title: QSAR studies with E-state index: predicting pharmacophore signals for estrogen receptor binding affinity of triphenylacrylonitriles.
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 C6 and C18 of the phenyl rings (A and C rings respectively) attached to C2 and C1 of ethylenic moiety, along with presence of hydroxyl substitution at C12 (ring B) and no. of non-hydrogen free terminal atoms of the molecule have influence on the binding affinity to the estrogen receptor.
authors.affiliation: Department of Chemical Technology, University of Calcutta, Kolkata, India.
authors.forename: Subhendu
authors.initials: S
authors.lastname: Mukherjee
authors.forename: Arup
authors.initials: A
authors.lastname: Mukherjee
authors.forename: Achintya
authors.initials: A
authors.lastname: Saha
mesh_terms: D000181:Acrylonitrile / Q000031:analogs & derivatives* / Q000378:metabolism*; D005544:Forecasting; D011485:Protein Binding / Q000502:physiology; D021281:Quantitative Structure-Activity Relationship; D011960:Receptors, Estrogen / Q000378:metabolism*
chemical_list: D011960:Receptors, Estrogen; D000181:Acrylonitrile