736 results match your criteria ACS Combinatorial Science [Journal]


Dynamical Correlations for Statistical Copolymers from High-Throughput Broad-Band Dielectric Spectroscopy.

ACS Comb Sci 2019 Feb 22. Epub 2019 Feb 22.

Department of Chemical and Biomedical Engineering , University of South Florida , Tampa , Florida 33620 , United States.

Broad-band dielectric spectroscopy (BDS) provides a powerful method of characterizing relaxation dynamics in diverse materials. Here we describe and employ a novel instrument for high-throughput broad-band dielectric spectroscopy (HTBDS) that accelerates this capability, enabling simultaneous measurements of 48 samples. This capability is based around a coaxial switching system for rapid scanning between multiple samples on the same sample stage, coordinated with shared environmental control. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00160DOI Listing
February 2019

Electrical and Structural Properties of the Partial Ternary Thin-Film System Ni-Si-B.

ACS Comb Sci 2019 Feb 21. Epub 2019 Feb 21.

High-throughput and combinatorial materials science methods were used to investigate the dependence of the work function in the Ni-Si system on the B content (0 -30 at.%). Alloying of NiSi is used to adapt its properties to suit the needs as a gate electrode material. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00175DOI Listing
February 2019

Base Controlled Three-Component Regioselective Synthesis of 2-Imino Thiazolines and 2-Thioxoimidazolin-4-ones.

ACS Comb Sci 2019 Feb 18. Epub 2019 Feb 18.

Department of Applied Chemistry , National Chiao-Tung University , 1001 Ta-Hseuh Road , Hsinchu 300-10 , Taiwan.

Base-controlled regioselective synthesis of 2-imino thiazolines and 2-thioxoimidazolin-4-ones was achieved to use a one-pot reaction between chiral amino esters, isothiocyanates, and α-bromoketones/alkyl halides. This three-component coupling reaction in acetonitrile provides 2-imino thiazolines, whereas the formation of 2-thioxoimidazolin-4-ones was observed under basic conditions at ambient temperature. The corresponding products were obtained in good to excellent yield with broad substrate scope. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00152DOI Listing
February 2019

Biophysical Characterization Platform Informs Protein Scaffold Evolvability.

ACS Comb Sci 2019 Feb 18. Epub 2019 Feb 18.

Department of Chemical Engineering and Materials Science , University of Minnesota-Twin Cities , 421 Washington Avenue Southeast, 356 Amundson Hall , Minneapolis , Minnesota 55455 , United States.

Evolving specific molecular recognition function of proteins requires strategic navigation of a complex mutational landscape. Protein scaffolds aid evolution via a conserved platform on which a modular paratope can be evolved to alter binding specificity. Although numerous protein scaffolds have been discovered, the underlying properties that permit binding evolution remain unknown. Read More

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http://pubs.acs.org/doi/10.1021/acscombsci.8b00182
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http://dx.doi.org/10.1021/acscombsci.8b00182DOI Listing
February 2019
6 Reads

Development of a Method To Prioritize Protein-Ligand Pairs on Beads Using Protein Conjugated to a Near-IR Dye.

ACS Comb Sci 2019 Feb 1. Epub 2019 Feb 1.

Department of Medicinal Chemistry and Molecular Pharmacology , Purdue University , 575 West Stadium Avenue , West Lafayette , Indiana 47907 , United States.

The development of techniques to screen one-bead-one-compound (OBOC) libraries remains a critical step in identifying small molecules that bind target proteins. While great strides have been made, there remains a need to continue to develop OBOC screening techniques that not only reliably identify hit molecules but also can distinguish poor from excellent binders in a single screen. Similarly, relatively strong binding between a small molecule and protein target is required to be considered a hit from the initial pool of screened molecules. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00165DOI Listing
February 2019

High-Throughput Screening of the Alkoxide/Oxime-Based Library: An Alternative to Organotin Compounds for the Alkoxysilane Condensation in Adhesives and Sealants.

ACS Comb Sci 2019 Feb 6. Epub 2019 Feb 6.

Total S.A. , Tour Michelet A, 24, Cours Michelet , 92069 Cedex La Défense , France.

