Header menu link for other important links
X
QSAR studies with E-state index: Predicting pharmacophore signals for estrogen receptor binding affinity of triphenylacrylonitriles
S MUKHERJEE, A MUKHERJEE,
Published in PHARMACEUTICAL SOC JAPAN
2005
PMID: 15635182
Volume: 28
   
Issue: 1
Pages: 154 - 157
Abstract
In connection to developing non-steroidal estrogen analogs, the present study explores the pharmacophore of triphenylacrylonitriles (Fig. 1) for binding affinity to estrogen receptor using Electrotopological State (E-State) indices of constituting atoms. The analysis shows the efficacy of E-State index in developing statistically acceptable model, which defines the electronic environment and topological states of diverse atoms in a molecule. The investigation concluded that electrophilic substitutions at C 6 and C 18 of the phenyl rings (A and C rings respectively) attached to C 2 and C 1 of ethylenic moiety, along with presence of hydroxyl substitution at C 12 (ring B) and no. of non-hydrogen free terminal atoms of the molecule have influence on the binding affinity to the estrogen receptor. © 2005 Pharmaceutical Society of Japan.
About the journal
JournalBiological and Pharmaceutical Bulletin
PublisherPHARMACEUTICAL SOC JAPAN
ISSN0918-6158
Open AccessNo