Quantitative bioactivity prediction and pharmacophore identification for benzotriazine derivatives using the electron conformational-genetic algorithm in QSAR

The electron conformational-genetic algorithm (EC-GA), a sophisticated hybrid approach combining the GA and EC methods, has been employed for a 4D-QSAR procedure to identify the pharmacophore for benzotriazines as sarcoma inhibitors and for quantitative prediction of activity. The calculated geometry and electronic structure parameters of every atom and bond of each molecule are arranged in a matrix described as the electron-conformational matrix of contiguity (ECMC). By comparing the ECMC of one of the most active compounds with other ECMCs we were able to obtain the features of the pharmacophore responsible for the activity, as submatrices of the template known as electron conformational submatrices of activity. The GA was used to select the most important descriptors and to predict the theoretical activity of training and test sets. The predictivity of the model was internally validated. The best QSAR model was selected, having r2 = 0.9008, standard error = 0.0510 and cross-validated squared correlation coefficient, q2 = 0.8192

4-(4-Methoxybenzoyl)-5-(4-Methoxyphenyl)-2,3-Dihydro-2,3-Furandione

The title compound, C19H14O6, is a derivative of 2,3-dioxo-2,3-dihydrofuran. The furan ring is essentially planar and the phenyl rings in the methoxyphenyl and methoxybenzoyl groups are not parallel to each other. The furan and phenyl rings are not coplanar. In the crystal, there are two weak C-H . . . O-type intermolecular interactions.Wo

A novel hybrid method named electron conformational genetic algorithm as a 4D QSAR investigation to calculate the biological activity of the tetrahydrodibenzazosines

To understand the structure-activity correlation of a group of tetrahydrodibenzazocines as inhibitors of 17 beta-hydroxysteroid dehydrogenase type 3, we have performed a combined genetic algorithm (GA) and four-dimensional quantitative structure-activity relationship (4D-QSAR) modeling study. The computed electronic and geometry structure descriptors were regulated as a matrix and named as electron-conformational matrix of contiguity (ECMC). A chemical property-based pharmacophore model was developed for series of tetrahydrodibenzazocines by EMRE software package. GA was employed to choose an optimal combination of parameters. A model has been developed for estimating anticancer activity quantitatively. All QSAR models were established with 40 compounds (training set), then they were considered for selective capability with additional nine compounds (test set). A statistically valid 4D-QSAR (Rtraining2=0.856,Rtest2=0.851 and q(2) = 0.650) with good external set prediction was obtained