833 results match your criteria Acs Combinatorial Science[Journal]


Scaffolding-induced property modulation of chemical space.

ACS Comb Sci 2020 May 22. Epub 2020 May 22.

Physicochemical property switching of chemical space is of great importance for optimization of compounds, for example for biological activity. Cyclization is a key method to control 3D and other properties. A two-step approach, which in-volves a multicomponent reaction followed by cyclization, is reported to achieve the transition from basic moieties to charge neutral cyclic derivatives. Read More

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http://dx.doi.org/10.1021/acscombsci.0c00072DOI Listing

Electrochemical Screening of Metallic ORR Catalyst Thin Films Using Getter Co-Sputtering.

ACS Comb Sci 2020 May 19. Epub 2020 May 19.

Current commercial fuel cells operate in acidic media where Pt-containing compositions have been shown to be the best oxygen reduction reaction (ORR) electrocatalysts, due to their facile reaction kinetics and long-term stability under operating conditions. However, with the development of alkaline membranes, alkaline fuel cells have become a potentially viable alternative that offers the possibility of using Pt-free (precious metal-free) electrocatalysts. However, the search for better electrocatalysts can be very effort-consuming, if we intend to test every potential bi- or tri-metallic combination. Read More

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http://dx.doi.org/10.1021/acscombsci.0c00005DOI Listing

Direct, Competitive Comparison of Linear, Monocyclic, and Bicyclic Libraries Using mRNA Display.

ACS Comb Sci 2020 May 17. Epub 2020 May 17.

Department of Chemistry, Virginia Commonwealth University, 1001 West Main Street, Richmond, 23284, Virginia, United States.

Peptide macrocyclization is typically associated with the development of higher affinity and more protease stable protein ligands, and, as such, is an important tool in peptide drug discovery. Yet, within the context of a diverse library, does cyclization give inherent advantages over linear peptides? Here, we used mRNA display to create a peptide library of diverse ring sizes and topologies (monocyclic, bicyclic, and linear). Several rounds of in vitro selection against streptavidin were performed and the winning peptide sequences were analyzed for their binding affinities and overall topologies. Read More

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http://dx.doi.org/10.1021/acscombsci.0c00016DOI Listing

Targeting the Dimerization of the Main Protease of Coronaviruses: A Potential Broad-Spectrum Therapeutic Strategy.

ACS Comb Sci 2020 May 27. Epub 2020 May 27.

Department of Chemistry, Faculty of Basic and Applied Sciences, Sri Guru Granth Sahib World University, Fatehgarh Sahib-140406, Punjab, India.

A new coronavirus (CoV) caused a pandemic named COVID-19, which has become a global health care emergency in the present time. The virus is referred to as SARS-CoV-2 (severe acute respiratory syndrome-coronavirus-2) and has a genome similar (∼82%) to that of the previously known SARS-CoV (SARS coronavirus). An attractive therapeutic target for CoVs is the main protease (M) or 3-chymotrypsin-like cysteine protease (3CL), as this enzyme plays a key role in polyprotein processing and is active in a dimeric form. Read More

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http://dx.doi.org/10.1021/acscombsci.0c00058DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7252589PMC

Development of High-Throughput Methods for Sodium-Ion Battery Cathodes.

ACS Comb Sci 2020 May 22. Epub 2020 May 22.

Department of Chemistry, McGill University, Montreal, H3A 0B8, Canada.

Combinatorial synthesis of Li-ion batteries has proven extremely powerful in screening complex compositional spaces for next-generation materials. To date, no Na-ion counterpart exists wherein Na-ion cathodes can be synthesized in such a way to be comparable to that obtained in bulk synthesis. Herein, we develop a synthesis route wherein hundreds of milligram-scale powder samples can be made in a total time of 3 days. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00181DOI Listing

Combinatorial Synthesis of Oxysulfides in the Lanthanum-Bismuth-Copper System.

ACS Comb Sci 2020 May 13. Epub 2020 May 13.

Joint Center for Artificial Photosynthesis, California Institute of Technology; Pasadena, California 91125, United States.

Establishing synthesis methods for a target material constitutes a grand challenge in materials research, which is compounded with use-inspired specifications on the format of the material. Solar photochemistry using thin film materials is a promising technology for which many complex materials are being proposed, and the present work describes application of combinatorial methods to explore the synthesis of predicted La-Bi-Cu oxysulfide photocathodes, in particular alloys of LaCuOS and BiCuOS. The variation in concentration of three cations and two anions in thin film materials, and crystallization thereof, is achieved by a combination of reactive sputtering and thermal processes including reactive annealing and rapid thermal processing. Read More

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http://dx.doi.org/10.1021/acscombsci.0c00015DOI Listing

Experimental and Theoretical Investigation on Phase Formation and Mechanical Properties in Cr-Co-Ni Alloys Processed Using a Novel Thin-Film Quenching Technique.

