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ACS Combinatorial Science

Yanglin Li, Shaofan Zhao, Yanhui Liu, Pan Gong, Jan Schroers
Quantitative prediction of glass forming ability using a priori known parameters is highly desired in metallic glass development; however proven to be challenging due to the complexity of glass formation. Here we estimate the number of potential metallic glasses (MGs) and bulk metallic glasses (BMGs) forming systems and alloys, from empirically determined alloy design rules based on a priori known parameters. Specifically, we take into account atomic size ratio, heat of mixing, and liquidus temperature, which we quantify on binary glasses and centimeter-sized BMGs...
September 13, 2017: ACS Combinatorial Science
Adam Přibylka, Viktor Krchňák
Here, we report the efficient solid-phase synthesis of N-propargyl peptides using Fmoc-amino acids and propargyl alcohol as key building blocks. Gold-catalyzed nucleophilic addition to the triple bond induced C-N bond formation, which triggered intramolecular cyclization, yielding 1,3,4-trisubstituted-5-methyl-3,4-dihydropyrazin-2(1H)-ones. Conformations of acyclic and constrained peptides were compared using a two-step conformer distribution analysis at the molecular mechanics level and density functional theory...
September 12, 2017: ACS Combinatorial Science
Alexander Alexandrovich Vinogradov, Zachary P Gates, Chi Zhang, Anthony J Quartararo, Kathryn H Halloran, Bradley L Pentelute
A methodology to achieve high-throughput de novo sequencing of synthetic peptide mixtures is reported. The approach leverages shotgun nano-liquid chromatography coupled with tandem mass spectrometry-based de novo sequencing of library mixtures (up to 2000 peptides), as well as automated data analysis protocols to filter away incorrect assignments, noise and synthetic side-products. To increase the confidence in sequencing results, mass spectrometry-friendly library designs were developed, which enabled unambiguous decoding of up to 600 peptide sequences per hour while maintaining greater than 85% sequence identification rate in most cases...
September 11, 2017: ACS Combinatorial Science
Prakash R Mali, Prashishkumar K Shirsat, Navnath Khomane, Lakshama Nayak, Jagadeesh Babu Nanubolu, H M Meshram
The multicomponent reaction between isatin, amino acid, but-2-ynedioates, and phenacyl bromide has been developed using microwave irradiation under catalyst and base-free conditions in aqueous medium. This synthetic protocol is useful for the synthesis of various functionalized spirooxindole derivatives. This MCR exhibits a broad substrate scope with excellent yields and shorter reaction time. Additionally the synthesized spirooxindole derivatives were evaluated for their anticancer activity against three human cancer cell lines: MCF-7 (breast), A549 (lung), and HeLa cervical...
September 7, 2017: ACS Combinatorial Science
Cong Quang Vu, Pichayanoot Rotkrua, Yuthana Tantirungrotechai, Boonchoy Soontornworajit
Truncation can enhance the affinity of aptamers for their targets by limiting nonessential segments and therefore limiting the molecular degrees of freedom that must be overcome in the binding process. This study demonstrated a truncation protocol relying on competitive antibody binding and the hybridization of complementary oligonucleotides, using platelet derived growth factor BB (PDGF-BB) as the model target. On the basis of the immunoassay results, an initial long aptamer was truncated to a number of sequences with lengths of 36-40 nucleotides (nt)...
September 5, 2017: ACS Combinatorial Science
Kelly A Teske, Ganesha Rai, Premchendar Nandhikonda, Preetpal S Sidhu, Belaynesh Feleke, Anton Simeonov, Adam Yasgar, Ajit Jadhav, David J Maloney, Leggy A Arnold
We describe the parallel synthesis of novel analogs of GW0742, a peroxisome proliferator-activated receptor δ (PPARδ) agonist. For that purpose, modified reaction conditions were applied, such as a solid-phase palladium-catalyzed Suzuki coupling. In addition, tetrazole-based compounds were generated as a bioisostere for carboxylic acid-containing ligand GW0742. The new compounds were investigated for their ability to activate PPARδ mediated transcription and their cross-reactivity with the vitamin D receptor (VDR), another member of the nuclear receptor superfamily...
September 5, 2017: ACS Combinatorial Science
Mina Okochi, Masaki Muto, Kentaro Yanai, Masayoshi Tanaka, Takeshi Onodera, Jin Wang, Hiroshi Ueda, Kiyoshi Toko
Complementarity-determining regions (CDRs) are sites on the variable chains of antibodies responsible for binding to specific antigens. In this study, a short peptide probe for recognition of 2,4,6-trinitrotoluene (TNT), was identified by testing sequences derived from the CDRs of an anti-TNT monoclonal antibody. The major TNT-binding site in this antibody was identified in the heavy chain CDR3 by antigen docking simulation and confirmed by an immunoassay using a spot-synthesis based peptide array comprising amino acid sequences of six CDRs in the variable region...