In this work, a high-throughput screening (HTS) method was used to discover new efficient catalysts to substitute organotin compounds (DBTDL) for the cross-linking of silyl-modified polymers (SMPs). We report here on the use of our HTS method to investigate a library of alkoxide/oxime systems with different metal/ligand (M/L) ratios. Among the 156 candidates tested, 40 interesting hits were detected. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00161DOI Listing
February 2019
1 Read

Novel Cellularly Active Inhibitor Regresses DDAH1 Induced Prostate Tumor Growth by Restraining Tumor Angiogenesis through Targeting DDAH1/ADMA/NOS Pathway.

ACS Comb Sci 2019 Feb 7. Epub 2019 Feb 7.

Applied Biology , Indian Institute of Chemical Technology (CSIR-IICT) , Hyderabad , India.

Dimethylarginine dimethylaminohydrolase1 (DDAH1) inhibitors are important therapeutics by virtue of their ability to control nitric oxide (NO) production by elevating asymmetric dimethylarginine (ADMA) levels. In a screening campaign, we identified that DD1E5 (3-amino-6- tert-butyl-N-(1,3-thiazol-2-yl)-4-(trifluoromethyl)thieno[2,3- b]pyridine-2- carboxamide) inhibits the DDAH1 activity both in vitro and in cultured cells. Mechanistic studies found that DD1E5 is a competitive inhibitor (dissociation constant ( K) of 2. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00133DOI Listing
February 2019
6 Reads

Application of Glaser-Hay Diyne Coupling To Constrain N-Amino Acid Amides via a N-N Bridge.

ACS Comb Sci 2019 Feb 11. Epub 2019 Feb 11.

Department of Organic Chemistry, Faculty of Science , Palacky University , 17. Listopadu 12 , 771 46 Olomouc , Czech Republic.

We present the application of a Glaser-Hay diyne coupling for the synthesis of conformationally constrained N-amino acid amides with different diyne ring sizes. Twelve-membered rings were the smallest rings that could be prepared by this approach. We observed the formation of triethylammonium adducts in the cases of smaller (10- and 11-membered) rings. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00179DOI Listing
February 2019

Quantitative Comparison of Enrichment from DNA-Encoded Chemical Library Selections.

ACS Comb Sci 2019 Feb 23;21(2):75-82. Epub 2019 Jan 23.

FORMA Therapeutics Inc. , 500 Arsenal Street, Suite 100 , Watertown , Massachusetts 02472 , United States.

DNA-encoded chemical libraries (DELs) provide a high-throughput and cost-effective route for screening billions of unique molecules for binding affinity for diverse protein targets. Identifying candidate compounds from these libraries involves affinity selection, DNA sequencing, and measuring enrichment in a sample pool of DNA barcodes. Successful detection of potent binders is affected by many factors, including selection parameters, chemical yields, library amplification, sequencing depth, sequencing errors, library sizes, and the chosen enrichment metric. Read More

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http://pubs.acs.org/doi/10.1021/acscombsci.8b00116
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http://dx.doi.org/10.1021/acscombsci.8b00116DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6372980PMC
February 2019
4 Reads

Synthesis of Aza-acyclic Nucleoside Libraries of Purine, Pyrimidine, and 1,2,4-Triazole.

ACS Comb Sci 2019 Jan 31. Epub 2019 Jan 31.

Department of Medicine, Division of Hematology and Oncology , University of Alabama at Birmingham , NP 2540 J, 1720 Second Avenue South , Birmingham , Alabama 35294-3300 , United States.

Under the aegis of the Pilot Scale Library Program of the NIH Roadmap Initiative, a new library of propan-1-amine containing aza acyclic nucleosides was designed and prepared, and we now report a diverse set of 157 purine, pyrimidine, and 1,2,4-triazole- N-acetamide analogues. These new nucleoside analogues were prepared in a parallel high throughput solution-phase format. A set of diverse amines was reacted with several nucleobase N-propaldehydes utilizing reductive amination with sodium triacetoxyborohydride coupling to produce a small and diverse aza acyclic nucleoside library. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00136DOI Listing
January 2019
1 Read

Highly Regioselective, Acid Catalyzed, Three-Component Cascade Reaction for the Synthesis of 2-aminopyridine-Decorated Imidazo[1,2-a]pyridine.

ACS Comb Sci 2019 Jan 17. Epub 2019 Jan 17.