ACS Comb Sci 2020 May 28;22(5):232-247. Epub 2020 Apr 28.

Institute for Materials, Ruhr University Bochum, Universitätsstr. 150, 44801 Bochum, Germany.

The Cr-Co-Ni system was studied by combining experimental and computational methods to investigate phase stability and mechanical properties. Thin-film materials libraries were prepared and quenched from high temperatures up to 700 °C using a novel quenching technique. It could be shown that a wide A1 solid solution region exists in the Cr-Co-Ni system. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00170DOI Listing

Optimized Multimetal Sensitized Phosphor for Enhanced Red Up-Conversion Luminescence by Machine Learning.

ACS Comb Sci 2020 May 26;22(5):285-296. Epub 2020 Apr 26.

Engineering Research Center of Molecular and Neuro Imaging, Ministry of Education, School of Life Science and Technology, Xidian University, Xi'an, Shaanxi 710071, China.

In this research, machine learning including the genetic algorithm (GA) and support vector machine (SVM) algorithm is used to solve the "low up-conversion luminescence (UCL) intensity" problem in order to find the optimal phosphor with enhanced red UCL emission using multielement K/Li/Mn metal modulation. Compared with the first generation of phosphors, the best phosphors' fluorescence intensity occurs in the third generation optimized by the GA, with a stronger brightness (4.91-fold), a higher relative quantum yield (6. Read More

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http://dx.doi.org/10.1021/acscombsci.0c00035DOI Listing

Magnetic Bead-Immobilized Mammalian Cells Are Effective Targets to Enrich Ligand-Displaying Yeast.

ACS Comb Sci 2020 May 27;22(5):274-284. Epub 2020 Apr 27.

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

Yeast surface display empowers selection of protein binding ligands, typically using recombinant soluble antigens. However, ectodomain fragments of transmembrane targets may fail to recapitulate their true, membrane-bound form. Direct selections against adhered mammalian cells empower enrichment of genuine binders yet benefit from high target expression, robustly adherent mammalian cells, and nanomolar affinity ligands. Read More

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http://dx.doi.org/10.1021/acscombsci.0c00036DOI Listing

Immobilized Carbodiimide Assisted Flow Combinatorial Protocol to Facilitate Amide Coupling and Lactamization.

ACS Comb Sci 2020 May 22;22(5):255-267. Epub 2020 Apr 22.

School of Science, Western Sydney University, Locked Bag, Penrith South DC, Sydney, New South Wales 1797, Australia.

Through a screen of over one hundred and 30 permutations of reaction temperatures, solvents, carbodiimide resins, and carbodiimide molar equivalences, in the presence, absence, or combination of diisopropylamine and benzotriazole additives, a convenient and first reported carbodiimide polymer-assisted flow approach to effect amide coupling and lactamization was developed. The protocol entails injecting a single solution (1:9 dimethylformamide: dichloromethane) containing a carboxylic acid and an amine or linear peptide sequence into a continuous stream of dichloromethane. The protocol remained viable in the absence of base, did not require carboxylate preactivation which, and in concert with minimal workup requirements, enabled the isolation of products in high yields. Read More

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http://dx.doi.org/10.1021/acscombsci.0c00001DOI Listing

Ce(OTf)-Catalyzed Multicomponent Reaction of Alkynyl Carboxylic Acids, -Butyl Isocyanide, and Azides for the Assembly of Triazole-Oxazole Derivatives.

ACS Comb Sci 2020 May 20;22(5):268-273. Epub 2020 Apr 20.

National Demonstration Center for Experimental Chemistry Education, Hunan Engineering Laboratory for Analyse and Drugs Development of Ethnomedicine in Wuling Mountains, Jishou University, Jishou 416000, People's Republic of China.

Cerium(III) triflate-catalyzed multicomponent reactions between alkynyl carboxylic acids, -butyl isocyanide, and organic azides have been developed. In the presence of Ce(OTf) (10 mol %), the cascade reaction of one molecule of alkynyl carboxylic acid with three molecules of -butyl isocyanides proceeds chemoselectively and regioselectively via a triple and ordered isocyanide insertion process at room temperature, and then the cesium-catalyzed [3 + 2] cycloaddtion reaction between the resulted alkynyl oxazole and organic azides was further initiated by the temperature elevation (100 °C), thereby leading to multisubstituted triazole-oxazole derivatives in practical, time-saving, one-pot operations. Furthermore, some of the synthesized target compounds showed potential anticancer activities against MGC803 (human gastric cancer cell) with IC values below 20 μmol L. Read More

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http://dx.doi.org/10.1021/acscombsci.0c00012DOI Listing

In Vitro Construction of Large-scale DNA Libraries from Fragments Containing Random Regions using Deoxyinosine-containing Oligonucleotides and Endonuclease V.

