Abstract
The structure-activity relationship of the cytotoxic activity of azulene and azulene derivatives was discussed, using theoretically calculated results. In order to clearly divide the azulenes into three groups according to their functional groups, the CC50, four different dipole moments (μG, μESP-G, μW and μESP-W) and heats of formation (ΔHf) of the azulenes [1-24] were separately calculated in two states, gas-phase and water, by the conductor-like screening model/parametric method 3 (COSMO/PM3). For the halogenated azulenes and isopropyl azulenes, the cytotoxic activity might follow the three quantitative structure-activity relationship (QSAR) parameters: ΔΔHf, HOMO energy and μw. Whereas, for the other ten compounds [3-5, 7-8, 10, 15-18], the cytotoxic activity might be related to the three QSAR parameters, ΔΔHf, LUMO energy and μG.
Footnotes
- Received March 16, 2006.
- Revision received April 7, 2006.
- Accepted April 12, 2006.
- Copyright © 2006 The Author(s). Published by the International Institute of Anticancer Research.