A highly regioselective acid-catalyzed three-component reaction of pyridin-2-amine and 3-phenylpropiolaldehyde for the construction of imidazo[1,2-a]pyridine has been developed. This strategy provides a broad range of substrates and represents an efficient approach to give various pyridin-2-amine-decorated imidazo[1,2-a]pyridine in good yields. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00149DOI Listing
January 2019
1 Read

Biginelli Reaction: Polymer Supported Catalytic Approaches.

ACS Comb Sci 2019 Feb 6. Epub 2019 Feb 6.

Department of Chemistry, P.S.G.V.P.M's SIP Arts , GBP Science and STKVS Commerce College , Shahada , Nandurbar - 425409 , India.

The Biginelli product, dihydropyrimidinone (DHPM) core, and its derivatives are of immense biological importance. There are several methods reported as modifications to the original Biginelli reaction. Among them, many involve the use of different catalysts. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00120DOI Listing
February 2019
2 Reads

Polymer-assisted Synthesis of Single and Fused Diketomorpholines.

ACS Comb Sci 2019 Jan 14. Epub 2019 Jan 14.

The synthesis of different diketomorpholines via N-acyl-3,4-dihydro-2H-1,4-oxazine-3-carboxylic acids is reported in this article. The key intermediates were prepared using a convenient solid-phase synthesis starting from polymer-supported Ser(tBu)-OH. After subsequent sulfonylation with 4-nitrobenzenesulfonyl chloride (4-Nos-Cl), alkylation with an -bromoketone, cleavage of the 4-Nos group and acylation with an -halocarboxylic acids, acid-mediated cleavage from the resin yielded dihydrooxazine-3-carboxylic acids in high crude purities. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00176DOI Listing
January 2019
1 Read

Life-Saving Threads: Advances in Textile-Based Analytical Devices.

ACS Comb Sci 2019 Feb 11. Epub 2019 Feb 11.

ARC Centre of Excellence in Electromaterials Science (ACES), AIIM Facility, Innovation Campus , University of Wollongong , New South Wales 2500 , Australia.

Novel approaches that incorporate electrofluidic and microfluidic technologies are reviewed to illustrate the translation of traditional enclosed structures into open and accessible textile based platforms. Through the utilization of on-fiber and on-textile microfluidics, it is possible to invert the typical enclosed capillary column or microfluidic "chip" platform, to achieve surface accessible efficient separations and fluid handling, while maintaining a microfluidic environment. The open fiber/textile based fluidics approach immediately provides new possibilities to interrogate, manipulate, redirect, extract, characterize, and quantify solutes and target species at any point in time during such processes as on-fiber electrodriven separations. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00126DOI Listing
February 2019
1 Read

Targeting Protein-Protein Interactions of Tyrosine Phosphatases with Microarrayed Fragment Libraries Displayed on Phosphopeptide Substrate Scaffolds.

ACS Comb Sci 2019 Jan 31. Epub 2019 Jan 31.

Molecular and Translational Sciences Division , United States Army Medical Research Institute of Infectious Diseases , Frederick , Maryland 21702 , United States.

Chemical library screening approaches that focus exclusively on catalytic events may overlook unique effects of protein-protein interactions that can be exploited for development of specific inhibitors. Phosphotyrosyl (pTyr) residues embedded in peptide motifs comprise minimal recognition elements that determine the substrate specificity of protein tyrosine phosphatases (PTPases). We incorporated aminooxy-containing amino acid residues into a 7-residue epidermal growth factor receptor (EGFR) derived phosphotyrosine-containing peptide and subjected the peptides to solution-phase oxime diversification by reacting with aldehyde-bearing druglike functionalities. Read More

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http://pubs.acs.org/doi/10.1021/acscombsci.8b00122
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http://dx.doi.org/10.1021/acscombsci.8b00122DOI Listing
January 2019
3 Reads

Bicyclic RGD Peptides with Exquisite Selectivity for the Integrin αβ Receptor Using a "Random Design" Approach.

ACS Comb Sci 2019 Jan 26. Epub 2019 Jan 26.

Pepscan Therapeutics , Zuidersluisweg 2 , 8243 RC Lelystad , The Netherlands.