ACS Comb Sci 2020 04 26;22(4):165-171. Epub 2020 Mar 26.

Graduate School of Science and Engineering, Saitama University, 255 Shimo-okubo, Sakura-ku, Saitama City, 338-8570, Japan.

Efficient and precise construction of DNA libraries is a fundamental starting point for directed evolution of polypeptides. Recently, several in vitro selection methods have been reported that do not rely on cells for protein expression, where peptide libraries in the order of 10 species are used for in vitro affinity selection. To maximize their potential, simple yet versatile construction of DNA libraries from several fragments containing random regions without bacterial transformation is essential. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00167DOI Listing

In Vitro Identification of the Hamiltonian Cycle Using a Circular Structure Assisted DNA Computer.

ACS Comb Sci 2020 May 6;22(5):225-231. Epub 2020 Apr 6.

Department of Chemical Engineering, Indian Institute of Technology Delhi, New Delhi 110016, India.

Adleman's illustration of molecular computing using DNA paved the way toward an entirely new direction of computing (Adleman, L. M. 1994, 266, 1021). Read More

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http://dx.doi.org/10.1021/acscombsci.9b00150DOI Listing

Development of Mischmetal-Fe-Co-B Permanent Magnet Alloys via High-Throughput Methods.

ACS Comb Sci 2020 May 6;22(5):248-254. Epub 2020 Apr 6.

The Critical Materials Institute, Ames Laboratory (U.S. Department of Energy), Ames, Iowa 50011, United States.

Additive manufacturing synthesis using laser engineered net shaping (LENS) is utilized to rapidly print libraries of mischmetal (MM = La, Ce, Nd, and Pr) containing RTMB alloys (R = MM + separated Nd and TM = Fe and Co) enabling robust evaluation of physical properties over a wide composition range. High-throughput characterization of the magnetic and thermal properties are used to identify compositions for potential high-temperature, high-performance permanent magnets with reduced critical rare-earth elements. Improved Curie temperature ( ∼ 450 °C) is obtained with substitution of Fe by Co in pseudoternary RTMB alloys. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00190DOI Listing

High-Throughput Experimentation and Continuous Flow Evaluation of Nucleophilic Aromatic Substitution Reactions.

ACS Comb Sci 2020 04 16;22(4):184-196. Epub 2020 Mar 16.

Department of Chemistry, Purdue University, Bindley Bioscience Center, 1203 West State Street, West Lafayette, Indiana 47907, United States.

Nucleophilic aromatic substitution (SAr) reactions were optimized using high-throughput experimentation techniques for execution under flow conditions. A total of 3072 unique reactions were evaluated with an analysis time of ∼3.5 s per reaction using a system that combines a liquid handling robot for reaction mixture preparation with desorption electrospray ionization (DESI) mass spectrometry (MS) for analysis. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00212DOI Listing

Static Combinatorial Chemistry: A High-Pressure Approach to the Synthesis of Macrocyclic Benzoamide Libraries.

ACS Comb Sci 2020 04 20;22(4):213-221. Epub 2020 Mar 20.

Institute of Organic Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 01-224 Warsaw, Poland.

We investigated the yield and distribution of macrocyclic products formed in combinatorial libraries (CLs) obtained via double-amidation reactions of methyl diesters with α,ω-diamines. The application of the static combinatorial chemistry (SCC) approach allowed us to generate a large number of macrocyclic diamides and tetraamides in single experiments. We show that high-pressure conditions accelerate the macrocyclization process but also have a great impact on the distribution of macrocyclic products in the presented libraries, promoting the formation of macrocyclic compounds and eliminating the linear ones. Read More

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http://dx.doi.org/10.1021/acscombsci.0c00024DOI Listing

High-Throughput Synthesis and Screening of Rapidly Degrading Polyanhydride Nanoparticles.

ACS Comb Sci 2020 04 11;22(4):172-183. Epub 2020 Mar 11.

Department of Chemical and Biological Engineering and Nanovaccine Institute, Iowa State University, Ames, Iowa 50011, United States.

Combinatorial techniques can accelerate the discovery and development of polymeric nanodelivery devices by pairing high-throughput synthesis with rapid materials characterization. Biodegradable polyanhydrides demonstrate tunable release, high cellular internalization, and dose sparing properties when used as nanodelivery devices. This nanoparticle platform shows promising potential for small molecule drug delivery, but the pace of understanding and rational design of these nanomedicines is limited by the low throughput of conventional characterization. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00162DOI Listing

Combined Spatially Resolved Characterization of Antireflection and Antisoiling Coatings for PV Module Glass.

ACS Comb Sci 2020 04 11;22(4):197-203. Epub 2020 Mar 11.

SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States.

