Adequate conformational searching of small molecules and inclusion of a chirality identifier are necessary features of any current technique for quantitative structure-activity relationships (QSAR). However, implementation of these features can be difficult and computationally expensive, and some techniques can still lead to insufficient treatment of molecular conformation. We select the standa...

Chloroquine (CQ) is a safe and economical 4-aminoquinoline (AQ) antimalarial. However, its value has been severely compromised by the increasing prevalence of CQ resistance. This study examined 108 AQs, including 68 newly synthesized compounds. Of these 108 AQs, 32 (30%) were active only against CQ-susceptible Plasmodium falciparum strains and 59 (55%) were active against both CQ-susceptible an...

2.1.Date of QMRF: 23.09.2009 2.2.QMRF author(s) and contact details: [1]Dimitar Dobchev Molcode model development team Molcode Ltd. Turu 2, Tartu, 51014, Estonia [email protected] http://www.molcode.com [2]Tarmo Tamm Molcode model development team [email protected] [3]Gunnar Karelson Molcode model development team [email protected] [4]Indrek Tulp Molcode model development team models@molcode...

BACKGROUND The enormous physicochemical and structural diversity of metal oxide nanoparticles (MeONPs) poses significant challenges to the testing of their biological uptake, biodistribution, and effects that can be used to develop understanding of key nano-bio modes of action. This has generated considerable uncertainties in the assessment of their human health and environmental risks and has ...

Anilines and their derivatives are widely used industrial chemicals that consequently have a high potential for environmental pollution because of their toxicity. So, it is necessary to make an assessment of their environment risk. Of course, their toxicity can be measured using experimental methods. The toxicity of these chemicals has been investigated extensively using fish of tetrahymena pyr...

Although in vitro transport/inhibition studies are commonly performed on impure drug candidates to screen for pharmacokinetic properties in early development, quantitative guidelines concerning acceptable impurity levels are lacking. The broad goal was to derive models for the effect of impurity on transport and inhibition studies and identify the maximum allowable impurity level that does not ...

The ATP-binding cassette efflux transporter P-glycoprotein (P-gp) is notorious for contributing to multidrug resistance in antitumor therapy. Due to its expression in many blood-organ barriers, it also influences the pharmacokinetics of drugs and drug candidates and is involved in drug/drug- and drug/nutrient interactions. However, due to lack of structural information the molecular basis of li...

This paper reviews the roles of the fathead minnow (Pimephales promelas) as a small fish model in the field of aquatic toxicology. The species has been (and is) extensively used both for regulatory testing and research, especially in North America. For example, tests with the fathead minnow, ranging from 48-h lethality through partial and full life-cycle assays, are routinely used for regulator...

J. D. Carballeira Rodríguez*, E. Alvarez Ruiz#, and J. V. Sinisterra Gago Biotransformations Group, Organic and Pharmaceutical Chemistry Department. Faculty of Pharmacy, Universidad Complutense de Madrid, Plaza de Ramón y Cajal s/n, 28040 Madrid, Spain. http://www.ucm.es/info/btg/ #Molecular Screening Department. Centro de Investigación Básica – GlaxoSmithKline, P.T.M., 28760 Tres Cantos, Madri...

A set of benzophenone derivatives was evaluated for the antimalarial activity against Plasmodium berghei in mice and the mean survival time of mice for all the compounds was determined. The QSAR analysis was carried out for the fourteen benzophenone derivatives using different physicochemical descriptors. The multiple linear regression analysis was used to correlate the physicochemical descript...