We describe the identification of bicyclic RGD peptides with high affinity and selectivity for integrin αβ via high-throughput screening of partially randomized libraries. Peptide libraries (672 different compounds) comprising the universal integrin-binding sequence Arg-Gly-Asp (RGD) in the first loop and a randomized sequence XXX (X being one of 18 canonical l-amino acids) in the second loop, both enclosed by either an l- or d-Cys residue, were converted to bicyclic peptides via reaction with 1,3,5-tris(bromomethyl)benzene (T3). Screening of first-generation libraries yielded lead bicyclic inhibitors displaying submicromolar affinities for integrin αβ (e. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00144DOI Listing
January 2019
1 Read

Cellular-Based Selections Aid Yeast-Display Discovery of Genuine Cell-Binding Ligands: Targeting Oncology Vascular Biomarker CD276.

ACS Comb Sci 2019 Jan 8. Epub 2019 Jan 8.

Yeast surface display is a proven tool for the selection and evolution of ligands with novel binding activity. Selections from yeast surface display libraries against transmembrane targets are generally carried out using recombinant soluble extracellular domains. Unfortunately, these molecules may not be good models of their true, membrane-bound form for a variety of reasons. Read More

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http://pubs.acs.org/doi/10.1021/acscombsci.8b00156
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http://dx.doi.org/10.1021/acscombsci.8b00156DOI Listing
January 2019
3 Reads

Mild and Efficient Palladium-Mediated C-N Cross-Coupling Reaction between DNA-Conjugated Aryl Bromides and Aromatic Amines.

ACS Comb Sci 2019 Feb 10;21(2):69-74. Epub 2019 Jan 10.

Centro de Investigación Lilly, S. A. , 28108 Alcobendas, Madrid , Spain.

DNA-encoded library technology (ELT) has emerged in the pharmaceutical industry as a powerful tool for hit and lead generation. Over the last 10 years, a number of DNA-compatible chemical reactions have been published and used to synthesize libraries. Among the most commonly used reactions in medicinal chemistry is the C-N bond formation, and its application to DNA-encoded library technology affords an alternative approach to identify high-affinity binders for biologically relevant protein targets. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00142DOI Listing
February 2019
2 Reads

Post Glycosylation Diversification (PGD): An Approach for Assembling Collections of Glycosylated Small Molecules.

ACS Comb Sci 2019 Jan 4. Epub 2019 Jan 4.

Many small molecule natural products with antibiotic and antiproliferative activity are adorned with a carbohydrate residue as part of their molecular structure. The carbohydrate moiety can act to mediate key interactions with the target, attenuate physicochemical properties, or both. Facile incorporation of a carbohydrate group on de novo small molecules would enable these valuable properties to be leveraged in the evaluation of focused compound libraries. Read More

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http://pubs.acs.org/doi/10.1021/acscombsci.8b00139
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http://dx.doi.org/10.1021/acscombsci.8b00139DOI Listing
January 2019
2 Reads

Chemo-diversification of plant extracts using a generic bromination reaction and monitoring by metabolite profiling.

ACS Comb Sci 2019 Jan 4. Epub 2019 Jan 4.

A generic procedure for direct bromination of polyphenol in crude plant extracts was developed in order to generate multiple 'unnatural' halogenated natural products for further bioassay evaluation. To better control the halogenation procedure, the bromination was optimized with a flavonoid standards and the reactions were monitored by HPLC-PDA coupled to the evaporative light scattering detection (ELSD). ELSD detection was successfully used for a relative yield estimation of the compounds obtained. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00132DOI Listing
January 2019
5 Reads

Advances in the Solid-Phase Synthesis of Pyrimidine Derivatives.

ACS Comb Sci 2019 Feb 17;21(2):35-68. Epub 2019 Jan 17.

School of Chemical Sciences , Mahatma Gandhi University , Kottayam , Kerala 686560 , India.

This Review describes the existing synthetic approaches for the solid-phase synthesis (SPS) of differently substituted and fused pyrimidine derivatives. These synthetic strategies are classified on the basis of the different synthetic routes leading to the particular type of pyrimidine heterocycle formed. The Review discusses the application of a variety of polystyrene derived supports for the construction of pyrimidine rings. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00172DOI Listing
February 2019
1 Read

Exploration of Catalytic Nucleic Acids on Porphyrin Metalation and Peroxidase Activity by in Vitro Selection of Aptamers for N-Methyl Mesoporphyrin IX.

ACS Comb Sci 2019 Feb 9;21(2):83-89. Epub 2019 Jan 9.

CAS Key Laboratory of Nano-Bio Interface, Suzhou Institute of Nano-Tech and Nano-Bionics , Chinese Academy of Sciences , Suzhou 215123 , China.

