A quantitative structure-activity relationship (QSAR) model, based on three quantum chemical descriptors obtained from the benzene sulphonamide derivatives using the density functional theory (DFT) method. Then this developed model was used to predict the benzene sulphonamide binding constant. The QSAR model has correlation coefficient R of 0.901 and the standard error of 0.646. Also, the predi...

This study investigated the quantitative structure-activity relationship (QSAR) of imidazole derivatives of 4,7-disubstituted coumarins as inhibitors of aromatase, a potential therapeutic protein target for the treatment of breast cancer. Herein, a series of 3,7- and 4,7-disubstituted coumarin derivatives (1-34) with R1 and R2 substituents bearing aromatase inhibitory activity were modeled as a...

In this work the electrooxidation half-wave potentials of some Benzoxazines were predicted from their structural molecular descriptors by using quantitative structure-property relationship (QSAR) approaches. The dataset consist the half-wave potential of 40 benzoxazine derivatives which were obtained by DC-polarography. Descriptors which were selected by stepwise multiple selection procedure ar...

Structure – odor relationships (SOR) are key issues for the synthesis of new odorant molecules. But, this relation is hard to model, due to limited understanding of olfaction phenomena and the subjectivity of odor quantity and quality as stated in Rossitier’s review (1996). Many molecular descriptors are used to correlate molecule’s odor, but no universal rules emerge in this field. In this pap...

Self-reactive substances are unstable chemical which can easily decompose and may lead to explosion in transport, storage, or process situations. For this reason, their thermal stability properties required assess possible safety issues for classification purpose. In study, the first quantitative structure–property relationships (QSPR) dedicated class of compounds were developed predict heat de...

Treatment of hydrogen sulfide (H2S) is important in many industrial processes including oil refineries, natural and biogas processing, coal gasification. The most mature technology for the selective capture H2S based on its absorption by chemical or physical solvents. However, only several compounds are currently used as (co)solvents industry, search new ones an task. experimental screening req...