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ACS Combinatorial Science

Balakrishnan Rajarathinam, Kandhasamy Kumaravel, Gnanasambandam Vasuki
Synthesis of the 2-aza analogues of pyrrolizidine and spirooxindole-2-azapyrrolizidine hybrid, a spiro-tetracyclic scaffold possessing multiple contiguous stereocenters, by an exclusive regio-, chemo-, and diastereoselective multicomponent reaction in water is reported. This logical and didactical tactic has integrated the principles of an ideal organic synthesis, privileged substructure-based diversity-oriented synthesis, and biology-oriented synthesis to access hybrid heterocyclic scaffolds.
June 20, 2017: ACS Combinatorial Science
Seda Çakir, Erwin Bauters, Guadalupe Rivero, Tom Parasote, Johan Paul, Filip E Du Prez
The synthesis of microcapsules via in situ polymerization is a labor-intensive and time-consuming process, where many composition and process factors affect the microcapsule formation and its morphology. Herein, we report a novel combinatorial technique for the preparation of melamine-formaldehyde microcapsules, using a custom-made and automated high-throughput platform (HTP). After performing validation experiments for ensuring the accuracy and reproducibility of the novel platform, a design of experiment study was performed...
June 15, 2017: ACS Combinatorial Science
Samira Arefi-Oskoui, Alireza Khataee, Vahid Vatanpour
In this research, MgAl-CO32- nanolayered double hydroxide (NLDH) was synthesized through a facile co-precipitation method followed by a hydrothermal treatment. The prepared NLDHs were used as a hydrophilic nanofiller for improving the performance of the PVDF-based ultrafiltration membranes. The main objective of this research was to obtain the optimized formula of NLDH/PVDF nanocomposite membrane presenting the best performance using computational techniques as a cost-effective method. For this aim, an artificial neural network (ANN) model was developed for modeling and expressing the relationship between the performance of the nanocomposite (pure water flux, protein flux and flux recovery ratio) and the affecting parameters including the NLDH, PVP 29000 and polymer concentrations...
June 7, 2017: ACS Combinatorial Science
Li-Yan Zeng, Teng Liu, Jie Yang, Yueli Yang, Chun Cai, Shu-Wen Liu
A facile and versatile "on-water" protocol for the synthesis of pyrazolo[3,4-b]pyridinones was developed by the unprecedented construction of two rings and five new bonds in one-pot. It was proved that water was an important promoter of the reaction and PEG2000 was found to improve the reaction in terms of yield. 32 Derivatives were newly synthesized and most of them were prepared in an hour. The scope and limitation indicated that electron withdrawing groups substituted on synthons, substituted benzoyl acetonitriles or aryl aldehydes, were helpful to construct the pyrazolo[3,4-b]pyridinones...
June 5, 2017: ACS Combinatorial Science
Dongyue Xin, Andrew Jeffries, Kevin Burgess
As part of a program to design small molecules that bind proteins, we require cyclic peptides (or peptidomimetics) that are severely constrained such that they adopt one predominant conformation in solution. This paper describes syntheses of the 13-membered cyclic tetrapeptides 1 containing aminopyrrolidine carboxyl (APC) residues. A linear precursor was prepared and used to determine optimal conditions for cyclization of that substrate. A special linker was prepared to enable cyclization of similar linear peptidomimetics on a solid phase, and the solution-phase cyclization conditions were shown to be appropriate for this too...
May 31, 2017: ACS Combinatorial Science
Samuel Guérin, Brian Elliott Hayden, Dan Hewak, Chris Vian
A combinatorial synthetic methodology based on evaporation sources in ultra-high vacuum has been used to directly synthesise compositional gradient thin film libraries of the amorphous phases of GeSbTe alloys at room temperature over a wide compositional range. An optical screen is described which allows the rapid parallel mapping of the amorphous to crystalline phase transition temperature, and the optical contrast associated with the phase change, on such libraries. The results are shown to be consistent with the literature for compositions where published data are available along the Sb2Te3-GeTe tie line...