August 28, 2017: ACS Combinatorial Science
Magdalena Wysocka, Kamila Sychowska, Natalia Gruba, Łukasz Winiarski, Marcin Skoreński, Mateusz Psurski, Joanna Makowska, Artur Giełdoń, Tomasz Wenta, Mirosław Jarząb, Przemysław Glaza, Joanna Zdancewicz, Marcin Sieńczyk, Barbara Lipińska, Adam Lesner
Herein, we report selection, synthesis, and enzymatic evaluation of a peptidomimetic library able to increase proteolytic activity of HtrA3 (high temperature requirement A) protease. Iterative deconvolution in solution of synthesized modified pentapeptides yielded two potent HtrA3 activators acting in the micromolar range (HCOO-CH2O-C6H4-OCH2-CO-Tyr-Asn-Phe-His-Asn-OH and HCOO-CH2O-C6H4-OCH2-CO-Tyr-Asn-Phe-His-Glu-OH). Both compounds increased proteolysis of an artificial HtrA3 substrate over 40-fold in a selective manner...
August 24, 2017: ACS Combinatorial Science
Petra Kralova, Michal Malon, Tereza Volna, Veronika Rucilova, Miroslav Soural
Herein, we report the stereoselective synthesis of trisubstituted benzoxazino[4,3-b][1,2,5]thiadiazepinone 6,6-dioxides from polymer-supported Fmoc-Ser(tBu)-OH and Fmoc-Thr(tBu)-OH. After the solid-phase synthesis of N-alkylated-N-sulfonylated intermediates using various 2-nitrobenzenesulfonyl chlorides and bromoketones, the target compounds were obtained via trifluoroacetic acid (TFA)-mediated cleavage from the resin followed by cyclization of the diazepinone scaffold. Except for the threonine-based intermediates, the inclusion of triethylsilane (TES) in the cleavage cocktail yielded a specific configuration of the newly formed C3 chiral center...
August 21, 2017: ACS Combinatorial Science
Tobias Oellers, Dennis König, Aleksander Kostka, Shenqie Xie, Jürgen Brugger, Alfred Ludwig
The scaling behavior of Ti-Ni-Cu shape memory thin-film micro- and nanowires of different geometry is investigated with respect to its influence on the martensitic transformation properties. Two processes for the high-throughput fabrication of Ti-Ni-Cu micro- to nanoscale thin film wire libraries and the subsequent investigation of the transformation properties are reported. The libraries are fabricated with compositional and geometrical (wire width) variations to investigate the influence of these parameters on the transformation properties...
August 14, 2017: ACS Combinatorial Science
Maryam Pardakhti, Ehsan Moharreri, David Wanik, Steven L Suib, Ranjan Srivastava
Using molecular simulation for adsorbent screening is computationally expensive and thus prohibitive to material discovery. Machine learning (ML) algorithms trained on fundamental material properties can potentially provide quick and accurate methods for screening purposes. Prior efforts have focused on structural descriptors for use with ML. In this work, the use of chemical descriptors, in addition to structural descriptors, was introduced for adsorption analysis. Evaluation of structural and chemical descriptors coupled with various ML algorithms, including decision trees, Poisson regression, support vector machine and random forest, were carried out to predict methane uptake on hypothetical metal organic frameworks...
August 11, 2017: ACS Combinatorial Science
Peer Decker, Dennis Naujoks, Dennis Langenkämper, Christoph Somsen, Alfred Ludwig
High-throughput methods were used to investigate a Ni-Co-Al thin film materials library, which is of interest for structural and functional applications (superalloys, shape memory alloys). X-ray diffraction (XRD) measurements were performed to identify the phase regions of the Ni-Co-Al system in its state after annealing at 600 °C. Optical, electrical, and magneto-optical measurements were performed to map functional properties and confirm XRD results. All results and literature data were used to propose a ternary thin film phase diagram of the Ni-Co-Al thin film system...
August 11, 2017: ACS Combinatorial Science
Sung Bae Kim, Ryo Nishihara, Daniel Citterio, Koji Suzuki
The fabrication of artificial luciferases (ALucs) with unique optical properties has a fundamental impact on bioassays and molecular imaging. In this study, we developed a new lineage of ALucs with unique substrate preferences by extracting consensus amino acids from the alignment of 25 copepod luciferase sequences available in natural luciferase pools. The primary sequence was first created with a sequence logo generator resulting in a total of 11 sibling sequences. Phylogenetic analysis shows that the newly fabricated ALucs form an independent branch, genetically isolated from the natural luciferases, and from a prior series of ALucs produced by our laboratory using a smaller basis set...
August 9, 2017: ACS Combinatorial Science
Wen-Chung Lu, Li-Chun Tseng, Kao-Shuo Chang
This study is the first to employ combinatorial hydrothermal synthesis and facile spin-coating technology to fabricate TiO2-reduced graphene oxide (rGO) nanorod composition spreads. The features of this study are (1) the development of a self-designed spin-coating wedge, (2) the systemic investigation of the structure-property relationship of the system, (3) the high-throughput screening of the optimal ratio from a wide range of compositions for photocatalytic and photoelectrochemical (PEC) applications, and (4) the effective coupling between the density gradient TiO2 nanorod array and the thickness gradient rGO...