Characterization of photovoltaic (PV) module materials throughout different stages of service life is crucial to understanding and improving the durability of these materials. Currently the large-scale of PV modules (>1 m) is imbalanced with the small-scale of most materials characterization tools (≤1 cm). Furthermore, understanding degradation mechanisms often requires a combination of multiple characterization techniques. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00213DOI Listing

Critical Evaluation of Photo-cross-linking Parameters for the Implementation of Efficient DNA-Encoded Chemical Library Selections.

ACS Comb Sci 2020 04 6;22(4):204-212. Epub 2020 Mar 6.

Philochem AG, 8112 Otelfingen, Switzerland.

The growing importance of DNA-encoded chemical libraries (DECLs) as tools for the discovery of protein binders has sparked an interest for the development of efficient screening methodologies, capable of discriminating between high- and medium-affinity ligands. Here, we present a systematic investigation of selection methodologies, featuring a library displayed on single-stranded DNA, which could be hybridized to a complementary oligonucleotide carrying a diazirine photoreactive group. Model experiments, performed using ligands of different affinity to carbonic anhydrase IX, revealed a recovery of preferential binders up to 10%, which was mainly limited by the highly reactive nature of carbene intermediates generated during the photo-cross-linking process. Read More

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http://dx.doi.org/10.1021/acscombsci.0c00023DOI Listing

Thin-Film Microtensile-Test Structures for High-Throughput Characterization of Mechanical Properties.

ACS Comb Sci 2020 03 24;22(3):142-149. Epub 2020 Feb 24.

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

A photolithographic process for the rapid fabrication of thin-film tensile-test structures is presented. The process is applicable to various physical vapor deposition techniques and can be used for the combinatorial fabrication of thin-film tensile-test structure materials libraries for the high-throughput characterization of mechanical properties. The functionality of the fabrication process and the feasibility of performing high-quality measurements with these structures are demonstrated with Cu tensile-test structures. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00182DOI Listing

Diversity-Oriented Library Synthesis from Steviol and Isosteviol-Derived Scaffolds.

ACS Comb Sci 2020 03 17;22(3):150-155. Epub 2020 Feb 17.

Department of Medicinal Chemistry and Institute for Therapeutics Discovery and Development, College of Pharmacy, University of Minnesota, 717 Delaware Street Southeast, Minneapolis, Minnesota 55414, United States.

The readily available natural product stevioside provides a unique diterpene core structure that can be explored for small molecule library development by diversity-oriented synthesis and functional group transformations. Validation arrays were prepared from steviol, isosteviol, and related analogues, derived from stevioside, to produce over 90 compounds. These compounds were submitted to the NIH Molecular Libraries Small Molecule Repository for screening in the Molecular Libraries Screening Center Network. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00186DOI Listing

Design of an Automated Reagent-Dispensing System for Reaction Screening and Validation with DNA-Tagged Substrates.

ACS Comb Sci 2020 03 27;22(3):101-108. Epub 2020 Feb 27.

TU Dortmund University, Department of Chemical and Biochemical Engineering, Laboratory of Equipment Design, Emil-Figge-Strasse 68, 44227 Dortmund, Germany.

Laboratory automation strategies have vast potential for accelerating discovery processes. They enable higher efficiency and throughput for time-consuming screening procedures and reduce error-prone manual steps. Automating repetitive procedures can for instance support chemists in optimizing chemical reactions. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00207DOI Listing

Palladium-Catalyzed Cascade Reactions of δ-Ketonitriles with Arylboronic Acids: Synthesis of Pyridines.

ACS Comb Sci 2020 03 14;22(3):114-119. Epub 2020 Feb 14.

College of Chemistry & Materials Engineering, Wenzhou University, Wenzhou 325035, P. R. China.

This study presents the first example of the Pd-catalyzed cascade reactions of 5-oxohexanenitrile with arylboronic acids, affording important synthon 2-methylpyridines that can be further translated through C(sp)-H functionalization to construct pyridine derivatives. Furthermore, this chemistry allows 5-oxo-5-arylpentanenitrile to react with arylboronic acids to provide unsymmetrical 2,6-diarylpyridines. This protocol paves the way for the practical and atom economical syntheses of valuable pyridines with broad functional groups in moderate to excellent yields under mild conditions. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00198DOI Listing

An Amphiphilic Polymer-Supported Strategy Enables Chemical Transformations under Anhydrous Conditions for DNA-Encoded Library Synthesis.

ACS Comb Sci 2020 03 27;22(3):120-128. Epub 2020 Feb 27.

Novartis Institutes for BioMedical Research, Novartis Pharma AG, Novartis Campus, CH-4002, Basel, Switzerland.

The use of DNA-encoded libraries has emerged as a powerful hit generation technology. Combining the power of combinatorial chemistry to enumerate large compound collections with the efficiency of affinity selection in pools, the methodology makes it possible to interrogate vast chemical space against biological targets of pharmaceutical relevance. Thus, the chemical transformations employed for the synthesis of encoded libraries play a crucial role in the identification of diverse and drug-like starting points. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00164DOI Listing

Design and Combinatorial Development of Shield-1 Peptide Mimetics Binding to Destabilized FKBP12.

