Chem‐bioinformatics: QSTR studies on TIBO derivatives

In the present study, effort has been made to develop a mathematical model for the set of 19 (tetrahydromidazo 4,5,1‐jk]1,4] benzodizepin‐2(1H)‐one) (TIBO) derivatives. The biological activity modeled in the present investigation is cytotoxic concentration (log 1/C). To investigate the cytotoxic behavior of TIBO derivatives, classical and nonconventional physicochemical properties are tested separately. Out of the two categories, the classical physicochemical properties play a dominating role in the modeling of cytotoxicity. On the basis of the results obtained and with the help of molecular modeling parameters, we discovered that the molecular property is most responsible for the cytotoxicity of TIBO derivatives. © 2009 Wiley Periodicals, Inc. J Biochem Mol Toxicol 23:166–171, 2009; Published online in Wiley InterScience ( www.interscience.wiley.com ). DOI 10.1002/jbt.20270