RT Journal Article
SR Electronic
T1 Relationship between Electronic Structure and Cytotoxic Activity of Azulenes
JF In Vivo
JO In Vivo
FD International Institute of Anticancer Research
SP 385
OP 389
VO 20
IS 3
A1 KURIHARA, TERUO
A1 NOGUCHI, MAYUMI
A1 NOGUCHI, TAKASHI
A1 WAKABAYASHI, HIDETSUGU
A1 MOTOHASHI, NOBORU
A1 SAKAGAMI, HIROSHI
YR 2006
UL http://iv.iiarjournals.org/content/20/3/385.abstract
AB 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. Copyright © 2006 International Institute of Anticancer Research (Dr. John G. Delinassios), All rights reserved