PT  - JOURNAL ARTICLE
AU  - TERUO KURIHARA
AU  - RIE SATOH
AU  - TAKASHI MIYAGAWA
AU  - HIDETSUGU WAKABAYASHI
AU  - NOBORU MOTOHASHI
AU  - HIROSHI SAKAGAMI
TI  - Relationship between Electronic Structure and Cytotoxic Activity of Azulenequinones and Trihaloacetylazulenes
DP  - 2007 Sep 01
TA  - In Vivo
PG  - 715--720
VI  - 21
IP  - 5
4099  - http://iv.iiarjournals.org/content/21/5/715.short
4100  - http://iv.iiarjournals.org/content/21/5/715.full
SO  - In Vivo2007 Sep 01; 21
AB  - The relationship between the structure and cytotoxic activity of azulenequinones and trihaloacetylazulenes was investigated based on theoretical calculations. Four different dipole moments (μG, μESP-G, μW and μESP-W) and heats of formation (ΔHf) of the azulenequinones [1-27] and trihaloacetylazulenes [28a,b-40a,b] were separately calculated in gas phase and aqueous solution using the conductor-like screening model/parametric method 3 (COSMO/PM3) method. The cytotoxic activity of azulenequinones was well correlated to ΔΔHf, HOMO energy and μESP-w. The cytotoxic activity of trihaloacetylazulenes was correlated to ΔΔHf, LUMO energy and μESP-W. QSAR may be applicable to predict the cytotoxicity of azulenequinones and trihaloacetylazulenes. Copyright © 2007 International Institute of Anticancer Research (Dr. John G. Delinassios), All rights reserved