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ACS Combinatorial Science

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https://www.readbyqxmd.com/read/28738146/high-throughput-structural-and-functional-characterization-of-the-thin-film-materials-system-ni-co-al
#1
Peer Decker, Dennis Naujoks, Dennis Langenkaemper, Christoph Somsen, Alfred Ludwig
High-throughput methods were used to investigate a Ni-Co-Al thin film materials library. This material system is of interest for superalloys and shape memory alloys. High resolution grazing incidence x-ray diffraction (XRD) measurements were carried out to identify the library's phase regions; d-spacing maps, based on peak fitting, were used to determine more precisely the compositional existence regions of phases. Thin film texture, which was observed in XRD, was also addressed. Finally, magneto-optical measurements were performed to confirm the results of the XRD measurements...
July 24, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28723092/microwave-assisted-synthesis-of-diversely-substituted-quinoline-based-dihydropyridopyrimidine-and-dihydropyrazolopyridine-hybrids
#2
Daniel Insuasty, Rodrigo Abonia, Braulio Insuasty, Jairo Quiroga, Kenneth K Laali, Manuel Nogueras, Justo Cobo
An efficient, catalyst-free and one-pot three-component procedure for the synthesis of novel and nitrogen rich dihydropyrido[2,3-d]pyrimidines and dihydro-1H-pyrazolo[3,4-b]pyridines bearing a quinoline pharmacophore fragment is provided. Reactions proceeded in DMF under microwave irradiation of three-component mixtures of formyl-quinoline derivatives, primary heterocyclic amines and cyclic 1,3-diketones. Interestingly, when conventional heating at reflux was used for the starting 5-amino-1-phenylpyrazole, the corresponding aromatized pyrazolopyridines were obtained as the main products...
July 19, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28722399/bias-free-chemically-diverse-test-sets-from-machine-learning
#3
Ellen Swann, Michael Fernandez, Michelle L Coote, Amanda S Barnard
Current benchmarking methods in quantum chemistry rely on databases that are built using a chemist's intuition. It is not fully understood how diverse or representative these databases truly are. Multivariate statistical techniques like archetypal analysis and K-means clustering have previously been used to summarise large sets of nanoparticles however molecules are more diverse and not as easily characterised by descriptors. In this work we compare three sets of descriptors based on the one-, two- and three-dimensional structure of a molecule...
July 19, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28657707/identification-of-biologically-active-pyrimido-5-4-b-indoles-that-prolong-nf-%C3%AE%C2%BAb-activation-without-intrinsic-activity
#4
Michael Chan, Alast Ahmadi, Shiyin Yao, Fumi Sato-Kaneko, Karen Messer, Minya Pu, Brandon Nguyen, Tomoko Hayashi, Maripat Corr, Dennis A Carson, Howard B Cottam, Nikunj M Shukla
Most vaccine adjuvants directly stimulate and activate antigen presenting cells but do not sustain immunostimulation of these cells. A high throughput screening (HTS) strategy was designed to identify compounds that would sustain NF-κB activation by a stimulus from the Toll-like receptor (TLR)4 ligand, lipopolysaccharide (LPS). Several pilot studies optimized the parameters and conditions for a cell based NF-κB reporter assay in human monocytic THP-1 cells. The final assay evaluated prolongation of LPS induced NF-κB activation at 12 h...
July 13, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28696101/a-systematic-first-principles-study-of-binary-metal-hydrides
#5
Natacha Bourgeois, Jean-Claude Crivello, Pierre Cénédèse, Jean-Marc Joubert
First principles calculations were systematically performed for 31 binary metal-hydrogen (M-H) systems on a set of 30 potential crystal structures selected on the basis of experimental data and possible interstitial sites. For each M-H system, the calculated enthalpies of formation were represented as functions of H composition. The zero point energy correction was considered for the most stable hydrides via additional harmonic phonon calculations. The sequence of stable hydrides (ground-state) given by the convex hull was found in satisfactory agreement with the experimental data...