To develop a novel light-up probe and DNAzyme, we selected aptamers for N-methyl mesoporphyrin IX (NMM), a common fluorogenic analogue of coenzyme hemin, by a modified affinity chromatography-based systematic evolution of ligands by exponential enrichment (SELEX). Two truncated aptamers Nm1 and Nm2 with low micromolar dissociation constants (0.75 and 13. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00129DOI Listing
February 2019
2 Reads

FTIR Spectroscopy Suggests a Revised Mode of Action for the Cationic Side-Chain Effect of Ionic Liquids.

ACS Comb Sci 2019 Feb 7;21(2):90-97. Epub 2019 Jan 7.

Functional Microbiology, Institute of Microbiology, Department of Pathobiology , University of Veterinary Medicine , Veterinaerplatz 1 , 1210 Vienna , Austria.

Over the past decades, ionic liquids (ILs) have gained considerable attention from the scientific community because of their versatile and designable properties. As a result, there are numerous IL applications, not only in organic synthesis, catalysis, or extraction but also as active pharmaceutical ingredients or novel antimicrobials. While considerable effort has been put into developing quantitative structure-activity relationship (QSAR) models for IL toxicity prediction, little is known about their actual mode of action. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00141DOI Listing
February 2019
3 Reads

Synthesis of D-ring annulated pyridosteroids from β-formyl enamides and their biological evaluations.

ACS Comb Sci 2018 Dec 21. Epub 2018 Dec 21.

Herein we report the synthesis of a novel class of substituted androst[17,16-b]pyridines (pyridosteroids) from the reaction of β-formyl enamides with alkynes in high yields. The optimized reaction protocol was extended to acyclic and cyclic β-formyl enamides to afford non-steroidal pyridines. Cell survival assay of all compounds were carried against prostate cancer PC-3 cells wherein 3-hydroxy-5-en-2',3'-dicarbethoxy-androst[17,16-b]pyridine showed the highest cytotoxic activity. Read More

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http://pubs.acs.org/doi/10.1021/acscombsci.8b00140
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http://dx.doi.org/10.1021/acscombsci.8b00140DOI Listing
December 2018
5 Reads

Multicomponent approach to a library of N-substituted γ-lactams.

ACS Comb Sci 2018 Dec 18. Epub 2018 Dec 18.

The γ-lactam motif is often found in naturally occurring compounds with diverse biological activities. We prepared a 28-member library of N-substituted γ-lactams following a single-pot, three-component Ugi reaction comprising bifunctional building block, L-glutamic acid methyl ester. Reaction tolerates structurally diverse carbonyl and isocyanide components providing a robust access to functionalized γ-lactams. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00147DOI Listing
December 2018
1 Read

Combinatorial Peptide Array Synthesis Based on Microfluidic Impact Printing.

ACS Comb Sci 2018 Dec 6. Epub 2018 Dec 6.

In this paper, a novel inkjet printing technique, micro impact printing (MI printing), is applied for the first time to combinatorial peptide array synthesis on amine functionalized micro disc arrays through standard Fmoc chemistry. MI printing shows great advantages in combinatorial peptide array synthesis compared with other printing techniques, including 1) a disposable cartridge; 2) a small spot size (80 μm) increases array density; 3) minimal loading volume (0.6 μL) and dead volume (<0. Read More

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http://pubs.acs.org/doi/10.1021/acscombsci.8b00125
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http://dx.doi.org/10.1021/acscombsci.8b00125DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6335607PMC
December 2018
15 Reads

Traceless solid-phase synthesis of 1'H-spiro[pyrrolidine-3,2'-quinazolin]-2-ones and 1'H-spiro[piperidine-3,2'-quinazolin]-2-ones via lactamization of 1,2-dihydroquinazoline-2-carboxylates.

ACS Comb Sci 2018 Nov 28. Epub 2018 Nov 28.

We present the solid-phase synthesis of 1,2-dihydroquinazoline-2-carboxylate derivatives with a quaternary carbon in position 2 and their subsequent cyclization in solution into compounds with unique 3D architectures and pharmacological relevance - spiroquinazolines, namely, 1'H-spiro[pyrrolidine-3,2'-quinazolin]-2-ones and 1'H-spiro[piperidine-3,2'-quinazolin]-2-ones. Acyclic precursors were prepared from commercially available building blocks: protected amino acids (2,4-diaminobutyric acid and ornithine), 2-nitrobenzensulfonyl chlorides and α-bromoacetophenones. The crucial step of the synthesis was a base-mediated tandem reaction including C-arylation followed by cyclization into indazole oxides, and the formation of a 5-membered heterocycle was accomplished by ring expansion into quinazolines. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00145DOI Listing
November 2018
1 Read

Quantitative Single-Cell Analysis of Isolated Cancer Cells with a Microwell Array.

