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Combinatorial Chemistry Techniques (0):
Recent article
Combinatorial Chemistry Techniques
Abstract
We present an application of in silico quantitative structure-activity relationship (QSAR) models to establish a new ligand-based computational approach for generating virtual libraries. The Free-Wilson methodology was applied to extract rules from two data sets containing compounds which were scree...
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PMID: 20981520
PDF is available here.
PDF is available here.
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Abstract
In the 1990s, a technique was developed to transfer proteins from electrophoresis gels onto poly(vinylidene difluoride) (PVDF) membranes, digest the proteins on the membranes with proteases such as trypsin and analyze the resulting peptides on the membranes directly by mass spectrometry to identify t...
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PMID: 21848805
PDF is available here.
PDF is available here.
Abstract
A variety of electrophiles (anhydrides, acid chlorides, carbonochloridates, sulfonyl chlorides, and alkyl bromides) react with 3-methoxy-2H-indazole (1a), benzoxazin[3,2-b]indazole (1d), and oxazolino[3,2-b]indazole (1e) - substrates available by the Davis-Beirut reaction - t...
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PMID: 21612219
PDF is available here.
PDF is available here.
Abstract
Regiocontrolled oxidative cyclizations of 3-substituted indoles are described herein. Specifically, it is shown that the installation of a chloride at C2 alters the inherent propensity for cyclization at the 2-position of indole so as to favor the 4-position, enabling the constructio...
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PMID: 21615098
PDF is available here.
PDF is available here.
Abstract
A visualization plot of a dataset of molecular data is a useful tool for gaining insight into a set of molecules. In chemoinformatics, most visualization plots are of molecular descriptors, and the statistical model most often used to produce a visualization is principal component an...
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PMID: 21696145
PDF is available here.
PDF is available here.
Abstract
An efficient one-pot procedure that provides a direct access to polycyclic hexahydrocyclopenta[b]quinoline derivatives having five stereogenic centers has been developed. The system displays great tolerance toward different aldehydes, anilines, and nitroalkenes. The products are obta...
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PMID: 21661751
PDF is available here.
PDF is available here.
Abstract
A new approach to the Fischer-indole synthesis is reported that uses the reactive intermediate benzyne. The addition of N-tosyl hydrazones to arynes, generated through fluoride activation of 2-(trimethylsilyl)phenyl triflate precursors, leads to efficient N-arylation. Addition of a L...
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PMID: 21671610
PDF is available here.
PDF is available here.
Abstract
A new method for the stereoselective synthesis of tetrahydropyrroloindoles and hexahydropyrroloquinolines of general structure 8 is described. These products are formed through cascade Pd-catalyzed coupling reactions between aryl chlorides and unsaturated amine substrates 5. A single...
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PMID: 21604733
PDF is available here.
PDF is available here.
Abstract
We report quantitative structure-activity relationship (QSAR) models for 1223 structurally diverse sEH inhibitors produced by combinatorial library design and synthesis. Daylight fingerprints, MOE 2D and DragonX descriptors were generated for QSAR modeling approaches. Using these descriptors, a numb...
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PMID: 21615155
PDF is available here.
PDF is available here.
Abstract
A convenient iron-catalyzed procedure to prepare trifluoromethylated vinyl- and alkynylcyclopropanes in a chemo- and diastereoselective manner is presented. The active diazo compound (trifluoromethyl diazomethane) is generated in situ and used in the concomitant cyclopropanation reac...
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PMID: 21591649
PDF is available here.
PDF is available here.
Abstract
A Brønsted acid-catalyzed Prins-type cyclization sequence to construct spirooxindole pyrans in high yields and excellent diastereoselectivity has been developed. The combination of a β-hydroxy dioxinone fragment and isatin dimethyl acetal generate oxa-spirooxindoles efficiently. Th...
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PMID: 21591768
PDF is available here.
PDF is available here.
