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ACS Combinatorial Science

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https://www.readbyqxmd.com/read/28445030/synthesis-of-aminofuran-linked-benzimidazoles-and-cyanopyrrole-fused-benzimidazoles-by-condition-based-skeletal-divergence
#1
Wei-Shun Hsu, Min-Huan Tsai, Indrajeet J Barve, Gorakh S Yellol, Chung-Ming Sun
A condition-based skeletal divergent synthesis was explored to achieve skeletal diversity in two component condensation reaction. Cyanomethyl benzimidazole was reacted with α-bromoketone under thermal conditions to furnish 2-aminofuranyl-benzimidazoles while the same reaction afforded 3-cyano-benzopyrrolo-imidazoles under microwave irradiation. Two non-equivalent nucleophilic centers on benzimidazole moiety were manipulated elegantly by different reaction conditions to achieve the skeletal diversity.
April 26, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28441473/assembly-of-macrocycle-dye-derivatives-into-particles-for-fluorescence-and-photoacoustic-applications
#2
Hoang Dung Lu, Tristan L Lim, Shoshana Javitt, Andrew Heinmiller, Robert K Prud'homme
Optical imaging is a rapidly progressing medical technique that can benefit from the development of new and improved optical imaging agents suitable for use in vivo. However, the molecular rules detailing what optical agents can be processed and encapsulated into in vivo presentable forms are not known. We here present the screening of series of highly hydrophobic porphyrin, phthalocyanine, and naphthalocyanine dye macrocycles through a self-assembling Flash NanoPrecipitation process to form a series of water dispersible dye nanoparticles (NPs)...
April 25, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28437612/combinatorial-library-based-on-restriction-enzyme-mediated-modular-assembly
#3
Cuiping Ma, Chao Liang, Yifan Wang, Mei Pan, Qianqian Jiang, Chao Shi
Combinatorial approaches in directed evolution were proven to be more efficient for exploring sequence space and innovating the function of protein. We presented modular assembly of secondary structures (MASS) for constructing a combinatorial library. In this approach, secondary structure elements were extracted from natural existing proteins, the common linkers were flanking secondary structure elements, then digested by Hinf I restriction endonuclease that was used in the construction of combinatorial library for the first time...
April 24, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28437091/speeding-up-early-drug-discovery-in-antiviral-research-a-fragment-based-in-silico-approach-for-the-design-of-virtual-anti-hepatitis-c-leads
#4
Alejandro Speck-Planche, M Natalia Dias Soeiro Cordeiro
Hepatitis C constitutes an unresolved global health problem. This infectious disease is caused by the hepatotropic hepatitis C virus (HCV), and it can lead to the occurrence of life-threatening medical conditions such as cirrhosis and liver cancer. Nowadays, major clinical concerns have arisen due to the appearance of multidrug resistance (MDR), and the side effects especially associated with long-term treatments. In this work, we report the first multitasking model for quantitative structure-biological effect relationships (mtk-QSBER), focused on the simultaneous exploration of anti-HCV activity and in vitro safety profiles related to the absorption, distribution, metabolism, elimination, and toxicity (ADMET)...
April 24, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28383252/prescreening-of-nicotine-hapten-linkers-in-vitro-to-select-hapten-conjugate-vaccine-candidates-for-pharmacokinetic-evaluation-in-vivo
#5
Viswanath Arutla, Joseph Leal, Xiaowei Liu, Sriram Sokalingam, Michael Raleigh, Adejimi Adaralegbe, Li Liu, Paul R Pentel, Sidney M Hecht, Yung Chang
Since the demonstration of nicotine vaccines as a possible therapeutic intervention for the effects of tobacco smoke, extensive effort has been made to enhance nicotine specific immunity. Linker modifications of nicotine haptens have been a focal point for improving the immunogenicity of nicotine, in which the evaluation of these modifications usually relies on in vivo animal models, such as mice, rats or nonhuman primates. Here, we present two in vitro screening strategies to estimate and predict the immunogenic potential of our newly designed nicotine haptens...
April 17, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28394123/one-pot-synthesis-of-densely-substituted-pyrazolo-3-4-b-4-7-dihydropyridines
#6
H Surya Prakash Rao, Lakshmi Narayana Adigopula, Krishna Ramadas
We have achieved a facile synthesis of a combinatorial library of densely substituted pyrazolo[3,4-b]-4,7-dihydropyridines - the mimics of anti-genital wart drug podophyllotoxin - from 5-aminopyrazoles and 4-(methylthio) 4H-chromenes. The C(4) pyrazolyl 4H-chromenes, which also possess structural features of podophyllotoxin, were isolable intermediates in the two-step, one-pot condensation. The condensation took place in a one-pot, multi-component manner when 3-oxo-3-phenylpropanenitriles, hydrazine (precursors for 5-aminopyrazoles) and 4-(methylthio)-4H-chromenes were heated in refluxing ethanol...
