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ACS Combinatorial Science

Kadalipura P Rakesh, Manukumar H Marichannegowda, Shobhith Srivastava, Xing Chen, Sihui Long, Chimatahalli S Karthik, Putswamappa Mallu, Hua-Li Qin
Staphylococcus aureus is a bacterial pathogen that can cause significant disease burden and mortality by counteracting host defenses through producing virulence factors to survive the immune responses evoked by infection. This emerging drug-resistant pathogen has led to a decline in the efficacy of traditional antimicrobial therapy. To combat these threats, precision antimicrobial therapeutics have been created to target key virulence determinants of specific pathogens. Here we review the benefits of, progresses in, and roadblocks to the development of precision antimicrobial therapeutics using combinatorial chemistry...
November 8, 2018: ACS Combinatorial Science
Ma Angeles Bonache, Silvia Moreno-Fernández, Marta Miguel, Beatriz Sabater-Muñoz, Rosario González-Muñiz
Polyphenolic compounds have attracted much interest because of their antioxidant properties and multiple applications, from food or cosmetic preservatives to free radical scavengers as therapeutic agents. Inspired by common OH substitutions in natural products, here we describe a small library of 1,2,3-triazoles disubstituted with polyphenol groups at 1,4-positions, in an attempt to correlate the number and position of hydroxyl groups in the aromatic rings with the antioxidant activity. Some compounds from this library exhibit strong radical scavenging activities in the oxygen radical absorbance capacity assay, similar to or even higher than resveratrol and other well-kwon flavonoids...
November 2, 2018: ACS Combinatorial Science
Kateryna A Tolmachova, Yurii S Moroz, Angelika Konovets, Maxim O Platonov, Oleksandr V Vasylchenko, Petro Borysko, Sergey Zozulya, Anastasia Gryniukova, Andrey V Bogolubsky, Sergey Pipko, Pavel K Mykhailiuk, Volodymyr S Brovarets, Oleksandr O Grygorenko
Multigram synthesis of (chlorosulfonyl)benzenesulfonyl fluorides is described. Selective modification of these building blocks at the sulfonyl chloride function under parallel synthesis conditions is achieved. It is shown that the reaction scope includes the use of (hetero)aromatic and electron-poor aliphatic amines (e.g., amino nitriles). Utility of the method is demonstrated by preparation of the sulfonyl fluoride library for potential use as covalent fragments, which is demonstrated by a combination of in silico and in vitro screening against trypsin as a model enzyme...
November 1, 2018: ACS Combinatorial Science
Hadassa Y Holzapfel, Alan D Stern, Mehdi Bouhaddou, Caitlin M Anglin, Danielle Putur, Sarah Comer, Marc R Birtwistle
Ultraviolet-to-infrared fluorescence is a versatile and accessible assay modality but is notoriously hard to multiplex due to overlap of wide emission spectra. We present an approach for fluorescence called multiplexing using spectral imaging and combinatorics (MuSIC). MuSIC consists of creating new independent probes from covalently linked combinations of individual fluorophores, leveraging the wide palette of currently available probes with the mathematical power of combinatorics. Probe levels in a mixture can be inferred from spectral emission scanning data...
October 30, 2018: ACS Combinatorial Science
Max Kneiß, Philipp Storm, Gabriele Benndorf, Marius Grundmann, Holger von Wenckstern
Vertical composition gradients of ternary alloy thin films find applications in numerous device structures. Up to now such gradients along the growth direction have not been realized by standard pulsed laser deposition (PLD) systems. In this study, we propose an approach based on a single elliptically segmented PLD target suited for the epitaxial growth of vertically graded layers. The composition of the thin films can be varied by a simple adjustment of the position of the PLD laser spot on the target surface...
October 26, 2018: ACS Combinatorial Science
Qiuwei Xing, Jiang Ma, Cong Wang, Yong Zhang
The properties and microstructure of (Cr, Fe, V)-(Ta, W) high-entropy films (HEFs) are studied using combinatorial strategies. The compositional library of (Cr0.33 Fe0.33 V0.33 ) x (Ta0.5 W0.5 )100- x , (0 < x < 100), HEFs are fabricated by cosputtering to discover potential photothermal conversion materials. By verifying points in the compositional library, the structure and property variation according to the atomic content of elements are carefully studied. Results indicate that the films exhibit an amorphous structure when x ranges from 86...