Abstract
A new organocatalytic approach for the synthesis of a variety of α-alkyl, α-phenylselenyl ketones as well as their corresponding esters and amides, by the addition of α-selenocarbonyl derivatives to nitroalkenes catalyzed by thiourea or squaramide cinchona catalysts, is presented....
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PMID: 21591622
PDF is available here.
PDF is available here.
Abstract
Regioselective, catalyst-controlled monoalkylations of cis-vicinal diol motifs in carbohydrate derivatives, using a diphenylborinic ester precatalyst, are described. Selective installation of benzyl, naphthylmethyl, 4-bromobenzyl and benzyloxymethyl protective groups at a single seco...
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PMID: 21591630
PDF is available here.
PDF is available here.
Abstract
An efficient strategy for the synthesis of a variety of 2-mercaptobenzothiazole derivatives has been developed. The reaction proceeded from o-haloaniline derivatives and carbon disulfide via a tandem reaction in the presence of 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) to afford the c...
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PMID: 21591631
PDF is available here.
PDF is available here.
Abstract
The synthesis of imidazolinium salts from the reaction of formamidines and (2-bromoethyl)diphenylsulfonium triflate is described. A variety of symmetrical and unsymmetrical imidazolinium triflate salts were synthesized in high yield in short reaction times under mild conditions. Arom...
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PMID: 21591804
PDF is available here.
PDF is available here.
Abstract
A direct highly diastereo- and enantioselective asymmetric vinylogous Mannich-type (AVM) reaction of aldimines with nonactivated natural α-angelica lactone has been successfully developed. It was demonstrated that the nonactivated natural α-angelica lactone is a useful vinylogous n...
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PMID: 21595425
PDF is available here.
PDF is available here.
Abstract
A cascade reaction of 2-ethynylaryl methylenecyclopropane with sulfonyl azide catalyzed by copper(I) iodide under mild conditions is described, which provides a novel and efficient route for the generation of fused indolines.
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PMID: 21604754
PDF is available here.
PDF is available here.
Abstract
Acetoxy Meldrum's acid can serve as a versatile acyl anion equivalent in the Pd-catalyzed asymmetric allylic alkylation. The reaction of this nucleophile with various meso and racemic electrophiles afforded alkylated products in high yields and enantiopurities. These enantioenriched...
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PMID: 21615099
PDF is available here.
PDF is available here.
Abstract
5-tert-Butoxycarbonylamino-5-carbethoxy-2-tert-butyldimethylsilyloxy-cyclopentadiene undergoes a Diels-Alder reaction exclusively from the face syn to the nitrogen functionality. Complete reversal of facial bias may be achieved, but at the cost of diminished reactivity, through steri...
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PMID: 21615101
PDF is available here.
PDF is available here.
Abstract
We review recent trends and observations to successfully expand the access to bioactive chemical space, including the feedback from hit assessment interviews of high-throughput screening campaigns; recent successes with chemogenomics target family approaches, the identification of new relevant targe...
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PMID: 21554080
PDF is available here.
PDF is available here.
Biochimica et Biophysica Acta (1810)6 2011
Abstract
Quantitative modeling of the self-assembly of DNA tiles leading either to defined end-products or distribution of biopolymers is of practical importance for biotechnology and synthetic biology.
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PMID: 21435376
PDF is available here.
PDF is available here.
Organic Letters (13)6 2011
Abstract
An efficient copper-catalyzed approach to quinazolinone derivatives has been developed, and the protocol uses cheap and readily available substituted 2-halobenzamides and (aryl)methanamines as the starting materials as well as economical and environmentally friendly air as the oxidan...
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PMID: 21344914
PDF is available here.
PDF is available here.
Organic Letters (13)6 2011
Abstract
The first class of bifunctional cinchona-alkaloid catalysts incorporating a urea moiety at C-5' has been developed. These materials catalyze the efficient and highly enantioselective 1,2-addition of nitromethane to trifluoromethylketones to form synthetically pliable products incorpo...
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PMID: 21338077
PDF is available here.
PDF is available here.
