Yum Eryanti

Dataset of curcumin derivatives for QSAR modeling of anti cancer against P388 cell line.

The dataset of curcumin derivatives consists of 45 compounds (Table 1) with their anti cancer biological activity (IC50) against P388 cell line. 45 curcumin derivatives were used in the model development where 30 of these compounds were in the training set and the remaining 15 compounds were in the test set. The development of the QSAR model involved the use of the multiple linear regression analysis (MLRA) method. Based on the method, r2 value, r2(CV) value of 0.81, 0.67 were obtained. The QSAR model was also employed to predict the biological activity of compounds in the test set. Predictive correlation coefficient r2 values of 0.88 were obtained for the test set.

3,5-Bis(2-hydroxybenzylidene)piperidin-4-one

The title compound, 3,5-bis(2-hydroxybenzylidene)piperidin-4-one (3), was prepared via reaction of 2-hydroxybenzaldehyde (1) and 4-piperidone (2) under microwave irradiation in the presence of 10% NaOH solution. The compound was fully characterized from its UV, IR, NMR and MS data.

N-benzyl-(3E,5E)-3,5-bis(2-hydroxybenzylidene)-4-piperidone

A novel N-benzyl-(3E,5E)-3,5-bis(2-hydroxybenzylidene)-4-piperidone (3), was synthesized in good yield by a condensation reaction of 2-hydroxybenzaldehyde (1) and N-benzyl-4-piperidone (2) under microwave irradiation in the presence of 10% NaOH solution. The chemical structure was assigned on the basis of UV-visible, IR, 1H-NMR, 13C-NMR and mass spectral data.

Crystal structures of 3,5-bis-[(E)-3-hy-droxy-benzyl-idene]-1-methyl-piperidin-4-one and 3,5-bis-[(E)-2-chloro-benzyl-idene]-1-methyl-piperidin-4-one.

3,5-Bis[(E)-3-hydroxybenzylidene]-1-methylpiperidin-4-one and the 2-chlorobenzylidene derivative are monocarbonyl analogues of curcumin, and the conformations of the two compounds are very similar. In the 3-hydroxybenzylidene compound, O—H⋯O, O—H⋯N and C—H⋯O hydrogen bonds link the molecules, forming sheets lying parallel to the ac plane. In the crystal of the 2-chlorobenzylidene derivative, molecules are linked via weak C—H⋯Cl hydrogen bonds, forming zigzag chains along the [204] direction.