Combinatorial Chemistry & High Throughput Screening - Volume 15, Issue 10, 2012

D2-like receptors are members of dopamine receptors, including dopamine D2 receptor (D2R), dopamine D3 receptor (D3R), and dopamine D4 receptor (D4R), which modulate behavior, cognition, and emotion. D2-like receptors are critical targets for drug development. Particularly, D3R has been identified as a therapeutic target for antipsychotic and anti-parkinsonian drugs. Recently, the crystal structure of D3R was reporte Read More

Using a support vector machine (SVM), two computational models were built to predict whether a compound is an active or weakly active strand transfer (ST) inhibitor based on a dataset of 1257 ST inhibitors of HIV-1 integrase. The model built with MACCS fingerprints gave a prediction accuracy of 91.82% and a Matthews Correlation Coeffiient (MCC) of 0.73 on test set, and the model built with 40 MOE descriptors gave a Read More

Detecting a small molecular-weight compound by electrospray ionization mass spectrometry (ESI-MS) requires the compound to obtain a charge. Factors such as gas-phase proton affinities and analyte surface activity are correlated with a positive ESI-MS response, but unfortunately it is extremely challenging to predict from a chemical structure alone if a compound is likely to yield an observable molecular-ion peak in an Read More

Stable derivatives of oxaphosphaphenanthrenes were prepared by using the reactions of dialkyl acetylenedicarboxylate with 3-bromo-2-naphthol in the presence of trimethyl or triphenyl phosphite under microwave conditions at 70°C in good yields. Under similar conditions, chromene derivatives were produced by using triethyl phosphite and dialkyl acetylenedicarboxylate in the presence of OH-acids in excellent yields

A series of thiophene derivatives were synthesized via one-pot multicomponent reactions of alkyl bromids, aroyl or alkanoyl isothiocyanates, 1,3-dicarbonyl compounds and secondary amins under microwave irradiation at 80 °C. Particularly valuable features of this method include high yields of products, broad substrate scope, short reaction time and straightforward procedure.

Recyclable ZnO nano-rods catalyst as a most efficient and straightforward protocol for one-pot, threecomponent synthesis of spirooxindole derivatives at room temperature under solvent-free conditions in both reaction media and work-up procedure is described. This method is of great value because of its environmentally benign character, easy handling, high yields, convenient operation (grinding), room temperature, l Read More

Multicomponent reactions involving 4-hydroxycumarine, activated acetylenic compounds and N-nucleophiles under solvent-free conditions were investigated. The reactions could also be extended to quinoline or CH-acides. Substituted chromen could be obtained from this routine, which may have potential applications in drugs fields.

A series of novel diterpenoids including imines, amides and ureas with a dehydroabietyl skeleton were screened to hepatocellular carcinoma (SMMC-7721), lung cancer (A-549), glioma (C-6) and breast carcinoma (MCF-7) tumor cells by MTT method. Their antitumor activity and structure activity relationship were analyzed. Several of the title compounds such as I-2, I-10, I-6 and I-5, possess noticeable antitumor activity ag Read More

A pentafluorophenylammonium triflate (PFPAT) catalyst (10 mol%) efficiently promoted one-pot condensation of β-naphthol, aldehydes, and cyclic 1,3-dicarbonyl compounds in good to excellent yield under mild reaction conditions. These catalytic condensations have advantages from the viewpoint of green chemistry. PFPAT organocatalyst is air-stable, cost-effective, easy to handle, and easily removed from the reaction mixtures.

Three-dimensional pharmacophore hypothesis was established based on a set of known DPP-IV inhibitor using PharmaGist software program understanding the essential structural features for DPP-IV inhibitor. The various marketed or under developmental status, potential gliptins have been opted to build a pharmacophore model, e.g. Sitagliptin (MK- 0431), Saxagliptin, Melogliptin, Linagliptin (BI-1356), Dutogliptin, Carm Read More