April 10, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28378995/combinatorial-library-screening-with-liposomes-for-discovery-of-membrane-active-peptides
#7
Randy P Carney, Yann Thillier, Zsofia Kiss, Amir Sahabi, Jean Carlos Heleno Campos, Alisha Knudson, Ruiwu Liu, David Olivos, Mary Saunders, Lin Tian, Kit S Lam
Membrane active peptides (MAPs) represent a class of short biomolecules that have shown great promise in facilitating intracellular delivery without disrupting cellular plasma membranes. Yet their clinical application has been stalled by numerous factors: off-target delivery, a requirement for high local concentration near cells of interest, degradation en route to the target site, and, in the case of cell-penetrating peptides, eventual entrapment in endolysosomal compartments. The current method of deriving MAPs from naturally occurring proteins has restricted the discovery of new peptides that may overcome these limitations...
April 5, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28374995/technical-advances-in-medicinal-chemistry
#8
M G Finn
No abstract text is available yet for this article.
April 4, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28371583/combinatorial-synthesis-of-acacen-type-ligands-and-their-coordination-compounds
#9
Urša Tomažin, Uroš Grošelj, Marta Počkaj, Franc Požgan, Bogdan Štefane, Jurij Svete
A highly modular synthetic method for the preparation of acacen-type ligands and their coordination compounds was developed. A series of 46 acacen-type ligands were synthesized by a combinatorial acid-catalyzed transamination between six primary diamines and eight enaminones. The bis-enaminone products were used as tetradentate ligands for coordination of copper(II), nickel(II), cobalt(II), and palladium(II). Dependence of the preferred E- or Z-configuration of the enaminone ligand on the α-substituent of the enaminone moiety in solution was determined by NMR and confirmed by X-ray diffraction...
April 3, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28371579/a-one-pot-multicomponent-1-3-dipolar-cycloaddition-strategy-combinatorial-synthesis-of-dihydrothiophenone-engrafted-dispiro-hybrid-heterocycles
#10
Mani Anusha Rani, Sundaravel Vivek Kumar, Karuppiah Malathi, Muthumani Muthu, Abdulrahman I Almansour, Raju Suresh Kumar, Raju Ranjith Kumar
The combinatorial syntheses of a library of novel dihydrothiophenone engrafted dispiro oxindole/indenoquinoxaline-pyrrolidine/pyrrolothiazole/indolizine hybrid heterocycles have been realized through a chemo-, regio- and stereo-selective multicomponent 1,3-dipolar cycloaddition strategy.
April 3, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28371578/high-throughput-synthesis-of-support-materials-for-olefin-polymerization-catalyst
#11
Patchanee Chammingkwan, Minoru Terano, Toshiaki Taniike
Rational catalyst design necessitates fundamental knowledge on the structure-performance relationship, while the synthetic throughput for heterogeneous Ziegler-Natta olefin polymerization catalysts has long prevented the acquisition of a statistical database. In this contribution, an in-house reactor system was developed to realize the parallel synthesis of support materials for Ziegler-Natta catalysts for the first time. The developed system enabled parallel synthesis of twenty four Mg(OEt)2 samples with excellent reproducibility and morphological control comparable to a conventional experiment...
April 3, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28322543/titratable-avidity-reduction-enhances-affinity-discrimination-in-mammalian-cellular-selections-of-yeast-displayed-ligands
#12
Lawrence A Stern, Clifford M Csizmar, Daniel R Woldring, Carston R Wagner, Benjamin J Hackel
Yeast surface display selections against mammalian cell monolayers have proven effective in isolating proteins with novel binding activity. Recent advances in this technique allow for the recovery of clones with even micromolar binding affinities. However, no efficient method has been shown for affinity-based selection in this context. This study demonstrates the effectiveness of titratable avidity reduction using dithiothreitol to achieve this goal. A series of epidermal growth factor receptor binding fibronectin domains with a range of affinities are used to quantitatively identify the number of ligands per yeast cell that yield the strongest selectivity between strong, moderate, and weak affinities...
March 31, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28306238/diversity-oriented-synthesis-of-libraries-based-on-benzofuran-and-2-3-dihydrobenzofuran-scaffolds
#13
Liena Qin, Duc-Duy Vo, Azadeh Nakhai, C David Andersson, Mikael Elofsson
Benzofuran and 2,3-dihydrobenzofuran scaffolds are core components in a large number of biologically active natural and synthetic compounds including approved drugs. Herein, we report efficient synthetic protocols for preparation of libraries based on 3-carboxy 2-aryl benzofuran and 3-carboxy 2-aryl trans-2,3-dihydrobenzofuran scaffolds using commercially available salicylaldehydes, aryl boronic acids or halides and primary or secondary amines. The building blocks were selected to achieve variation in physicochemical properties and statistical molecular design and subsequent synthesis resulted in 54 lead-like compounds with molecular weights of 299-421 and calculated octanol/water partition coefficients of 1...