ACS Comb Sci 2020 03 23;22(3):156-164. Epub 2020 Feb 23.

On the basis of computational design, a focused one-bead one-compound library has been prepared on microparticle-encoded PEGA beads consisting of small tripeptides with a triazole-capped -terminal. The library was screened towards a double point-mutated version of the human FKBP12 protein, known as the destabilizing domain (DD). Inspired by the decoded library hits, unnatural peptide structures were screened in a novel on-bead assay, which was useful for a rapid structure evaluation prior to off-bead resynthesis. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00197DOI Listing

PTML Model of ChEMBL Compounds Assays for Vitamin Derivatives.

ACS Comb Sci 2020 03 13;22(3):129-141. Epub 2020 Feb 13.

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

Determining the biological activity of vitamin derivatives is needed given that organic synthesis of analogs of vitamins is an active field of interest for medicinal chemistry, pharmaceuticals, and food additives. Accordingly, scientists from different disciplines perform preclinical assays () with a considerable combination of assay conditions (). Indeed, the ChEMBL platform contains a database that includes results from 36 220 different biological activity bioassays of 21 240 different vitamins and vitamin derivatives. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00166DOI Listing

Incorporation of Fluorine into an OBOC Peptide Library by Copper-Free Click Chemistry toward the Discovery of PET Imaging Agents.

ACS Comb Sci 2020 03 6;22(3):109-113. Epub 2020 Feb 6.

Department of Chemistry, University of Western Ontario, 1151 Richmond Street, London, Ontario N6A 5B7, Canada.

A one-bead one-compound (OBOC) library of peptide-based imaging agents was developed where a F-containing moiety was added onto the N-terminus of octamer peptides through copper-free click chemistry prior to screening of the library. This created a library of complete imaging agents that was screened against CXCR4, a receptor of interest for cancer imaging. The screen directly resulted in the discovery of a peptide-based imaging agent with an IC of 138 μM. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00146DOI Listing

Aerobic Oxidation of Alcohols Catalyzed by Generated Gold Nanoparticles inside the Channels of Periodic Mesoporous Organosilica with Ionic Liquid Framework.

ACS Comb Sci 2020 02 27;22(2):70-79. Epub 2020 Jan 27.

Institute for Advanced Studies in Basic Sciences , No. 444, Prof. Sobouti Boulevard , P.O. Box 45195-1159, Zanjan 45137-66731 , Iran.

generated gold nanoparticles inside the nanospaces of periodic mesoporous organosilica with an imidazolium framework (Au@PMO-IL) were found to be highly active, selective, and reusable catalysts for the aerobic oxidation of activated and nonactivated alcohols under mild reaction conditions. The catalyst was characterized by nitrogen adsorption-desorption measurement, thermogravimetric analysis (TGA), transmission electron microscopy (TEM), elemental analysis (EA), diffuse reflectance infrared Fourier transform spectroscopy (DRIFT), X-ray photoelectron spectroscopy (XPS), and inductively coupled plasma atomic emission spectroscopy (ICP-AES). The catalyst exhibited excellent catalytic activity in the presence of either CsCO (35 °C) or KCO (60 °C) as reaction bases in toluene as a reaction solvent. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00160DOI Listing
February 2020

Antiproliferative Activities of Diimine-Based Mixed Ligand Copper(II) Complexes.

ACS Comb Sci 2020 02 23;22(2):89-99. Epub 2020 Jan 23.

Department of Chemistry , University of Zurich , Winterthurerstrasse 190 , CH-8057 , Zurich , Switzerland.

A series of Cu(diimine)(X-sal)(NO) complexes, where the diimine is either 2,2'-bipyridine (bpy) or 1,10-phenanthroline (phen) and X-sal is a monoanionic halogenated salicylaldehyde (X = Cl, Br, I, or H), have been synthesized and characterized by elemental analysis and X-ray crystallography. Penta-coordinate geometries copper(II) were observed for all cases. The influence of the diimine coligands and different halogen atoms on the antiproliferative activities toward human cancer cell lines have been investigated. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00202DOI Listing
February 2020

Homogeneous and Functional Group Tolerant Ring-Closing Metathesis for DNA-Encoded Chemical Libraries.

ACS Comb Sci 2020 02 21;22(2):80-88. Epub 2020 Jan 21.

Center for Drug Discovery and Department of Pathology and Immunology , Baylor College of Medicine , One Baylor Plaza , Houston , Texas 77030 , United States.