October 24, 2018: ACS Combinatorial Science
Robyn Collette, Yueying Wu, Agust Olafsson, Jon P Camden, Philip D Rack
The Au-Al alloy system was investigated via a combinatorial thin film sputtering method for its potential as a plasmonic material. Au x Al1- x combinatorial libraries were cosputtered from Au and Al elemental targets and the composition, phase, and dielectric function of a ∼350 nm film was determined using energy dispersive spectroscopy (EDS), grazing incidence X-ray diffraction (GIXRD), and spectroscopic ellipsometry, respectively. The phase evolution and optical properties were analyzed after annealing various compositions under a vacuum...
October 18, 2018: ACS Combinatorial Science
Wen Zhang, Xiaohui Hu, Harapriya Chakravarty, Zheng Yang, Kin Yip Tam
Warburg effect, a preference of aerobic glycolysis for energy production even in the presence of adequate oxygen, is one of the most prominent distinctions of cancer cells from their normal equivalents. Upregulated pyruvate dehydrogenase kinase 1 (PDK1) was found to dominate the pivotal switch from mitochondrial respiration to aerobic glycolysis by inactivating pyruvate dehydrogenase (PDH) in cancer cells. PDK1 inhibition may lead to an unfavorable environment for cancer cells, which presents an opportunity for anticancer therapy...
October 16, 2018: ACS Combinatorial Science
Harbil Bediaga, Sonia Arrasate, Humbert González-Díaz
Determining the target proteins of new anticancer compounds is a very important task in Medicinal Chemistry. In this sense, chemists carry out preclinical assays with a high number of combinations of experimental conditions (c j ). In fact, ChEMBL database contains outcomes of 65 534 different anticancer activity preclinical assays for 35 565 different chemical compounds (1.84 assays per compound). These assays cover different combinations of c j formed from >70 different biological activity parameters ( c0 ), >300 different drug targets ( c1 ), >230 cell lines ( c2 ), and 5 organisms of assay ( c3 ) or organisms of the target ( c4 )...
October 3, 2018: ACS Combinatorial Science
Evert Merkx, Erik van der Kolk
Understanding the behavior of combinatorially developed luminescent materials requires detailed characterization methods that have been lacking thus far. We developed a device for directly surveying the luminescent properties of thin-film libraries created through combinatorial gradient sputter deposition. Step-scan recorded excitation-, emission- and luminescence decay spectra of a thin-film library were resolved and combined with EDX measurements on the same film, relating composition to luminescent properties...
October 2, 2018: ACS Combinatorial Science
Maeling J N Tapp, Joseph M Slocik, Patrick B Dennis, Rajesh R Naik, Valeria T 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 28, 2018: ACS Combinatorial Science
Damiano Rocchi, Juan Francisco González, Jorge Gómez-Carpintero, Víctor González-Ruiz, M Antonia Martín, Vellaisamy Sridharan, J Carlos Menéndez
The three-component reaction between alkyl- or arylamines, β-ketoesters and chalcones in refluxing ethanol containing a catalytic amount of Ce(IV) ammonium nitrate allowed the construction of a large library of highly substituted dihydro-m-terphenyl derivatives containing β-alkylamino- or β-arylamino ester moieties. This process generates three new bonds and one ring and proceeds in high atom economy, having two molecules of water as the only side product. Another domino process, in which the original MCR was telescoped with a subsequent aza Michael/retro-aza Michael sequence, allowed the one-pot preparation of a library of compounds with a N-unsubstituted β-aminoester fragment...
September 24, 2018: ACS Combinatorial Science
Dennis Naujoks, Martin Weiser, Steffen Salomon, Helge Stein, Sannakaisa Virtanen, Alfred Ludwig
Two Co-based superalloy subsystems, the ternary system Co-Al-Cr and the quasi-ternary system Co-Al-Cr-W with a constant amount of 10 at. % W, were deposited as thin-film materials libraries and analyzed in terms of phase formation and oxidation behavior at 500 °C in air. By combining energy-dispersive X-ray analysis and X-ray photoelectron spectroscopy high-throughput composition measurements, a detailed evaluation of the dependence between the initial multinary metal composition and the oxide scale composition which is forming upon oxidation on the surface of the thin film is established...
October 8, 2018: 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
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
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