Combinatorial Chemistry & High Throughput Screening - Volume 17, Issue 8, 2014

Let's consider the growing popularity of phenotypic screens within the drug development community. Biochemical assays once dominated the field of high throughput chemical screening, but phenotypic experiments are more adept at modeling real physiological behavior, and can simultaneously mimic drug delivery factors including cell membrane permeability, intracellular localization, and aspects of transport and Read More

The dissolution of the antihypertensive AT1 antagonist olmesartan in methanol generates in situ a new highly bioactive methyl ether analogue via SN1 mechanism involving an intramolecular proton transfer from carboxyl to hydroxyl group. Theoretical calculations confirmed the thermodynamic control preference of methyl ether versus the antagonistic product methyl ester. Α facile synthetic method for olmesart Read More

DiHydroOrotate DeHydrogenase [huDHODH] is a therapeutic target for Rheumatoid arthritis [RA]. Leflunomide [A771726] is a widely used synthetic inhibitor against huDHODH. We to find more efficient lead like compounds. A four featured E-Pharmacophore A1D4H6R7 was built based on the inhibitor A771726. This pharmacophore was validated by checking its ability to identify known highly active inhibitors of huDHODH and a Read More

In our continued quest for novel stable carbenes, silylenes, and germylenes, here we compare and contrast multiplicities and relative stabilities of carbenes affected with four different α-ylides. The latter include carbon, immonium, phosphorus, and sulfur ylides substituted at the alpha positions of carbenes with acyclic, cyclic and cyclicunsaturated structural frameworks. Related thermodynamic data are calculated at B3LYP/6-31 Read More

Plasmodium falciparum is the most lethal form of the genus Plasmodium which causes malaria, a ‘disease of antiquity’. Globally it affects the health and socio-economic development of a large population especially in Sub-Saharan Africa and Southeast Asia. The Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) is an important target of antimalarial drugs. Mutations at the active site of Pf Read More

Many large-scale applications of the organophosphate pesticide malathion have led to widespread environmental contamination. Concentrations are found in the environment well above those which are harmful to humans and environmental organisms. No current method of detection for this pesticide is rapid, cost-effective, and specific for malathion. Therefore, we utilized a stringent Systematic Evolution of Ligands by Expone Read More

1,3-dipolar cycloaddition procedure is one of the most widely practiced methods in order to synthesize heterocyclic compounds. Although, it seems very simple, but, there are numerous precursors of heterocyclic molecules who have more than one positions to react with a 1,3–dipole species. As a result, while using a precursor with more than one position for reaction, it is probable to synthesize several products with different stru Read More

In order to find a thriving quantitative structure-activity relationship for antitrypanosomal activities (against Trypanosma brucei rhodesiense) of polyphenols that belong to different structural groups, multiple linear regression (MLR) and artificial neural networks (ANN) were employed. The analysis was performed on two different-sized training sets (59% and 78% molecules in the training set), resulting in relatively successful Read More

A 2, 2`azino-bis-(3-ethyl-benzothiazoline-6-sulphonate) radical cation-based method was optimized in 96 well plates to evaluate the comparative scavenging potential of phenolic and non-phenolic group of molecules with respect to control. The interactions of these molecules with ABTS radical cation were quantified on the basis of their relative influence on the bleaching of a bluish-green color complex in a structure- and dose- Read More

Forty five extracts fraction of nine selected Indian medicinal plants, based on their use in traditional systems of medicine were analyzed for their antioxidant potential. All the extracts were investigated for phenol content value calculated in Gallic acid equivalents (% of GAE) and antioxidant potential. Moreover, total phenolic content (% dw equivalents to gallic acid) of all plant extracts were found in the range of 3.04 to 24.03 Read More