Emin Saripinar

Reactions of cyclic oxalyl compounds, part 29: A simple synthesis of functionalized 1H-pyrimidines

Summary4-Benzoyl-5-phenylfuran-2,3-dione (1) and the semicarbazones2, ureas and thioureas6, respectively, combine with loss of water and carbondioxide yielding the 1H-pyrimidine derivatives3 and7, respectively, in moderate yields (30–75%). Hydrolysis of3 b leads to the 1-amino-pyrimidine-2-one4.Zusammenfassung4-Benzoyl-5-phenylfuran-2,3-dion (1) cyclisiert mit den Semicarbazonen2 sowie den Harnstoffen bzw. Thioharnstoffen6 unter Verlust von H2O und CO2 zu einer Reihe von 1,4,5-substituierten 1H-Pyrimidinen in Ausbeuten von 30–75%. Die an3 b exemplarisch durchgeführte Hydrolyse liefert die 1-Amino-Verbindung4.

Application of electron conformational-genetic algorithm approach to 1,4-dihydropyridines as calcium channel antagonists: pharmacophore identification and bioactivity prediction.

AbstractTwo different approaches, namely the electron conformational and genetic algorithm methods (EC-GA), were combined to identify a pharmacophore group and to predict the antagonist activity of 1,4-dihydropyridines (known calcium channel antagonists) from molecular structure descriptors. To identify the pharmacophore, electron conformational matrices of congruity (ECMC)—which include atomic charges as diagonal elements and bond orders and interatomic distances as off-diagonal elements—were arranged for all compounds. The ECMC of the compound with the highest activity was chosen as a template and compared with the ECMCs of other compounds within given tolerances to reveal the electron conformational submatrix of activity (ECSA) that refers to the pharmacophore. The genetic algorithm was employed to search for the best subset of parameter combinations that contributes the most to activity. Applying the model with the optimum 10 parameters to training (50 compounds) and test (22 compounds) sets gave satisfactory results (

Pharmacophore identification and bioactivity prediction for triaminotriazine derivatives by electron conformational-genetic algorithm QSAR method.

R_{training}^2

Investigation of the electronic structures of 1,4,5-substituted derivatives of 1H-pyrimidin-2-thione

= 0.848,

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

R_{test}^2

4D-QSAR study of HEPT derivatives by electron conformational–genetic algorithm method

= 0.904, with a cross-validated q2 = 0.780). FigureElectron conformational and genetic algorithm (EC-GA) methods were combined to identify the pharmacophore group and predict the antagonist activity of 1,4-dihydropyridines (known calcium channel antagonists) from molecular structure descriptors