ACS Comb Sci 2019 Feb 13;21(2):98-104. Epub 2018 Dec 13.

Center for Biomaterials, Biomedical Research Institute , Korea Institute of Science and Technology (KIST) , 5 Hwarang-ro 14-gil , Seongbuk-gu, Seoul 02792 , Republic of Korea.

The heterogeneous nature of tumor-cell populations suggests that quantitative analysis at the single-cell level may provide better insights into cancer biology. Specifically, detection of multiple biomarkers from a single cell offers important initial information about cellular behavior. However, conventional approaches limit biomarker detection at the single-cell level. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00151DOI Listing
February 2019
1 Read

Sea Urchin Embryo Model As a Reliable in Vivo Phenotypic Screen to Characterize Selective Antimitotic Molecules. Comparative evaluation of Combretapyrazoles, -isoxazoles, -1,2,3-triazoles, and -pyrroles as Tubulin-Binding Agents.

ACS Comb Sci 2018 Nov 29. Epub 2018 Nov 29.

N. D. Zelinsky Institute of Organic Chemistry RAS , 47 Leninsky Prospect , 119991 Moscow , Russian Federation.

A series of both novel and reported combretastatin analogues, including diarylpyrazoles, -isoxazoles, -1,2,3-triazoles, and -pyrroles, were synthesized via improved protocols to evaluate their antimitotic antitubulin activity using in vivo sea urchin embryo assay and a panel of human cancer cells. A systematic comparative structure-activity relationship studies of these compounds were conducted. Pyrazoles 1i and 1p, isoxazole 3a, and triazole 7b were found to be the most potent antimitotics across all tested compounds causing cleavage alteration of the sea urchin embryo at 1, 0. Read More

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http://pubs.acs.org/doi/10.1021/acscombsci.8b00113
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http://dx.doi.org/10.1021/acscombsci.8b00113DOI Listing
November 2018
7 Reads

Combating a Master Manipulator: Staphylococcus aureus Immunomodulatory Molecules as Targets for Combinatorial Drug Discovery.

ACS Comb Sci 2018 Nov 8. Epub 2018 Nov 8.

Department of Pharmaceutical Engineering, School of Chemistry, Chemical Engineering and Life Science , Wuhan University of Technology , 205 Luoshi Road , Wuhan 430070 , Hubei , P. R. China.

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. Read More

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http://pubs.acs.org/doi/10.1021/acscombsci.8b00088
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http://dx.doi.org/10.1021/acscombsci.8b00088DOI Listing
November 2018
9 Reads

Small Library of Triazolyl Polyphenols Correlating Antioxidant Activity and Stability with Number and Position of Hydroxyl Groups.

ACS Comb Sci 2018 Dec 2;20(12):694-699. Epub 2018 Nov 2.

Instituto de Química Médica (IQM-CSIC) , Juan de la Cierva 3 , 28006 Madrid , Spain.

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. Read More

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http://pubs.acs.org/doi/10.1021/acscombsci.8b00118
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http://dx.doi.org/10.1021/acscombsci.8b00118DOI Listing
December 2018
6 Reads

(Chlorosulfonyl)benzenesulfonyl Fluorides-Versatile Building Blocks for Combinatorial Chemistry: Design, Synthesis and Evaluation of a Covalent Inhibitor Library.

ACS Comb Sci 2018 Nov 1;20(11):672-680. Epub 2018 Nov 1.

National Taras Shevchenko University of Kyiv, Volodymyrska Street 60 , Kyiv 01601 , Ukraine.

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. Read More

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http://pubs.acs.org/doi/10.1021/acscombsci.8b00130
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http://dx.doi.org/10.1021/acscombsci.8b00130DOI Listing
November 2018
4 Reads

High-Throughput Screening Solar-Thermal Conversion Films in a Pseudobinary (Cr, Fe, V)-(Ta, W) System.

ACS Comb Sci 2018 Nov 24;20(11):602-610. Epub 2018 Oct 24.