Organic Letters (13)5 2011
Abstract
A concise enantioselective synthetic route to a potent GPR40 agonist AMG 837 is described. The crucial catalytic asymmetric conjugate addition of terminal alkyne was promoted by a soft Lewis acid/hard Brønsted base cooperative catalyst, allowing efficient construction of the requisi...
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PMID: 21291204
PDF is available here.
PDF is available here.
Natural Product Reports (28)1 2011
Abstract
This review surveys the biological activities and the iterative and recursive biosynthetic mechanisms of fungal cyclooligomer depsipeptides, and their structural diversification by various combinatorial biosynthetic methods.
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PMID: 20959929
PDF is available here.
PDF is available here.
Abstract
We describe a complementary technique in the library design process, termed ProSAR, to effectively cover the accessible pharmacophore space around a given scaffold. With this method reagents are selected such that each R-group on the scaffold has an optimal coverage of pharmacophoric features. This...
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PMID: 20981522
PDF is available here.
PDF is available here.
Abstract
We present our efforts to implement a multi-objective optimization method, MEGALib, custom-designed to the library design problem. The method exploits existing knowledge, e.g. from previous biological screening experiments, to identify and profile molecular fragments used subsequently to design comp...
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PMID: 20981518
PDF is available here.
PDF is available here.
Abstract
We will discuss each factor and how it was applied to the design and assembly of one or more fragment collections in a major pharmaceutical company setting. We will also present examples and statistics of screening results from such collections and how subsequent collections can be improved. Lastly,...
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PMID: 20981526
PDF is available here.
PDF is available here.
Abstract
Combinatorial chemistry with two or more diversity points often leads to an immense number of theoretical products. It is sensible to select the reagents based on the desired properties of the products in the hope of maximizing the usefulness of the synthesized molecules. The presented tool enables...
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PMID: 20981532
PDF is available here.
PDF is available here.
Abstract
We describe how CLEVER is used and offer advice in interpreting the results....
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PMID: 20981533
PDF is available here.
PDF is available here.
Abstract
We describe an algorithm for the design of lead-generation libraries required in combinatorial drug discovery. This algorithm addresses simultaneously the two key criteria of diversity and representativeness of compounds in the resulting library and is computationally efficient when applied to a lar...
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PMID: 20981519
PDF is available here.
PDF is available here.
Nature Biotechnology (28)11 2010
Abstract
We apply the latter strategy to antibody discovery, using a library of ∼10,000 human germline antibody Fabs created by de novo DNA synthesis and automated protein expression and purification. In multiplexed screening assays, we obtained specific hits against seven of nine antigens. Using sequence-...
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PMID: 20972421
PDF is available here.
PDF is available here.
Chemical Communications (46)40 2010
Abstract
Fluorous diastereomeric mixture synthesis (FDMS) is introduced and demonstrated in the synthesis of six diastereomers of hydantoin-fused hexahydrochromeno[4,3-b]pyrroles.
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PMID: 20844802
PDF is available here.
PDF is available here.
Abstract
We performed a phenotype-driven high throughput screening with a random siRNA library, in search of novel genes that can accelerate murine preosteoblast MC3T3-E1 cell proliferation. Three siRNAs screened from the library were able to enhance MC3T3-E1 cell proliferation significantly. One of the prol...
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PMID: 20712584
PDF is available here.
PDF is available here.
Abstract
Polyanhydrides are a class of surface eroding biomaterials with applications in vaccine and drug delivery. With the complexity and fragile nature of many protein molecules used in therapeutic treatments and vaccines, devices capable of protecting and preserving the functionality of these proteins ar...
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PMID: 20388561
PDF is available here.
PDF is available here.
Abstract
We describe a convenient and robust ligase-independent method for construction of combinatorial and random mutant libraries. The homologous genes flanked by plasmid-derived DNA sequences are fragmented, and the random fragments are reassembled in a self-priming polymerase reaction to obtain chimeric...