July 11, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28682059/the-poisson-statistics-of-combinatorial-library-sampling-predict-false-discovery-rates-of-screening
#6
Andrew B MacConnell, Brian M Paegel
Microfluidic droplet-based screening of DNA-encoded one-bead-one-compound combinatorial libraries is a miniaturized, potentially widely distributable approach to small molecule discovery. In these screens, a microfluidic circuit distributes library beads into droplets of activity assay reagent, photochemically cleaves the compound from the bead, then incubates and sorts the droplets based on assay result for subsequent DNA sequencing-based hit compound structure elucidation. Pilot experimental studies revealed that Poisson statistics describe nearly all aspects of such screens, prompting the development of simulations to understand system behavior...
July 6, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28590110/modeling-and-optimization-of-nldh-pvdf-ultrafiltration-nanocomposite-membrane-using-artificial-neural-network-genetic-algorithm-hybrid
#7
Samira Arefi-Oskoui, Alireza Khataee, Vahid Vatanpour
In this research, MgAl-CO3(2-) nanolayered double hydroxide (NLDH) was synthesized through a facile coprecipitation method, followed by a hydrothermal treatment. The prepared NLDHs were used as a hydrophilic nanofiller for improving the performance of the PVDF-based ultrafiltration membranes. The main objective of this research was to obtain the optimized formula of NLDH/PVDF nanocomposite membrane presenting the best performance using computational techniques as a cost-effective method. For this aim, an artificial neural network (ANN) model was developed for modeling and expressing the relationship between the performance of the nanocomposite membrane (pure water flux, protein flux and flux recovery ratio) and the affecting parameters including the NLDH, PVP 29000 and polymer concentrations...
June 23, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28581706/-on-water-facile-synthesis-of-novel-pyrazolo-3-4-b-pyridinones-possessing-anti-influenza-virus-activity
#8
Li-Yan Zeng, Teng Liu, Jie Yang, Yueli Yang, Chun Cai, Shuwen Liu
A facile and versatile "on-water" protocol for the synthesis of pyrazolo[3,4-b]pyridinones was developed by the unprecedented construction of two rings and five new bonds in one-pot. It was proved that water was an important promoter of the reaction and PEG2000 was found to improve the reaction in terms of yield. 32 Derivatives were newly synthesized and most of them were prepared in an hour. The scope and limitation indicated that electron withdrawing groups substituted on synthons, substituted benzoyl acetonitriles or aryl aldehydes, were helpful to construct the pyrazolo[3,4-b]pyridinones...
June 23, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28558195/-in-water-organocatalyzed-diastereoselective-multicomponent-reactions-toward-2-azapyrrolizidine-alkaloid-scaffolds
#9
Balakrishnan Rajarathinam, Kandhasamy Kumaravel, Gnanasambandam Vasuki
Synthesis of the 2-aza analogues of pyrrolizidine and spirooxindole-2-azapyrrolizidine hybrid, a spiro-tetracyclic scaffold possessing multiple contiguous stereocenters, by an exclusive regio-, chemo-, and diastereoselective multicomponent reaction in water is reported. This logical and didactical tactic has integrated the principles of an ideal organic synthesis, privileged substructure-based diversity-oriented synthesis, and biology-oriented synthesis to access hybrid heterocyclic scaffolds.
June 20, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28574702/high-throughput-platform-for-synthesis-of-melamine-formaldehyde-microcapsules
#10
Seda Çakir, Erwin Bauters, Guadalupe Rivero, Tom Parasote, Johan Paul, Filip E Du Prez
The synthesis of microcapsules via in situ polymerization is a labor-intensive and time-consuming process, where many composition and process factors affect the microcapsule formation and its morphology. Herein, we report a novel combinatorial technique for the preparation of melamine-formaldehyde microcapsules, using a custom-made and automated high-throughput platform (HTP). After performing validation experiments for ensuring the accuracy and reproducibility of the novel platform, a design of experiment study was performed...
