This study gives a quantitative structure activity relationship (QSAR) correlation of the thirty five flavonoid derivatives having 1, 1-diphenyl-2-picrylhydrazyl (DPPH) radical scavenging activities reported by Seyoum et al. The study was performed using electrotopological state atom (E-state) parameter as descriptors. Stepwise regression analysis was used as a chemometric tool. The predictive ...

MX and its analogs are synthesized and modeled by quantitative structure activity relationship (QSAR) study including comparative molecular field analysis (CoMFA). As a result, factors affecting this class of compounds have been found to be steric and electrostatic effects. Because hologram quantitative structure activity relationship (HQSAR) technique is based on the 2-dimensional descriptors,...

Dihydrofolate reductase is known for important role in cancer and microbial diseases and hence is considered as validated target for aforementioned diseases. Three dimensional quantitative structure activity relationship studies (3D-QSAR) involving comparative molecular field analysis (CoMFA) and comparative similarity indices analysis (CoMSIA) were performed using twenty two Pneumocystis carin...

The structure of epothilone A, bound to , -tubulin in zinc-stabilized sheets, was determined by a combination of electron crystallography at 2.89 angstrom resolution and nuclear magnetic resonance–based conformational analysis. The complex explains both the broad-based epothilone structureactivity relationship and the known mutational resistance profile. Comparison with Taxol shows that the lon...

94. Van Quaquebeke, E.; Simon, G.; Andr, A.; Dewelle, J.; El Yazidi, M.; Bruyneel, F.; Tuti, J.; Nacoulma, O.; Guissou, P.; Decaestecker, C.; Braekman, J.C.; Kiss, R.; Darro, F. Id entification of a novel cardenolide (2''-oxovoruscharin) from Calotropis procera and the hemisynthesis of novel derivatives displaying potent in vitro antitumor activities and high in vivo tolerance: structureactivit...

QSPR correlation equations were developed for the prediction of the solubilities of organic gases and vapors in water. A two-parameter correlation with the squared correlation coefficient R2 ) 0.977 gives excellent predictions for 95 alkanes, cycloalkanes, alkenes, alkylarenes, and alkynes. A satisfactory description (R2 ) 0.941) of the gas solubilities of 406 organic compounds with a large str...

In silico models have prompted considerable interest and debate because of their potential value in predicting the properties of chemical substances for regulatory purposes. The European REACH legislation promotes innovation and encourages the use of alternative methods, but in practice the use of in silico models is still very limited. There are many stakeholders influencing the regulatory tra...