Combinatorial Chemistry & High Throughput Screening - Volume 7, Issue 4, 2004

In this review, we discuss a number of computational methods that have been developed or adapted for molecule classification and virtual screening (VS) of compound databases. In particular, we focus on approaches that are complementary to high-throughput screening (HTS). The discussion is limited to VS methods that operate at the small molecular level, which is often called ligand-based VS (LBVS), and does not Read More

Lead identification and optimisation have evolved into multidimensional, multidisciplinary and information-driven processes. Herein, we review the contribution of computational chemistry to these processes. We focus on computational approaches developed for modelling biopharmaceutical properties, including in vitro activity, selectivity, absorption, distribution, metabolism, excretion and toxicity. Whenever possible, successf Read More

There is a need for fast testing of drug candidates for properties of pharmacokinetics and pharmacodynamics importance, in particular lipophilicity and acidity. These two parameters can conveniently be estimated by gradient reversed-phase HPLC. Appropriate conventional organic solvent gradient and the new pH gradient HPLC procedures are presented. The chromatographic parameter of lipophilicity, log kw, can be deter Read More

Stationary phases with specific structural properties for high-throughput liquid chromatographic (LC) techniques are described. Special attention was paid to phases with special structural properties, mainly containing internal functional group (e.g. amide). Such materials are generally called “embedded phases”. There are phases created in amidation process of aminopropylated silica gel, especially phases based on biological Read More

The performance of artificial neural network (ANN) in predicting the affinity of a series of 65 new azapirone derivatives for rat brain serotonin 5-HT1A receptors based on high-performance liquid chromatography (HPLC) retention data and on non-empirical structural parameters of the compounds' was studied. Affinity of the agents for rat brain 5-HT1A receptors were assessed in vitro and expressed as inhibitor constant Read More

Artificial neural networks (ANNs) have been applied for the quantitative structure-activity relationships (QSAR) studies of antibacterial activity against Escherichia coli, Serratia marcescens, Proteus vulgaris, Klebsiella pneumoniae and Pseudomonas aeruginosa of a large series of new imidazole derivatives. Antibacterial activity against individual bacteria, expressed as logarithm of reciprocal of the minimal inhibitory con Read More

Multicomponent essential oils Tagetes Minuta and Poleo as well as pure limonene were encapsulated in Tween doped-high methoxylated pectin gels. Optical microscopy reveals that the obtained gels containing limonene consisted in a highly heterogeneous oil-in-water emulsion stabilised by the gelled medium. The influence of limonene encapsulation in pectin gelation kinetics and the gel structural properties were followed by dy Read More

Performance of potentiometric quasi-array detection system consisted with the seven poly (vinyl chloride) (PVC) based liquid membrane electrodes in the cation-exchange HPLC using acetonitrile - 40 mM phosphoric acid (15 : 85, v / v, pH* 2.35) for assessing of molecular similarity / diversity in a mini-library of beta-adrenergic and beta-blocking chiral drugs was presented. Macrocyclic compounds differing in stability of their confor Read More

Boronic esters incorporated into a poly(vinyl chloride) (PVC)-supported liquid membrane electrodes have displayed an anionic ionophore properties enabling their use in the potentiometric high-throughput screening procedures. These compounds belong to the class of ligands in which the anion recognition process can be explained on the concept of Lewis type acid-base interactions. Membranes containing boronic esters showed Read More

The [Ni{(TAP)(SBn)8}] complex (I), i.e. ({2,3,7,8,12,13,17,18-octakis(benzylthio)-5,10,15,20- tetraazaporphyrin})nickel(II), has been explored as an ionophore for fabrication of the PVC based membrane electrodes used in the screening of thiocyanate anion (SCN-). The membrane having [Ni{(TAP)(SBn)8}] complex (I) as an electroactive material and dioctylphthalate (DOP) as plasticizer in the PVC matrix with the percenta Read More

The results of studies on the use of corrole derivatives as a host ligand in the PVC liquid membrane electrodes and their ability for the potentiometric high-throughput discrimination of nitrophenol guests have been presented. The significance of parameters which govern the mechanism of generation of potentiometric signals such as the attachment of substituents in the corrole structure, acidity and lipophilici Read More

Four stationary phases containing different groups such as: C18, C30, alkylamide, and cholesterolic, were presented for simultaneous HPLC analysis of structural isomers of tocopherol. Especially, the influence of stationary phase structure and properties on tuning of the highly selective HPLC separation of β- and γ- tocopherol pair demonstrating, respectively, para- and ortho- arrangement of methyl substituents on the 6- chro Read More

Dr. Grzegorz Bazylak is currently an associate professor in the Department of Food Sciences & Drug Chemistry, Faculty of Pharmacy, Ludwik Rydygier Medical University (LRMU) in Bydgoszcz, Poland, where he directs research on HTS of potential hypotensive drugs, construction of genosensors, and use of components of edible transgenic plants in drug formulation. He joined this department after completing his D.S Read More