Combinatorial Chemistry & High Throughput Screening - Volume 17, Issue 5, 2014

Both a development of resistance to artemisinin monotherapy and lack of effective vaccine against malaria have created the urgent need for the development of new and efficient antimalarial agents. In this background, we have developed here a linear discriminant analysis (LDA) model and a few 3D-pharmacophore models for the classification of diverse quinolone compounds based on their antimalarial potency against Plasm Read More

The identification of endocrine-disrupting chemicals (EDCs) is one of the important goals of environmental chemical hazard screening. The adverse health effects of EDCs in humans have been demonstrated to involve the developmental, reproductive, neurological, cardiovascular, metabolic, and immune systems. The present study reports QSAR classification studies on a large database comprising 8,212 compounds collected fro Read More

Liquid-phase combinatorial library synthesis is commonly developed into the viable alternatives or adjunct across the broad spectrum of polymer-supported organic chemistry. It includes the use of soluble polymer supports in the combinatorial synthesis of peptides and small-molecular library compounds which act as catalyst and reagent supports. It also includes high throughput biological screening with generation and evalua Read More

In this paper, commercially available ZnO was found to be a highly effective catalyst for three-component coupling reactions of alkynes, aldehydes/or ketone and amines (A3-coupling) via C-H activation. The reactions could be applied to both aromatic and aliphatic aldehydes. Nearly quantitative yields of the desired products were obtained in most cases. No co-catalyst or activator is required, and water is the only by- Read More

Marine organisms have been increasingly regarded as an excellent source of bioactive molecules for human health. As part of an on-going study to elucidate the chemical composition and biological activity of Marthastherias glacialis, we report here the lipidomic profile of this organism and screening for anticancer activity. Two classes of biologically active metabolites were identified and quantified by a GC-MS optimized met Read More

Direct renin inhibitors (DRIs) have increasingly shown a significant advantage in the treatment of hypertension and protection of target organs. In this paper, a series of azaindole class renin inhibitors were subjected to 3D-QSAR study using Topomer CoMFA. Five kinds of splitting mode for different fragment cutting and 6 different training and test sets grouping were attempted to build consensus models. The results indicat Read More

In the current study, identification of new potent small inhibitors of human lysosomal acid lipase using structure-based methods has been reported. Virtual Screening (VS), compounds from literature and molecular docking studies were employed to find the suitable inhibitors against lysosomal acid lipase (LAL). Specifically for this study a homology model of LipA enzyme was generated based on the structure of dog gastric lipas Read More