predictive quantitative structure–activity relationship was performed on the novel 4-oxo-1,4-dihydroquinoline and 4-oxo-4h-pyrido[1,2-a]pyrimidine derivatives to explore relationship between the structure of synthesized compounds and their anti-hiv-1 activities. in this way, the suitable set of the molecular descriptors was calculated and the important descriptors using the variable selections ...

Human plasma protein binding (PPB) is an important pharmacokinetic property in drug design. Hologram quantitative structure-activity relationships (HQSAR) were conducted on a series of structurally diverse molecules with known PPB. The best statistical model (q = 0.72, r = 0.91) was used to predict the PPB of 62 test set compounds, and the predicted values were in good agreement with the experi...

Recently, we developed quantitative structure-activity relationships (QSARs) for the toxicity to Folsomia candida of eight chlorobenzenes (CB) and four chloroanilines (CA). These QSARs used freely dissolved soil interstitial water concentrations determined by solid-phase microextraction (SPME), and corresponding with the EC10 and EC50 for effects on reproduction. Chemical concentrations however...

The emergence and rapid spread of chloroquine resistant strains of Plasmodium falciparum has dramatically reduced the chemotherapeutic options. Towards this goal, the quantitative structure-activity relationship analysis of some synthesized 7-substituted 4aminoquinolines were performed for their antiplasmodial activity against chloroquine-resistant parasites to find out the structural features ...

A three-dimensional quantitative structure activity relationship (3D-QSAR) study using comparative molecular field analysis (CoMFA) method was performed on 2,5-disubstituted1,3,4-thiadiazole derivatives as diuretic agents. This study was performed using 40 compounds, in which the CoMFA model was developed using a training set of 30 compounds. Ten compounds (selected at randomly served as a test...

A set of 26 compound of the series halogenated Indole-3-Acetic acids as oxidatively activate prodrugs with potential for targeted cancer therapy were subjected to quantitative structure activity relationship (QSAR) analysis using combination of various electronic, thermodynamic and spatial descriptors. Several statistical regression equations were obtained using multiple regression analysis. QS...

The quantitative structure-activity relationship approach used for modeling and predictions of variety biological/toxic effects is mainly applied for investigation of organic compounds. However, the approach could be also successfully used in cases where the toxic response should be predicted for inorganic chemicals. While molecules of organic compounds reflect their properties as a whole, the ...

Comparative molecular field analysis (CoMFA) which is a three-dimensional quantitative structure activity relationship (3D-QSAR) technique was performed on 1,3,4-thiadiazole derivatives having anti-inflammatory activity. This study was performed using 28 compounds, in which the CoMFA model was developed using a training set of 25 compounds. Three compounds (selected at randomly served as a test...

A series of novel N'-((5-nitrofuran-2-yl/4-nitrophenyl) methylene) substituted hydrazides (3a-3i & 4a-4i) was synthesized, and tested for in vitro antimycobacterial activity, and their quantitative structure activity relationship (QSAR) of hydrazide derivatives is reported here. The results of anti-mycobacterial activity study indicated that the presence of halogen substitution at benzohydrazid...