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PMID: 20350580
PDF is available here.
PDF is available here.
Abstract
Chiral beta-fluoroamines are increasingly prevalent in medicinal compounds, but there are few efficient methods to access them from achiral starting materials. To address this, a multicomponent organocascade reaction was developed in which chiral alpha-fluoro-beta-amino aldehydes were generated in a...
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PMID: 20575576
PDF is available here.
PDF is available here.
Nanotechnology (21)29 2010
Abstract
The characterization of biodistribution is a central requirement in the development of biomedical applications based on the use of nanoparticles, in particular for controlled drug delivery. The blood circulation time, organ biodistribution and rate of excretion must be well characterized in the proc...
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PMID: 20601764
PDF is available here.
PDF is available here.
Abstract
New multicomponent reactions of aldehydes, isocyanides, trialkylboron reagents and dipolarophiles have been developed as an efficient route to diverse scaffolds, including aziridines, oxazolidines and poly-substituted pyrrolidines. This chemistry, inspired by a report by Hesse in 196...
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PMID: 20509128
PDF is available here.
PDF is available here.
Abstract
We have developed has made it possible to generate diverse analogues based on structurally novel marinopyrroles for study of potential antibiotic and anticancer activities....
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PMID: 20429575
PDF is available here.
PDF is available here.
Biomaterials (31)19 2010
Abstract
Cells are known to sense and respond to the physical properties of their environment and those of tissue scaffolds. Optimizing these cell-material interactions is critical in tissue engineering. In this work, a simple and inexpensive combinatorial platform was developed to rapidly screen three-dimen...
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PMID: 20378163
PDF is available here.
PDF is available here.
Abstract
Since the middle of 1990s, the development of combinatorial chemistry along with the high throughput screening have led to some lack of interest for natural products from the pharmaceutical industry. Moreover, purification and optimization of natural compounds are very often difficult and animal exp...
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PMID: 20637355
PDF is available here.
PDF is available here.
Biochemistry (Washington) (49)26 2010
Abstract
We describe comprehensive mutagenesis of the light chain complementarity determining regions (CDRs) of HIV-1 antibody D5 (which binds its target, "5-Helix", with a reported K(D) of 50 pM). Combinatorial scanning mutagenesis libraries were prepared in which CDR residues on the D5 light chain were var...
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PMID: 20518570
PDF is available here.
PDF is available here.
Abstract
We report a solid-phase synthetic route to large combinatorial variations of this fundamental scaffold, extending the variety of substituted biomimetic molecules available to successfully implement the Distributed Drug Discovery (D3) project. In a single solid-phase sequence, compatible with basic a...
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PMID: 20657403
PDF is available here.
PDF is available here.
Abstract
A palladium-catalyzed diacetoxylation of alkenes in the presence of peracetic acid and acetic anhydride was developed to produce diacetates efficiently and diastereoselectively. Due to its mild conditions, this method was suitable for a broad range of substrates encompassing conjugated and nonconjug...
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PMID: 20455553
PDF is available here.
PDF is available here.
Abstract
The utility of the hetero-bismetallating reagent 1,3-dimethyl-2-trimethylstannyl-2-bora-1,3-diazacyclopentane (1) has not been fully realized because of the hydrolytic instability of the products derived from catalyzed vicinal syn-additions to alkynes. The isolation of a variety of such adducts deri...
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PMID: 20459076
PDF is available here.
PDF is available here.
Abstract
The first Brønsted acid catalyzed asymmetric Mukaiyama aldol reaction of aldehydes using silyl enol ethers of ketones as nucleophiles has been reported. A variety of aldehydes and silyl enol ethers of ketones afforded the aldol products in excellent yields and good to excellent enantioselectivities...
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PMID: 20465277
PDF is available here.
PDF is available here.
Abstract
Abstract
We demonstrate that reversible acylhydrazone formation is an effective chemistry for biological dynamic combinatorial library formation. In the presence of aniline as a nucleophilic catalyst, dynamic combinatorial libraries equilibrate rapidly at pH 6.2, are fully reversible, and may be switched on...