June 15, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28541033/synthesis-and-screening-of-phase-change-chalcogenide-thin-film-materials-for-data-storage
#11
Samuel Guerin, Brian Hayden, Daniel W Hewak, Chris Vian
A combinatorial synthetic methodology based on evaporation sources under an ultrahigh vacuum has been used to directly synthesize compositional gradient thin film libraries of the amorphous phases of GeSbTe alloys at room temperature over a wide compositional range. An optical screen is described that allows rapid parallel mapping of the amorphous-to-crystalline phase transition temperature and optical contrast associated with the phase change on such libraries. The results are shown to be consistent with the literature for compositions where published data are available along the Sb2Te3-GeTe tie line...
June 12, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28561582/interplay-of-stereochemistry-conformational-rigidity-and-ease-of-synthesis-for-13-membered-cyclic-peptidomimetics-containing-apc-residues
#12
Dongyue Xin, Andrew Jeffries, Kevin Burgess
As part of a program to design small molecules that bind proteins, we require cyclic peptides (or peptidomimetics) that are severely constrained such that they adopt one predominant conformation in solution. This paper describes syntheses of the 13-membered cyclic tetrapeptides 1 containing aminopyrrolidine carboxyl (APC) residues. A linear precursor was prepared and used to determine optimal conditions for cyclization of that substrate. A special linker was prepared to enable cyclization of similar linear peptidomimetics on a solid phase, and the solution-phase cyclization conditions were shown to be appropriate for this too...
May 31, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28463477/on-the-fly-data-assessment-for-high-throughput-x-ray-diffraction-measurements
#13
Fang Ren, Ronald Pandolfi, Douglas Van Campen, Alexander Hexemer, Apurva Mehta
Investment in brighter sources and larger and faster detectors has accelerated the speed of data acquisition at national user facilities. The accelerated data acquisition offers many opportunities for the discovery of new materials, but it also presents a daunting challenge. The rate of data acquisition far exceeds the current speed of data quality assessment, resulting in less than optimal data and data coverage, which in extreme cases forces recollection of data. Herein, we show how this challenge can be addressed through the development of an approach that makes routine data assessment automatic and instantaneous...
May 24, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28488858/development-of-a-high-throughput-ion-exchange-resin-characterization-workflow
#14
Chun Liu, Daniel Dermody, Keith Harris, Thomas Boomgaard, Jeff Sweeney, Daryl Gisch, Bob Goltz
A novel high-throughout (HTR) ion-exchange (IEX) resin workflow has been developed for characterizing ion exchange equilibrium of commercial and experimental IEX resins against a range of different applications where water environment differs from site to site. Because of its much higher throughput, design of experiment (DOE) methodology can be easily applied for studying the effects of multiple factors on resin performance. Two case studies will be presented to illustrate the efficacy of the combined HTR workflow and DOE method...
May 18, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28481501/high-throughput-investigation-of-a-lead-free-aln-based-piezoelectric-material-mg-hf-xal1-xn
#15
Hung H Nguyen, Hiroyuki Oguchi, Le Van Minh, Hiroki Kuwano
We conducted a high-throughput investigation of the fundamental properties of (Mg,Hf)xAl1-xN thin films (0 < x < 0.24) aiming for developing high-performance AlN-based piezoelectric materials. For the high-throughput investigation, we prepared composition-gradient (Mg,Hf)xAl1-xN films grown on a Si(100) substrate at 600 °C by cosputtering AlN and MgHf targets. To measure the properties of the various compositions at different positions within a single sample, we used characterization techniques with spatial resolution...