March 27, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28306232/synthesis-of-3-5-disubstituted-isoxazoles-containing-privileged-substructures-with-a-diverse-display-of-polar-surface-area
#14
Mingi Kim, Yoon Soo Hwang, Wansang Cho, Seung Bum Park
We designed and synthesized the molecular framework of 3,5-disubstituted isoxazoles containing privileged substructures with various substituents which uniquely display polar surface area in a diverse manner. A library of 3,5-disubstituted isoxazoles were systematically prepared via 1,3-dipolar cycloaddition of alkynes with nitrile oxides prepared by two complementary synthetic routes; method A utilized a halogenating agent with a base and method B utilized a hypervalent iodine reagent. Through the biological evaluation of corresponding isoxazoles via three independent phenotypic assays, the different pattern of biological activities was shown according to the type of privileged substructure and substituent...
March 23, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28287689/analysis-of-current-dna-encoded-library-screening-data-indicates-higher-false-negative-rates-for-numerically-larger-libraries
#15
Alexander L Satz, Remo Hochstrasser, Ann C Petersen
To optimize future DNA-encoded library design, we have attempted to quantify the library size at which the signal becomes undetectable. To accomplish this we (i) have calculated that percent yields of individual library members following a screen range from 0.002 to 1%, (ii) extrapolated that ∼1 million copies per library member are required at the outset of a screen, and (iii) from this extrapolation predict that false negative rates will begin to outweigh the benefit of increased diversity at library sizes >10(8)...
March 17, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28276678/application-of-pictet-spengler-reaction-to-indole-based-alkaloids-containing-tetrahydro-%C3%AE-carboline-scaffold-in-combinatorial-chemistry
#16
R Nishanth Rao, Barnali Maiti, Kaushik Chanda
Indole-based alkaloids are well-known in the literature for their diverse biological properties. Polysubstituted optically active tetrahydro-β-carboline derivatives functionalized on C-1 position are the common structural motif in most of the indole-based alkaloids, as well as highly marketed drugs. The stereoselective Pictet-Spengler reaction is one of the currently most important synthetic techniques used for the preparation of these privileged tetrahydro-β-carboline scaffolds. To date, there are numerous research reports that have been published on the synthesis of the tetrahydro-β-carboline scaffold both on solid phase, as well as in solution phase...
March 17, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28276242/cellular-uptake-mechanism-of-cationic-branched-polypeptides-with-poly-l-lys-backbone
#17
Rita Szabó, Mónika Sebestyén, György Kóczán, Ádám Orosz, Gábor Mező, Ferenc Hudecz
Cationic macromolecular carriers can be effective carriers for small molecular compounds, drugs, epitopes, or nucleic acids. Polylysine-based polymeric branched polypeptides have been systematically studied on the level of cells and organisms as well. In the present study, we report our findings on the cellular uptake characteristics of nine structurally related polylysine-based polypeptides with cationic side chains composed of (i) single amino acid (poly[Lys(Xi)], XiK) or (ii) oligo[dl-alanine] (poly[Lys(dl-Alam)], AK) or (iii) oligo[dl-alanine] with an additional amino acid (X) at the terminal position (poly[Lys(Xi-dl-Alam)] (XAK)) or (iv) at the position next to the polylysine backbone (poly[Lys(dl-Alam-Xi)] (AXK))...
March 9, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28271876/efficient-synthesis-of-fused-oxazepino-isoquinoline-scaffolds-via-an-ugi-followed-by-an-intramolecular-cyclization
#18
Yong Li, Jiang-Ping Meng, Jie Lei, Zhong-Zhu Chen, Dian-Yong Tang, Jin Zhu, Jin Zhang, Zhi-Gang Xu
A mild and efficient protocol was developed for the synthesis of oxazepino-isoquinolines via a one-pot Ugi four-component reaction, followed by the intramolecular addition of the resulting alcohol to an alkyne moiety under microwave irradiation conditions. Notably, this process only required one purification step, providing facile access to two series of complex and potentially interesting biologically active scaffolds.
March 8, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28240545/ammonia-promoted-one-pot-tetrazolopiperidinone-synthesis-by-ugi-reaction
#19
Pravin Patil, Katarzyna Kurpiewska, Justyna Kalinowska-Tłuścik, Alexander Dömling
Ammonia in the tetrazole Ugi variation together with α-amino acid methyl ester-derived isocyanides provides tetrazolopiperidinones in good to high yields in one pot. The scope and limitations of this reaction were investigated by performing >70 reactions. The scaffold is useful to fill high-throughput screening decks and in structure-based drug design.
March 8, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28198608/high-throughput-continuous-hydrothermal-synthesis-of-transparent-conducting-aluminum-and-gallium-co-doped-zinc-oxides
#20
Dougal P Howard, Peter Marchand, Liam McCafferty, Claire J Carmalt, Ivan P Parkin, Jawwad A Darr
High-throughput continuous hydrothermal flow synthesis was used to generate a library of aluminum and gallium-codoped zinc oxide nanoparticles of specific atomic ratios. Resistivities of the materials were determined by Hall Effect measurements on heat-treated pressed discs and the results collated into a conductivity-composition map. Optimal resistivities of ∼9 × 10(-3) Ω cm were reproducibly achieved for several samples, for example, codoped ZnO with 2 at% Ga and 1 at% Al. The optimum sample on balance of performance and cost was deemed to be ZnO codoped with 3 at% Al and 1 at% Ga...
March 8, 2017: ACS Combinatorial Science
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