Predicting pharmacophore signals for post-coital antifertility activity of 1-trifluoromethyl-1,2,2-triphenylethylene derivatives: a statistical approximation using E-state index.
Considering the worth of developing non-steroidal estrogen analogues, the present research explores the pharmacophores of 1-trifluoromethyl-1,2,2-triphenylethylenes (Fig. 1) for post-coital antifertility activity using electrotopological state atom (E-state) index. The study shows the efficacy of E-state index in developing statistically acceptable model, which explains the electronic environment and topological states of different atoms in a molecule. The exploration concluded that phenyl ring attached to an ethylenic moiety, para substitution by nucleophilic group on the phenyl ring and presence of strong electronegative group as the 4th substituent on the 1st carbon of the ethylenic moiety might be crucial for activity.
Mukherjee
Subhendu
S
Department of Chemical Technology, University of Calcutta, 92 A.P.C. Road, Kolkata 700009, India.
Mukherjee
Arup
A
Saha
Achintya
A
D003281:Contraceptives, Postcoital / Q000737:chemistry* / Q000494:pharmacology; D005298:Fertility / Q000187:drug effects; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D013267:Stilbenes / Q000737:chemistry* / Q000494:pharmacology
C490838:1-trifluoromethyl-1,2,2-triphenylethylene; D003281:Contraceptives, Postcoital; D013267:Stilbenes