Reaction heterogeneity, poor pH control, and catalyst decomposition in the ring-closing metathesis (RCM) of DNA-chemical conjugates lead to poor yields of the cyclized products. Herein we address these issues with a RCM reaction system that includes a novel aqueous solvent combination to enable reaction homogeneity, an acidic buffer system which masks traditionally problematic functional groups, and a decomposition-resistant catalyst which maximizes conversion to the cyclized product. Additionally, we provide a systematic study of the substrate scope of the on-DNA RCM reaction, a demonstration of its applicability to a single-substrate DNA-encoded chemical library that includes sequencing analysis, and the first successful stapling of an unprotected on-DNA [i, i+4] peptide. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00199DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7014401PMC
February 2020

Oxidative Cyclization Approach to Benzimidazole Libraries.

ACS Comb Sci 2020 01 30;22(1):1-5. Epub 2019 Dec 30.

Pfizer Worldwide Research and Development , Eastern Point Road , Groton , Connecticut 06340 , United States.

An efficient approach to the parallel synthesis of benzimidazoles from anilines is described. Library approaches to vary the N1 and C2 vectors of benzimidazoles are well established; however, C4-C7 variation has traditionally relied on 1,2-dianiline building blocks, providing limited chemical space coverage. We have developed an amidine formation/oxidative cyclization sequence that enables anilines as a diversity set for benzimidazole C4-C7 SAR generation in parallel format. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00189DOI Listing
January 2020

Development of an Automatic, High-Throughput Structural Refinement Method Using Rietveld Analysis.

ACS Comb Sci 2020 01 16;22(1):35-41. Epub 2019 Dec 16.

Department of Pure and Applied Chemistry , Faculty of Science and Technology , 2641 Yamazaki , Noda-shi , Chiba 278-8510 , Japan.

Automated structural analysis techniques are required to accelerate materials research. In this study, we developed an algorithm to automate Rietveld analysis, which is a method for crystal structure refinement using powder diffraction patterns. This algorithm features the repeated generation of a set of initial values, followed by one-shot refinement. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00158DOI Listing
January 2020

Off-DNA DNA-Encoded Library Affinity Screening.

ACS Comb Sci 2020 01 31;22(1):25-34. Epub 2019 Dec 31.

Roche Pharma Research and Early Development (pRED) , Roche Innovation Center Basel Hoffman-La Roche Ltd , Grenzacherstrasse 124 , CH-4070 Basel , Switzerland.

DNA-encoded library (DEL) technology is emerging as a key element of the small molecule discovery toolbox. Conventional DEL screens (i.e. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00153DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6957756PMC
January 2020
5 Reads

Rapid Characterization and Parameter Space Exploration of Perovskites Using an Automated Routine.

ACS Comb Sci 2020 01 19;22(1):6-17. Epub 2019 Dec 19.

Institute of Particle Technology (LFG), Interdisciplinary Center for Functional Particle Systems (FPS) , Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU) , 91058 Erlangen , Germany.

Hybrid, e.g., organic inorganic, perovskites from the type methylammonium lead iodide CHNHPbI are promising solar cell materials. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00068DOI Listing
January 2020

Beyond Epitope Binning: Directed Selection of Complementary Pairs of Binding Proteins.

ACS Comb Sci 2020 01 24;22(1):49-60. Epub 2019 Dec 24.

Department of Chemical Engineering , Massachusetts Institute of Technology , Cambridge , Massachusetts 02139 , United States.

Many biotechnological applications require the simultaneous binding of affinity reagents to nonoverlapping target epitopes, the most prominent example being sandwich immunoassays. Typically, affinity pairs are identified via functional analysis of clones that were not selected for complementarity. Here, we developed the Rapid Affinity Pair Identification via Directed Selection (RAPIDS) process, which enables the efficient identification of affinity reagents that function together as complementary pairs, from libraries of ∼10 variants. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00176DOI Listing
January 2020

One-Pot Synthesis of Unsymmetrical Bis-Heterocycles: Benzimidazole-, Benzoxazole-, and Benzothiazole-Linked Thiazolidines.

ACS Comb Sci 2020 01 9;22(1):42-48. Epub 2019 Dec 9.

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

A one-pot, three-component synthesis of benzimidazole-linked thiazolidines from 2-cyanomethyl benzimidazole, iso-, isothio-, or isoselenocyanates and 1,2-dichloroethane is reported. Isolation of the key intermediate formed during the course of the reaction validates its mechanistic pathway. Under the same reaction conditions, benzimidazole-linked/fused thiazinanes were obtained when 1,3-dichloropropane or diiodomethane was used. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00161DOI Listing
January 2020
4 Reads

FTO Darkening Rate as a Qualitative, High-Throughput Mapping Method for Screening Li-Ionic Conduction in Thin Solid Electrolytes.

ACS Comb Sci 2020 01 3;22(1):18-24. Epub 2019 Dec 3.

School of Chemistry , Tel Aviv University , Tel Aviv , Israel , 69978.

