Letters in Drug Design & Discovery - Volume 13, Issue 3, 2016

Based on the structure of the previously identified leads, new series of compounds containing 1,2,4-oxadiazole core was designed. A small, diverse library of 51 compounds including both 2-(acylamino)ethyl and 2-ureidoethyl side chains was synthesized using parallel chemistry and tested for antiproliferative activity against prostate cancer DU-145 cell line. Four hit compounds – all belonging to 2-ureidoethyl series – were identi Read More

A series of symmetrical Schiff base derivatives (L1-L7) were designed by a one-pot condensation reaction of various aldehyde/ketone compounds with hydrazine under mild conditions (room temperature, 3 days), using ether as solvent and acetic acid as catalyst. The target products were characterized and analysed by 1H and 13C NMR, FT-IR and liquid chromatography mass spectrometry (LC/MS). Our research focuses on Read More

An assembly of quinoline, triazole and oxime ether in a single molecular entity afforded a new template that has been used for the generation of a small library of molecules as potential cytotoxic agents. These molecules were synthesized successfully via a one pot multistep method using the copper(I)-catalyzed [3+2]-azide-alkyne cycloaddition (CuAAC) in water as the key step. All these compounds were synthesized in good to Read More

Brassinosteroids (BRs) are important plant hormones that play key roles in plant development and defense responses to environmental cues. To explore the inhibition mechanism of BR biosynthesis, we report the synthesis of novel triazole derivatives with dansyl moiety (YCZ-FD) as a fluorescent probe. Inhibition of YCZ-FDs against BR biosynthesis was investigated by an assay method using Arabidopsis grown in the da Read More

Selective inhibition of 11β-hydroxysteroid dehydrogenase type (11β-HSD1) is considered to be a novel molecular target for treating obesity, metabolic syndrome and type 2 diabetes mellitus. Here we presented identification of 11β-HSD1 inhibitors, selected from combinatorial array of substituted 1,2,4-oxodiazoles, by means of molecular shape superposition screening with vROCS program and docking with HYBRID tool. Read More

Cyclin-dependent kinase5 (Cdk5), involved in the processes of neuronal maturation and migration, is expressed in most tissues including proliferation cells. This research is aimed to use Cdk5 as a target for anticancer drug design. Virtual screening of Cdk5 by using Raccoon | AutoDock VS against the National Cancer Institute Diversity Set II has been performed. The selected compounds show binding energy between -10 Read More

Enzyme urease plays an important role in several pathologies, such as urolithiasis, urinary catheter encrustation, hepatic encephalopathy, peptic ulcers, and gastric cancers. Its inhibition, therefore, has a major therapeutic significance. For this purpose, nine natural flavonoids 1-9 were evaluated for their urease inhibitory activity. Five of them (i.e. 1, 3, 7, 8, and 9) showed a urease inhibitory activity with IC50 values betw Read More

PLD-301, a phosphate prodrug of clopidogrel thiolactone discovered by Prelude Pharmaceuticals with the aim to overcome clopidogrel resistance, was evaluated for its in vivo inhibitory effect on ADP-induced platelet aggregation in rats. The potency of PLD-301 was similar to that of prasugrel, but much higher than that of clopidogrel. The results of pharmacokinetic analysis showed that the oral bioavailability of clopidogrel thiol Read More

Aquaculture is currently the source of at least 50% of fish consumed worldwide. Microbes pose an immense threat to present day aquaculture industry. Vibrio anguillarum is one of the causative agents of large scale mortality of cultured marine fishes, especially Asian sea bass (Latescalcarifer). Antibiotic usage to control infection and diseases in aquaculture is the most prevalent choice due to their inexpensiven Read More

Quantitative structure-activity relationships (QSAR) approach is one of the recommended approaches in finding the relationship between molecular structures of amino acids and the activity of peptide drugs. In this work, variable screening by stepwise multiple regression (SMR) technique, a multiple linear regression (MLR) model was built with a new descriptor of amino acids-SVGT. Predictive ability and robustness of the mod Read More