the anodic oxides optical properties were mapped along the Nb-Ti library with 2 at.% resolution. The surface dissimilarities along the Nb-Ti compositional gradient were minimized by tuning the deposition parameters, thus allowing a description of the mixed Nb-Ti oxides based on a single Tauc-Lorentz oscillator for data fitting...
January 3, 2017: ACS Combinatorial Science
Erin Wachter, Diego Moyá, Edith C Glazer
A chemically reactive Ru(II) "building block", able to undergo condensation reactions with substituted diamines, was utilized to create a small library of luminescent "light switch" dipyrido-[3,2-a:2',3'-c] phenazine (dppz) complexes. The impact of substituent identity, position, and the number of substituents on the light switch effect was investigated. An unbiased, parallel screening approach was used to evaluate the selectivity of the compounds for a variety of different biomolecules, including protein, nucleosides, single stranded DNA, duplex DNA, triplex DNA, and G-quadruplex DNA...
December 28, 2016: ACS Combinatorial Science
Efraín Hernández-Rivera, Shawn P Coleman, Mark A Tschopp
The objective of this research is to demonstrate how similarity metrics can be used to quantify differences between sets of diffraction patterns. A set of 49 similarity metrics is implemented to analyze and quantify similarities between different Gaussian-based peak responses, as a surrogate for different characteristics in X-ray diffraction (XRD) patterns. A methodological approach was used to identify and demonstrate how sensitive these metrics are to expected peak features. By performing hierarchical clustering analysis, it is shown that most behaviors lead to unrelated metric responses...
December 16, 2016: ACS Combinatorial Science
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