QSAR and Molecular Stereoelectronic Properties of Phloroglucinol Derivatives as Potential Anti-Tumor Agents

The quantitative structure-activity relationship (QSAR) was performed on the phloroglucinol derivatives, a kind of anti-tumor agents, to predict their biological activities through their molecular features and properties. Using genetic algorithm (GA) as the statistical method, a robust model with R² = 0.9504, q² = 0.9096, was achieved, which could explain more than 90% of the variance of data. Molecular orbital (MO) theoretical calculations under quantum chemical semi-empirical approach AMI were carried out to investigate the stereoelectronic properties of the phloroglucinol derivatives. The results show that the carbonyl is an essential structure for the phloroglucinol derivatives to show their activities. Carbonylic oxygens could be considered as potential binding sites for the target molecules. The charge transfer is not likely to happen during the interaction between the phloroglucinol derivatives and the target molecules.