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ACS Combinatorial Science

James M Song, Arya Menon, Dylan C Mitchell, Oleta T Johnson, Amanda L Garner
Human biology is regulated by a complex network of protein-protein interactions (PPIs), and disruption of this network has been implicated in many diseases. However, the targeting of PPIs remains a challenging area for chemical probe and drug discovery. Although many methodologies have been put forth to facilitate these efforts, new technologies are still needed. Current biochemical assays for PPIs are typically limited to motif-domain and domain-domain interactions, and assays that will enable the screening of full-length protein systems, which are more biologically relevant, are sparse...
November 14, 2017: ACS Combinatorial Science
Elana Borvick, Assaf Y Anderson, Hannah-Noa Barad, Maayan Priel, David A Keller, Adam Ginsburg, Kevin J Rietwyk, Simcha Meir, Arie Zaban
Data mining tools have been known to be useful for analyzing large material data sets generated by high-throughput methods. Typically, the descriptors used for the analysis are structural descriptors, which can be difficult to obtain and to tune according to the results of the analysis. In this Research Article, we show the use of deposition process parameters as descriptors for analysis of a photovoltaics data set. To create a data set, solar cell libraries were fabricated using iron oxide as the absorber layer deposited using different deposition parameters, and the photovoltaic performance was measured...
November 9, 2017: ACS Combinatorial Science
Anne C Schneider, Daniel Fritz, Joseph K Vasquez, Sidonie B L Vollrath, Helen E Blackwell, Stefan Bräse
With microwave irradiation, the submonomer synthesis of dipeptoids on functionalized cellulose can be accelerated with good yields and purity. Optimization provided a library of 96 dipeptoids. From these, 29 compounds were found with an antibacterial activity against MRSA at a concentration of 25 μM. Large nonpolar residues, such as undecylamine and dehydroabiethylamine, are the key components engendering the observed antibacterial activity of these peptoids.
November 7, 2017: ACS Combinatorial Science
Hyo-Jeong Yoon, Seung-Ju Yang, Young-Dae Gong
2-Alkoxy/thioalkoxy benzo[d]imidazole and 2-thione benzo[d]imidazole library were constructed in solution-phase and on solid-phase, respectively. The key step in this work is reaction phase-based chemo-selective reaction of 2-mercapto benzo[d]imidazole intermediate with benzyl chloride (solution-phase) and Merrifield resin (solid-phase). In the case of solution-phase, benzyl chloride reacted with thiol group of 2-mercapto benzo[d]imidazole whereas, in the case of solid-phase, Merrifield resin was introduced at internal amine group of benzo[d]imidazole...
November 2, 2017: ACS Combinatorial Science
Hao Li, Wei Sun, Xiuli Huang, Xiao Lu, Paresma R Patel, Myunghoon Kim, Meghan J Orr, Richard M Fisher, Takeshi Q Tanaka, John C McKew, Anton Simeonov, Philip E Sanderson, Wei Zheng, Kim C Williamson, Wenwei Huang
A novel three-component, two-step, one-pot nucleophilic aromatic substitution (SNAr)-intramolecular cyclization-Suzuki coupling reaction was developed for the synthesis of benzo[h][1,6]naphthyridin-2(1H)-ones (Torins). On the basis of the new efficiently convergent synthetic route, a library of Torin analogs was synthesized. The antimalarial activities of these compounds were evaluated against asexual parasites using a growth inhibition assay and gametocytes using a viability assay.
October 27, 2017: ACS Combinatorial Science
Anastasia Lepikhina, Dmitry Dar'in, Olga Bakulina, Evgeny Chupakhin, Mikhail Krasavin
A new format for the Castagnoli-Cushman reaction of structurally diverse dicarboxylic acids, amines, and aldehydes in the presence of acetic anhydride as dehydrating agent is described. The reaction is distinctly amenable to parallel format: the combinatorial array of 180 reactions delivered 157 products of >85% purity without chromatographic purification (of this number, 143 compounds had >94% purity). The new method offers a convenient preparation of the skeletally and peripherally diverse, lead- and druglike γ- and δ-lactam carboxylic acids with high diastereoselectivity in combinatorial fashion...
October 26, 2017: ACS Combinatorial Science
Akshay A Shah, Lois K Chenard, Joseph W Tucker, Christopher J Helal
A novel parallel medicinal chemistry (PMC)-enabled synthesis of 1H-pyrazolo[3,4-d]pyrimidines employing condensation of easily accessible N-pyrazolylamides and nitriles has been developed. The presented studies describe singleton and library enablements that allowed rapid generation of molecular diversity to examine C4 and C6 vectors. This chemistry enabled access to challenging alkyl substituents, expanding the overall chemical space beyond that available via typical C(sp(2))-C(sp(2)) coupling and SNAr transformations...
October 20, 2017: ACS Combinatorial Science
Petra Kralova, Michal Malon, Miroslav Soural
Herein, we report a fully stereoselective synthesis of tetrahydro-6H-benzo[e][1,4]oxazino[4,3-a][1,4]diazepine-6,12(11H)-diones from polymer-supported Fmoc-Ser(tBu)-OH. After the simple solid-phase synthesis of N-alkylated-N-acylated intermediates using various 2-nitrobenzoic acids and bromoketones, the key intermediates were obtained via trifluoroacetic acid (TFA)-mediated cleavage from the resin in the presence of triethylsilane (TES), which led to stereoselective reduction and yielded a specific configuration of the newly formed C3 chiral center...
October 19, 2017: ACS Combinatorial Science
Wei Lin, Yong-Xiang Zheng, Zhan Xun, Zhi-Bin Huang, Da-Qing Shi
A microwave-assisted regioselective synthesis of 3-functionalized indole derivatives via a three-component domino reaction of anilines, arylglyoxal monohydrates, and cyclic 1,3-dicarbonyl compounds is described. The main advantages of this protocol are short reaction times, practical simplicity, its metal-free nature, the availability of starting materials, green solvents, and high regioselectivity.
October 18, 2017: ACS Combinatorial Science
Alexander A 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 nanoliquid 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. For increasing the confidence in the sequencing results, mass spectrometry-friendly library designs were developed that enabled unambiguous decoding of up to 600 peptide sequences per hour while maintaining greater than 85% sequence identification rates in most cases...
September 29, 2017: 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 because of 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 27, 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
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...
October 9, 2017: ACS Combinatorial Science
Petra Králová, Michal Maloň, Tereza Volná, Veronika Ručilová, 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 C(3) chiral center...
October 9, 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)...
October 9, 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...
October 9, 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...
October 9, 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 materials 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 tree, Poisson regression, support vector machine and random forest, were carried out to predict methane uptake on hypothetical metal organic frameworks...
October 9, 2017: ACS Combinatorial Science
Claus G Bang, Jakob F Jensen, Emil O'Hanlon Cohrt, Lasse B Olsen, Saba G Siyum, Kim T Mortensen, Tine Skovgaard, Jens Berthelsen, Liang Yang, Michael Givskov, Katrine Qvortrup, Thomas E Nielsen
We herein present broadly useful, readily available and nonintegral hydroxylamine linkers for the routine solid-phase synthesis of hydroxamic acids. 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. A trityl-based hydroxylamine linker was used to synthesize a library of peptide hydroxamic acids. The inhibitory effects of the compounds were examined for seven HDAC enzyme subtypes using a chemiluminescence-based assay...
October 9, 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...
October 9, 2017: ACS Combinatorial Science
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