Abstract
A semi-empirical molecular-orbital method (CAChe) demonstrates that the cytotoxicity of betulinic acid derivatives can be predicted by several physical parameters (such as heat of formation, hydrophobicity (log P), water-solubility, ionization potential, electron affinity, dipole moment), but not by molecular size (maximum length and width). The present study demonstrates how this method can be applied to estimate the cytotoxic activity of structurally-related compounds.
Footnotes
- Received July 13, 2005.
- Accepted September 1, 2005.
- Copyright© 2005 International Institute of Anticancer Research (Dr. John G. Delinassios), All rights reserved