May 25, 2017: ACS Combinatorial Science
Fang Ren, Ronald Pandolfi, Douglas Van Campen, Alexander Hexemer, Apurva Mehta
Investment in brighter sources and larger and faster detectors has accelerated the speed of data acquisition at national user facilities. The accelerated data acquisition offers many opportunities for the discovery of new materials, but it also presents a daunting challenge. The rate of data acquisition far exceeds the current speed of data quality assessment, resulting in less than optimal data and data coverage, which in extreme cases forces recollection of data. Herein, we show how this challenge can be addressed through the development of an approach that makes routine data assessment automatic and instantaneous...
May 24, 2017: ACS Combinatorial Science
Chun Liu, Daniel Dermody, Keith Harris, Thomas Boomgaard, Jeff Sweeney, Daryl Gisch, Bob Goltz
A novel high-throughout (HTR) ion-exchange (IEX) resin workflow has been developed for characterizing ion exchange equilibrium of commercial and experimental IEX resins against a range of different applications where water environment differs from site to site. Because of its much higher throughput, design of experiment (DOE) methodology can be easily applied for studying the effects of multiple factors on resin performance. Two case studies will be presented to illustrate the efficacy of the combined HTR workflow and DOE method...
May 18, 2017: ACS Combinatorial Science
Hung H Nguyen, Hiroyuki Oguchi, Le Van Minh, Hiroki Kuwano
We conducted a high-throughput investigation of the fundamental properties of (Mg,Hf)xAl1-xN thin films (0 < x < 0.24) aiming for developing high-performance AlN-based piezoelectric materials. For the high-throughput investigation, we prepared composition-gradient (Mg,Hf)xAl1-xN films grown on a Si(100) substrate at 600 °C by cosputtering AlN and MgHf targets. To measure the properties of the various compositions at different positions within a single sample, we used characterization techniques with spatial resolution...
May 16, 2017: ACS Combinatorial Science
Hoang D 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)...
May 15, 2017: ACS Combinatorial Science
Beheshteh Asadi, Amir Landarani-Isfahani, Iraj Mohammadpoor-Baltork, Shahram Tangestaninejad, Majid Moghadam, Valiollah Mirkhani, Hadi Amiri Rudbari
Unsymmetrical 1,2,5,6-tetrahydropyridine-3-carboxylate were obtained for the first time from a five-component Fe3O4@TDSN-Bi(III)-catalyzed reaction of aryl aldehydes, aryl amines and ethyl acetoacetate. This magnetically separable catalyst enabled the selective incorporation of two different aryl amines or two different aryl aldehydes into the products, and provided excellent yields, short reaction times, mild reaction conditions, satisfactory catalyst recyclability, and low catalyst loading.
May 9, 2017: ACS Combinatorial Science
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 nonequivalent nucleophilic centers on benzimidazole moiety were manipulated elegantly by different reaction conditions to achieve the skeletal diversity.
May 3, 2017: ACS Combinatorial Science
Alejandro Speck-Planche, M Natália 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 because of 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)...
May 1, 2017: ACS Combinatorial Science
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 function of protein. Here, we presented the modular assembly of secondary structures (MASS) for constructing a combinatorial library. In this approach, secondary structure elements were extracted from natural existing protein. The common linkers were flanking secondary structure elements, and then secondary structure elements were digested by Hinf I restriction endonuclease that was used in the construction of combinatorial library for the first time...
April 28, 2017: ACS Combinatorial Science
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 antigenital 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, multicomponent manner when 3-oxo-3-phenylpropanenitriles, hydrazine (precursors for 5-aminopyrazoles) and 4-(methylthio)-4H-chromenes were heated in refluxing ethanol...
April 18, 2017: ACS Combinatorial Science
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
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 13, 2017: ACS Combinatorial Science
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 13, 2017: ACS Combinatorial Science
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 24 magnesium ethoxide samples with excellent reproducibility and morphological control comparable to a conventional experiment...
April 13, 2017: ACS Combinatorial Science
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 stereoselective multicomponent 1,3-dipolar cycloaddition strategy.
April 11, 2017: ACS Combinatorial Science
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