Beijing Advanced Innovation Center for Materials Genome Engineering , Beijing 100083 , China.

The properties and microstructure of (Cr, Fe, V)-(Ta, W) high-entropy films (HEFs) are studied using combinatorial strategies. The compositional library of (CrFeV) (TaW), (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. Read More

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http://pubs.acs.org/doi/10.1021/acscombsci.8b00055
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http://dx.doi.org/10.1021/acscombsci.8b00055DOI Listing
November 2018
3 Reads

Combinatorial Material Science and Strain Engineering Enabled by Pulsed Laser Deposition Using Radially Segmented Targets.

ACS Comb Sci 2018 Nov 26;20(11):643-652. Epub 2018 Oct 26.

Felix Bloch Institute for Solid State Physics , Universität Leipzig , Leipzig , Germany.

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. Read More

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http://pubs.acs.org/doi/10.1021/acscombsci.8b00100
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http://dx.doi.org/10.1021/acscombsci.8b00100DOI Listing
November 2018
5 Reads

Identification of Novel Pyruvate Dehydrogenase Kinase 1 (PDK1) Inhibitors by Kinase Activity-Based High-Throughput Screening for Anticancer Therapeutics.

ACS Comb Sci 2018 Nov 23;20(11):660-671. Epub 2018 Oct 23.

Cancer Centre, Faculty of Health Sciences , University of Macau , Taipa , Macau , China.

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. Read More

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http://pubs.acs.org/doi/10.1021/acscombsci.8b00104
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http://dx.doi.org/10.1021/acscombsci.8b00104DOI Listing
November 2018
7 Reads

Fluorescence Multiplexing with Spectral Imaging and Combinatorics.

ACS Comb Sci 2018 Nov 30;20(11):653-659. Epub 2018 Oct 30.

Department of Pharmacological Sciences , Icahn School of Medicine at Mount Sinai , New York , New York 10029 , United States.

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. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00101DOI Listing
November 2018
2 Reads

Combinatorial Thin Film Sputtering Au Al Alloys: Correlating Composition and Structure with Optical Properties.

ACS Comb Sci 2018 Nov 18;20(11):633-642. Epub 2018 Oct 18.

Department of Materials Science and Engineering , University of Tennessee , Knoxville , Tennessee 37996 , United States.

The Au-Al alloy system was investigated via a combinatorial thin film sputtering method for its potential as a plasmonic material. Au Al 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. Read More

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http://pubs.acs.org/doi/10.1021/acscombsci.8b00091
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http://dx.doi.org/10.1021/acscombsci.8b00091DOI Listing
November 2018
2 Reads

Method for the Detailed Characterization of Cosputtered Inorganic Luminescent Material Libraries.

ACS Comb Sci 2018 Nov 16;20(11):595-601. Epub 2018 Oct 16.

Luminescence Materials , Delft University of Technology , Mekelweg 15 , 2629 JB Delft , The Netherlands.

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. Read More

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http://pubs.acs.org/doi/10.1021/acscombsci.8b00068
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http://dx.doi.org/10.1021/acscombsci.8b00068DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6234486PMC
November 2018
6 Reads

Three-Component Synthesis of a Library of m-Terphenyl Derivatives with Embedded β-Aminoester Moieties.

ACS Comb Sci 2018 Oct 8. Epub 2018 Oct 8.

Unidad de Química Orgánica y Farmacéutica, Departamento de Química en Ciencias Farmacéuticas, Facultad de Farmacia , Universidad Complutense , 28040 Madrid , Spain.

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. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00137DOI Listing
October 2018
5 Reads

PTML Combinatorial Model of ChEMBL Compounds Assays for Multiple Types of Cancer.

ACS Comb Sci 2018 Nov 3;20(11):621-632. Epub 2018 Oct 3.

Department of Organic Chemistry II , University of Basque Country UPV/EHU , 48940 , Leioa , Spain.

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 ). In fact, ChEMBL database contains outcomes of 65 534 different anticancer activity preclinical assays for 35 565 different chemical compounds (1. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00090DOI Listing
November 2018
3 Reads

Combinatorial Study on Phase Formation and Oxidation in the Thin Film Superalloy Subsystems Co-Al-Cr and Co-Al-Cr-W.

ACS Comb Sci 2018 Nov 8;20(11):611-620. Epub 2018 Oct 8.