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PMID: 20489719
PDF is available here.
PDF is available here.
Abstract
The latest advances in combinatorial peptide ligand libraries, with their unique performance in discovering low-abundance species in proteomes, are reviewed here. Explanations of mechanism, potential applications, capture of proteomes at different pH values to enhance the total catch and quantitativ...
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PMID: 20536309
PDF is available here.
PDF is available here.
Abstract
We investigated the influence of rigidity of the piperazine region on the biological activity. Several modifications were explored. Various linkers, such as amide, urea, carbamate, or alkoxyphenyl were inserted between the piperazine and the lipophilic chain. Also, modification of the piperazine cor...
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PMID: 20417107
PDF is available here.
PDF is available here.
Chemical Communications (46)18 2010
Abstract
Dynamic mixtures generated by reversible aminal formation of fragrance aldehydes with N,N-dibenzyl alkyldiamines in aqueous systems were found to be suitable delivery systems for the controlled release of bioactive volatiles.
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PMID: 20386798
PDF is available here.
PDF is available here.
Abstract
We present historic as well as current approaches to peptide discovery and GPCR deorphanization. We conclude that parallel and combinatorial discovery methods are likely to represent the most fruitful avenues for both peptide discovery as well as for matching the remaining GPCRs with their peptide l...
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PMID: 20446073
PDF is available here.
PDF is available here.
Abstract
Novel reaction of tetranitromethane (TNM) with electrophilic alkenes in the presence of triethylamine yielding substituted 3-nitroisoxazoles was found and studied. Triethylamine increases the reactivity of TNM toward electrophilic alkenes promoting their heterocyclization, and the reactions proceed...
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PMID: 20384287
PDF is available here.
PDF is available here.
Abstract
An efficient palladium-catalyzed protocol for the synthesis of 3-arylidene-2-oxindoles has been developed. In this approach, a sequential one-pot six-component reaction via Ugi/Heck carbocyclization/Sonogashira/nucleophilic addition was used for the synthesis of the desired skeleton.
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PMID: 20387848
PDF is available here.
PDF is available here.
Journal of Proteomics (73)7 2010
Abstract
We have unambiguously detected several others like, for instance: heat shock protein (81 kDa), proteasome subunit (30 kDa), protease inhibitor (8 kDa), hevamine A (43 kDa) and glyceraldehyde-3-phosphate dehydrogenase (37 kDa). Gene Ontology analysis of analyzed fractions has shown that major functio...
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PMID: 20226888
PDF is available here.
PDF is available here.
Abstract
We have now addressed this question by simulating a set of libraries containing from 65 to 4828 compounds under a range of different building block and template concentrations. We investigated the effect of library size on (i) the probability of detecting any amplification; (ii) the probability of d...
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PMID: 20392045
PDF is available here.
PDF is available here.
Abstract
We developed which can be easily separated from the products by simple filtration. This gave us the opportunity to use this catalyst in an automated chemical synthesis station (Chemspeed ASW-2000). Studies and results about the preparation of the catalyst, its use in different solvent systems, its r...
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PMID: 20657466
PDF is available here.
PDF is available here.
Chemical Communications (46)16 2010
Abstract
The enantioselective three-component Michael addition-Pictet-Spengler sequence of beta-ketoesters 1, alpha,beta-unsaturated aldehydes 2 and tryptamines 4 represents a facile and rapid one-pot access to highly substituted indoloquinolizidines in moderate to excellent yields and good to excellent enan...
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PMID: 20369165
PDF is available here.
PDF is available here.
Chemical Communications (46)16 2010
Abstract
This communication reports a new technology platform that advantageously combines organic solvent nanofiltration (a newly emerging technology capable of molecular separations in organic solvents) with solution phase peptide synthesis-Membrane Enhanced Peptide Synthesis (MEPS).
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PMID: 20369190
PDF is available here.
PDF is available here.