August 8, 2017: ACS Combinatorial Science
Anirban Ghoshal, Doddapaneni Yugandhar, Jagadeesh Babu Nanubolu, Ajay Kumar Srivastava
A divergent synthesis of fused-quinolines has been explored by performing Ugi four-component condensation and sulfuric acid promoted deprotection/Povarov-type reaction in one-pot. The process involves Ugi condensation of propiolic acids, aldehydes/ketones, aminoaldehyde acetals and isocyanides followed by sulfuric acid promoted deprotection and Povarov-type reaction with anilines in ethanol. This method enables straightforward access to the structurally diverse 2,3-dihydro-1H-pyrrolo[3,4-b]quinolin-1-ones (DHPQ), 3,4-dihydrobenzo[b][1,6]naphthyridin-1(2H)-ones (DHBN), and 2,3,4,5-tetrahydro-1H-azepino[4,3-b]quinolin-1-ones (THAQ), starting from readily available starting materials...
August 8, 2017: ACS Combinatorial Science
Ellen T Swann, Michael Fernandez, Michelle L Coote, Amanda S Barnard
Current benchmarking methods in quantum chemistry rely on databases that are built using a chemist's intuition. It is not fully understood how diverse or representative these databases truly are. Multivariate statistical techniques like archetypal analysis and K-means clustering have previously been used to summarize large sets of nanoparticles however molecules are more diverse and not as easily characterized by descriptors. In this work, we compare three sets of descriptors based on the one-, two-, and three-dimensional structure of a molecule...
July 27, 2017: ACS Combinatorial Science
Claus Bang, Jakob Jensen, Emil Cohrt, Lasse Olsen, Saba Siyum, Kim Mortensen, Tine S Poulsen, Jens Berthelsen, Liang Yang, Michael Givskov, Katrine Qvortrup, Thomas Eiland Nielsen
We herein present broadly useful, readily available and non-integral hydroxylamine linkers for the routine solid-phase synthesis of hydroxamic acids. The Fmoc-protected linkers are readily made on multi-gram scale from simple starting materials and conveniently attached to solid support through standard amide bond forming reactions. The developed protocols enable the efficient synthesis and release of a wide range of hydroxamic acids from various resins, relying on high control and flexibility with respect to reagents and synthetic processes...
July 26, 2017: ACS Combinatorial Science
Daniel Insuasty, Rodrigo Abonia, Braulio Insuasty, Jairo Quiroga, Kenneth K Laali, Manuel Nogueras, Justo Cobo
An efficient, catalyst-free, and one-pot three-component procedure for the synthesis of novel and nitrogen rich dihydropyrido[2,3-d]pyrimidines and dihydro-1H-pyrazolo[3,4-b]pyridines bearing a quinoline pharmacophore fragment is provided. Reactions proceeded in DMF under microwave irradiation of three-component mixtures of formyl-quinoline derivatives, primary heterocyclic amines and cyclic 1,3-diketones. Interestingly, when conventional heating at reflux was used for the starting 5-amino-1-phenylpyrazole, the corresponding aromatized pyrazolopyridines were obtained as the main products...
July 26, 2017: ACS Combinatorial Science
Natacha Bourgeois, Jean-Claude Crivello, Pierre Cenedese, Jean-Marc Joubert
First-principles calculations were systematically performed for 31 binary metal-hydrogen (M-H) systems on a set of 30 potential crystal structures selected on the basis of experimental data and possible interstitial sites. For each M-H system, the calculated enthalpies of formation were represented as functions of H composition. The zero-point energy correction was considered for the most stable hydrides via additional harmonic phonon calculations. The sequence of stable hydrides (ground-state) given by the convex hull was found in satisfactory agreement with the experimental data...
July 25, 2017: ACS Combinatorial Science
Michael Chan, Alast Ahmadi, Shiyin Yao, Fumi Sato-Kaneko, Karen Messer, Minya Pu, Brandon Nguyen, Tomoko Hayashi, Maripat Corr, Dennis A Carson, Howard B Cottam, Nikunj M Shukla
Most vaccine adjuvants directly stimulate and activate antigen presenting cells but do not sustain immunostimulation of these cells. A high throughput screening (HTS) strategy was designed to identify compounds that would sustain NF-κB activation by a stimulus from the Toll-like receptor (TLR)4 ligand, lipopolysaccharide (LPS). Several pilot studies optimized the parameters and conditions for a cell based NF-κB reporter assay in human monocytic THP-1 cells. The final assay evaluated prolongation of LPS induced NF-κB activation at 12 h...
July 13, 2017: ACS Combinatorial Science
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