Combinatorial Chemistry & High Throughput Screening - Volume 15, Issue 6, 2012

In the life cycle of hepatitis C virus (HCV), NS3/NS4A protease has been proved to play a vital role in the replication of the HCV virus. Narlaprevir and its derivatives, the inhibitors of NS3/NS4A, would be potentially developed as important anti-HCV drugs in the future. In this study, quantitative structure-activity relationship (QSAR) analyses for 190 narlaprevir derivatives were conducted using comparative molecular field analysi Read More

The iodocyclization of functionally-substituted alkynes provides an excellent way to prepare a wide range of iodoheterocycles, which can then be readily elaborated through palladium-catalyzed Suzuki-Miyaura, Sonogashira, Heck, Hartwig-Buchwald, and carbonylation processes into libraries of medicinally relevant heterocycles. The synthesis of libraries of indoles, benzofurans, benzothiophenes, isocoumarins and pyrones, cyclic Read More

Affinity selection-mass spectrometry (AS-MS) is a sensitive technology for identifying small molecules that bind to target proteins, and assays enabled by AS-MS can be used to delineate relative binding affinities of ligands for proteins. 'Indirect' AS-MS assays employ size-exclusion techniques to separate target-ligand complexes from unbound ligands, and target-associated ligands are then specifically detected by li Read More

Polymerase chain reaction (PCR) is one of the most popular molecular biological techniques and has been widely applied in many areas. However, PCR still faces challenges nowadays. During recent decades, the experimental procedure of PCR, including the primer design, was always the focus of attention, while little attention was paid to the analysis of the PCR template, and still nobody can accurately predict whether or not a Read More

Acetylcholinesterase has long been considered as a target for Alzheimer disease therapy. In this work, several classification models were built for the purpose of distinguishing acetylcholinesterase inhibitors (AChEIs) and decoys. Each molecule was initially represented by 211 ADRIANA.Code and 334 MOE descriptors. Correlation analysis, F-score and attribute selection methods in Weka were used to find the best reduced set Read More

An efficient synthesis of dialkyl pyrrolo[2,1-a]isoquinoline-2,3-dicarboxylates, pyrrolo[1,2-a]quinoline-1,2- dicarboxylates and indolizines is described via one-pot reactions of isoquinoline, quinoline or pyridine and phenacyl bromids with dialkyl acetylenedicarboxylates or diaryloylacetylene under solvent-free conditions at 50°C. The mild reaction conditions and high yields of the products exhibit the good synthetic advantage of the Read More

Chiral analysis of profens in human plasma is an important area of research due to different pharmaceutical activities of their enantiomers. The solid phase extraction of ibuprofen and flurbiprofen from human plasma was carried out on C18 cartridges by using phosphate buffer (50 mM, pH 6.0) followed by elution with methanol. Chiral-HPLC was performed on AmyCoat RP (150 mm x 46 mm, 3 μm particle size) column by usi Read More