Institute for Materials , Ruhr-Universität Bochum , 44780 Bochum , Germany.

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. Read More

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http://pubs.acs.org/doi/10.1021/acscombsci.8b00078
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http://dx.doi.org/10.1021/acscombsci.8b00078DOI Listing
November 2018
8 Reads

Ring-Opening of Indoles: An Unconventional Route for the Transformation of Indoles to 1 H-Pyrazoles Using Lewis Acid.

ACS Comb Sci 2018 Oct 14;20(10):573-578. Epub 2018 Sep 14.

Department of Chemistry , Indian Institute of Technology Guwahati , Guwahati , Assam 781039 , India.

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. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00071DOI Listing
October 2018
1 Read

Competition-Enhanced Ligand Selection to Identify DNA Aptamers.

ACS Comb Sci 2018 Oct 28;20(10):585-593. Epub 2018 Sep 28.

Materials & Manufacturing Directorate, Soft Matter Materials Branch , Air Force Research Laboratory , Wright-Patterson AFB , Ohio 45433 , United States.

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. In this study, 25 aptamers were identified against a gold surface via CompELS and evaluated to identify patterns in primary structures and predicted secondary structures. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00048DOI Listing
October 2018
6 Reads

An Engineered Sso7d Variant Enables Efficient Magnetization of Yeast Cells.

ACS Comb Sci 2018 Oct 11;20(10):579-584. Epub 2018 Sep 11.

Department of Chemical and Biomolecular Engineering , North Carolina State University , Box 7905, Engineering Building I , Raleigh , North Carolina 27695 , United States.

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. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00084DOI Listing
October 2018
3 Reads

Overcoming Site Heterogeneity In Search of Metal Nanocatalysts.

ACS Comb Sci 2018 Oct 11;20(10):567-572. Epub 2018 Sep 11.

Department of Chemical Engineering , Virginia Polytechnic Institute and State University , Blacksburg , Virginia 24061 , United States.

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 CN and free formation energies of oxygen species (e. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00070DOI Listing
October 2018
3 Reads

Materials Functionalization with Multicomponent Reactions: State of the Art.

ACS Comb Sci 2018 Sep 27;20(9):499-528. Epub 2018 Aug 27.

Faculty of Chemistry , Shahid Beheshti University , G. C., P.O. Box 19396-4716, Tehran 1983963113 , Iran.

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. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00072DOI Listing
September 2018
4 Reads

Combinatorial Synthesis and High-Throughput Characterization of Fe-V-O Thin-Film Materials Libraries for Solar Water Splitting.

ACS Comb Sci 2018 Sep 20;20(9):544-553. Epub 2018 Aug 20.

Chair for MEMS Materials , Institute for Materials, Ruhr-Universität Bochum , 44801 Bochum , Germany.

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 FeVO to FeVO ) and thickness gradients (from 140 to 425 nm). Read More

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http://pubs.acs.org/doi/10.1021/acscombsci.8b00030
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http://dx.doi.org/10.1021/acscombsci.8b00030DOI Listing
September 2018
8 Reads

Polymer-Supported Syntheses of Heterocycles Bearing Oxazine and Thiazine Scaffolds.

ACS Comb Sci 2018 Sep 1;20(9):529-543. Epub 2018 Aug 1.

Institute of Molecular and Translational Medicine, Faculty of Medicine and Dentistry , Palacký University , Hněvotínská 5 , 779 00 , Olomouc , Czech Republic.

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. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00076DOI Listing
September 2018
6 Reads

Development of Biphasic Formulations for Use in Electrowetting-Based Liquid Lenses with a High Refractive Index Difference.

ACS Comb Sci 2018 Sep 22;20(9):554-566. Epub 2018 Aug 22.

Corning Technology Center-Lyon , 24 rue Jean Baldassini , 69007 Lyon , France.

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. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00042DOI Listing
September 2018
11 Reads

Poly-adenine-Coupled LAMP Barcoding to Detect Apple Scar Skin Viroid.

ACS Comb Sci 2018 Aug 20;20(8):472-481. Epub 2018 Jul 20.

School of Biological Sciences , Chungbuk National University , 1 Chungdae-Ro , Seowon-Gu, Cheongju 28644 , South Korea.

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 10 copies of cDNA-ASSVd within 30 min. Read More

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http://dx.doi.org/10.1021/acscombsci.8b00022DOI Listing
August 2018
23 Reads