We present a high-throughput (combinatorial) method to screen thin ceramic films as Li-ion conductors by mapping an optical effect of Li-ion conduction. The method, while qualitative, is fast and simple to implement, provides a planar (XY) map of Li-ion conductivity through different parts of the film. The effect, , is an optoelectrochemical one that relies on darkening of the FTO (F-doped tin oxide) substrate, onto which the investigated film is deposited. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00099DOI Listing
January 2020

Interfacial Interaction between Suolunite Crystal and Silica Binding Peptide for Novel Bioinspired Cement.

ACS Comb Sci 2019 12 19;21(12):794-804. Epub 2019 Nov 19.

Department of Physics and Astronomy , University of Missouri-Kansas City , Kansas City , Missouri 64110 , United States.

Cement and concrete have been important construction materials throughout human history. There is an urgent need to explore novel and untraditional cementitious materials to enhance the durability of building materials and structures in response to increased infrastructure demand worldwide. We report an exploratory study on a biocomposite cement based on a large-scale computational study using density functional theory. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00131DOI Listing
December 2019

Screening Yeast Display Libraries against Magnetized Yeast Cell Targets Enables Efficient Isolation of Membrane Protein Binders.

ACS Comb Sci 2019 12 20;21(12):817-832. Epub 2019 Nov 20.

When isolating binders from yeast displayed combinatorial libraries, a soluble, recombinantly expressed form of the target protein is typically utilized. As an alternative, we describe the use of target proteins displayed as surface fusions on magnetized yeast cells. In our strategy, the target protein is coexpressed on the yeast surface with an iron oxide binding protein; incubation of these yeast cells with iron oxide nanoparticles results in their magnetization. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00147DOI Listing
December 2019

Effects of the Ion to Growth Flux Ratio on the Constitution and Mechanical Properties of Cr-Al-N Thin Films.

ACS Comb Sci 2019 12 19;21(12):782-793. Epub 2019 Nov 19.

RUBION , Ruhr-Universität Bochum , 44801 Bochum , Germany.

Cr-Al-N thin film materials libraries were synthesized by combinatorial reactive high power impulse magnetron sputtering (HiPIMS). Different HiPIMS repetition frequencies and peak power densities were applied altering the ion to growth flux ratio. Moreover, time-resolved ion energy distribution functions were measured with a retarding field energy analyzer (RFEA). Read More

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http://dx.doi.org/10.1021/acscombsci.9b00123DOI Listing
December 2019

Benzimidazolyl-pyrazolo[3,4-]pyridinones, Selective Inhibitors of MOLT-4 Leukemia Cell Growth and Sea Urchin Embryo Spiculogenesis: Target Quest.

ACS Comb Sci 2019 12 14;21(12):805-816. Epub 2019 Nov 14.

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

1,3-Substituted pyrazolo[3,4-]pyridinones - were synthesized by a three-component condensation of Meldrum's acid with aryl aldehydes and 1,3-substituted 5-aminopyrazoles. Their biological activity was evaluated using the phenotypic sea urchin embryo assay and the cytotoxicity screen against human cancer cell lines. In the sea urchin embryo model, 1-benzimidazolyl-pyrazolo[3,4-]pyridinones caused inhibition of hatching and spiculogenesis at sub-micromolar concentrations. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00135DOI Listing
December 2019
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An Improved High-Throughput Data Processing Based on Combinatorial Materials Chip Approach for Rapid Construction of Fe-Cr-Ni Composition-Phase Map.

ACS Comb Sci 2019 12 12;21(12):833-842. Epub 2019 Nov 12.

National Center for Materials Service Safety , University of Science and Technology Beijing , Beijing 100083 , China.

The combinatorial materials chip approach is vastly superior to the conventional one that characterizes one sample at a time in the efficiency of composition-phase map construction. However, the resolution of its high-throughput characterization and the correct rate of automated composition-phase mapping are often affected by inherent experimental limitations and imperfect automated analyses, respectively. Therefore, effective data preprocessing and refined automated analysis methods are required to automatically process huge amounts of experiment data to score a higher correct rate. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00149DOI Listing
December 2019

Metric Learning for High-Throughput Combinatorial Data Sets.

ACS Comb Sci 2019 11 31;21(11):726-735. Epub 2019 Oct 31.

Department of Materials Design and Innovation , University at Buffalo , Buffalo , New York , United States.

Materials design and discovery through the high-throughput exploration of materials space has been recognized as a new paradigm in materials science. However, typical high-throughput exploration methods deliver high-dimensional and very diverse data sets that pose the challenge of extracting the key features and patterns that could guide the discovery process. Unraveling patterns is a nontrivial task as quite often the underlying physical phenomena are uncertain and latent variables governing the performance are mainly unknown. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00086DOI Listing
November 2019

Semiautomated Parallel RAFT Copolymerization of Isoprene with Glycidyl Methacrylate.