May 16, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28441473/assembly-of-macrocycle-dye-derivatives-into-particles-for-fluorescence-and-photoacoustic-applications
#16
Hoang D Lu, Tristan L Lim, Shoshana Javitt, Andrew Heinmiller, Robert K Prud'homme
Optical imaging is a rapidly progressing medical technique that can benefit from the development of new and improved optical imaging agents suitable for use in vivo. However, the molecular rules detailing what optical agents can be processed and encapsulated into in vivo presentable forms are not known. We here present the screening of series of highly hydrophobic porphyrin, phthalocyanine, and naphthalocyanine dye macrocycles through a self-assembling Flash NanoPrecipitation process to form a series of water dispersible dye nanoparticles (NPs)...
May 15, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28485568/diastereoselective-synthesis-of-symmetrical-and-unsymmetrical-tetrahydropyridines-catalyzed-by-bi-iii-immobilized-on-triazine-dendrimer-stabilized-magnetic-nanoparticles
#17
Beheshteh Asadi, Amir Landarani-Isfahani, Iraj Mohammadpoor-Baltork, Shahram Tangestaninejad, Majid Moghadam, Valiollah Mirkhani, Hadi Amiri Rudbari
Unsymmetrical 1,2,5,6-tetrahydropyridine-3-carboxylate were obtained for the first time from a five-component Fe3O4@TDSN-Bi(III)-catalyzed reaction of aryl aldehydes, aryl amines and ethyl acetoacetate. This magnetically separable catalyst enabled the selective incorporation of two different aryl amines or two different aryl aldehydes into the products, and provided excellent yields, short reaction times, mild reaction conditions, satisfactory catalyst recyclability, and low catalyst loading.
May 9, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28445030/synthesis-of-aminofuran-linked-benzimidazoles-and-cyanopyrrole-fused-benzimidazoles-by-condition-based-skeletal-divergence
#18
Wei-Shun Hsu, Min-Huan Tsai, Indrajeet J Barve, Gorakh S Yellol, Chung-Ming Sun
A condition-based skeletal divergent synthesis was explored to achieve skeletal diversity in two component condensation reaction. Cyanomethyl benzimidazole was reacted with α-bromoketone under thermal conditions to furnish 2-aminofuranyl-benzimidazoles, while the same reaction afforded 3-cyano-benzopyrrolo-imidazoles under microwave irradiation. Two nonequivalent nucleophilic centers on benzimidazole moiety were manipulated elegantly by different reaction conditions to achieve the skeletal diversity.
May 3, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28437091/speeding-up-early-drug-discovery-in-antiviral-research-a-fragment-based-in-silico-approach-for-the-design-of-virtual-anti-hepatitis-c-leads
#19
Alejandro Speck-Planche, M Natália Dias Soeiro Cordeiro
Hepatitis C constitutes an unresolved global health problem. This infectious disease is caused by the hepatotropic hepatitis C virus (HCV), and it can lead to the occurrence of life-threatening medical conditions, such as cirrhosis and liver cancer. Nowadays, major clinical concerns have arisen because of the appearance of multidrug resistance (MDR) and the side effects especially associated with long-term treatments. In this work, we report the first multitasking model for quantitative structure-biological effect relationships (mtk-QSBER), focused on the simultaneous exploration of anti-HCV activity and in vitro safety profiles related to the absorption, distribution, metabolism, elimination, and toxicity (ADMET)...
May 1, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28437612/combinatorial-library-based-on-restriction-enzyme-mediated-modular-assembly
#20
Cuiping Ma, Chao Liang, Yifan Wang, Mei Pan, Qianqian Jiang, Chao Shi
Combinatorial approaches in directed evolution were proven to be more efficient for exploring sequence space and innovating function of protein. Here, we presented the modular assembly of secondary structures (MASS) for constructing a combinatorial library. In this approach, secondary structure elements were extracted from natural existing protein. The common linkers were flanking secondary structure elements, and then secondary structure elements were digested by Hinf I restriction endonuclease that was used in the construction of combinatorial library for the first time...
April 28, 2017: ACS Combinatorial Science
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