QSAR Studies with E-State Index : Predicting Pharmacophore Signals for Estrogen Receptor Binding Affinity of Triphenylacrylonitriles(Medicinal Chemistry)
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概要
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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.
- 公益社団法人日本薬学会の論文
- 2005-01-01
著者
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Mukherjee Arup
Department Of Chemical Technology University Of Calcutta
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Mukherjee Subhendu
Department Of Chemical Technology University Of Calcutta
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SAHA Achintya
Department of Chemical Technology, University of Calcutta
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Saha Achintya
Department Of Chemical Technology University Of Calcutta
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Mukherjee Arup
Department of Chemical Technology, University of Calcutta
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