ACS Comb Sci 2019 12 4;21(12):771-781. Epub 2019 Nov 4.

Centro de Investigación en Química Aplicada , Saltillo , Coahuila 25294 , Mexico.

Copolymerization of isoprene (IP) with glycidyl methacrylate (GMA) was performed under RAFT (reversible addition-fragmentation chain-transfer) polymerization conditions in a platform for high-output experimentation. Covering the range between 1 and 0.2 molar fraction of IP in the feed, four sets of reactions were carried out at 10, 15, 20, and 30 h at 115 °C. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00110DOI Listing
December 2019

Combinatorial Synthesis of Binary Nanoparticles in Ionic Liquids by Cosputtering and Mixing of Elemental Nanoparticles.

ACS Comb Sci 2019 11 29;21(11):743-752. Epub 2019 Oct 29.

Chair for Materials Discovery and Interfaces, Institute for Materials, Faculty of Mechanical Engineering , Ruhr University Bochum , Universitätsstr. 150 , D-44780 Bochum , Germany.

Binary alloy nanoparticles were fabricated by two combinatorial methods: (I) from elemental targets into the ionic liquid 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide [Bmim][(Tf)N] and (II) by elemental nanoparticles after sputtering them separately into [Bmim][(Tf)N]. Both methods lead to the formation of Au-Cu nanoparticles (2.3 nm for cosputtered, 3. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00140DOI Listing
November 2019

First-Principles Computational Screening of Perovskite Hydrides for Hydrogen Release.

ACS Comb Sci 2019 11 15;21(11):736-742. Epub 2019 Oct 15.

School of Chemical Engineering , University of Ulsan , Daehakro 93 , Namgu, Ulsan 44610 , Republic of Korea.

This study investigates perovskite hydrides (ABH) comprising alkali metals of A, where A is Li, Na, K, Rb, or Cs, and alkaline-earth metals of B, where B is Be, Mg, Ca, Sr, or Ba, to screen the highest potential hydrides for hydrogen release. Herein, we investigated the most favorable dehydrogenation pathway for each ABH system and found that NaCaH was the most attractive ABH system. Analysis was performed to determine the influence of the alkali dopants (at the A-site) and alkaline-earth dopants (at the B-site) on hydrogen release from NaCaH. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00108DOI Listing
November 2019

Calculating Resin Functionalization in Solid-Phase Peptide Synthesis Using a Standardized Method based on Fmoc Determination.

ACS Comb Sci 2019 11 28;21(11):717-721. Epub 2019 Oct 28.

Peptide Science Laboratory, School of Chemistry and Physics , University of KwaZulu-Natal , Durban 4001 , South Africa.

Solid-phase synthesis is the method of choice for peptide preparation in both research and industrial settings. The whole synthetic process is governed by the initial functionalization of the resin. Although the literature provides several methods to determine such functionalization, the addition of an Fmoc-amino acid and the posterior spectrophotometric measurement of the dibenzofulvene adduct formed after Fmoc removal is the most widely used for this purpose. Read More

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https://pubs.acs.org/doi/10.1021/acscombsci.9b00154
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http://dx.doi.org/10.1021/acscombsci.9b00154DOI Listing
November 2019
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Alloyed Thermoelectric PbTe-SnTe Films Formed via Aerosol Deposition.

ACS Comb Sci 2019 11 28;21(11):753-759. Epub 2019 Oct 28.

Department of Physics , Colorado School of Mines , Golden , Colorado 80401 , United States.

The discovery of new thermoelectric materials has the potential to benefit from advances in high-throughput methodologies. Traditional synthesis and characterization routes for thermoelectrics are time-consuming serial processes. In contrast, high-throughput materials discovery is commonly done by thin film growth, which may produce microstructures that are metastable or compositionally graded and, therefore, are challenging to characterize. Read More

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http://dx.doi.org/10.1021/acscombsci.9b00145DOI Listing
November 2019

Cleaning Matters!

ACS Comb Sci 2019 11 7;21(11):722-725. Epub 2019 Oct 7.

Process Technology for Electrochemical Functional Materials, Institute for Combustion and Gas Dynamics-Reactive Fluids, and Center for Nanointegration Duisburg-Essen (CENIDE) , University of Duisburg-Essen (UDE) , Carl-Benz-Straße 199 , 47057 , Duisburg , Germany.

Translation of a manual process to high throughput for research and development requires special consideration. One important and often unreported aspect is the establishment of an efficient cleaning routine. This becomes significant, as precious time and, in particular, material would be lost, that is, when low-quality high-throughput experimentation is involved. Read More

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https://pubs.acs.org/doi/10.1021/acscombsci.9b00122
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http://dx.doi.org/10.1021/acscombsci.9b00122DOI Listing
November 2019
2 Reads