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QSAR Analysis of Indazole Estrogens as Selective β-Estrogen Receptor Ligands: Rationalization of Physicochemical Properties

[ Vol. 3 , Issue. 4 ]

Author(s):

A.K. Gupta, A. Jain, K. Agrawal, V. Saraswat, S. Revathi, L.K. Soni and S.G. Kaskhedikar   Pages 347 - 353 ( 7 )

Abstract:


Quantification of structure activity relationships was performed on a series of indazole estrogen analogs, for their relative β estrogenic receptor agonist activity, in order to understand the essential structural requirements for selectivity of indazole estrogen analogs for β-estrogenic receptor over α-estrogenic receptor. The de novo and Hansch approach suggested that the 3rd position of indazole nucleus (R1) is decisive for the selectivity of molecules towards β- estrogenic receptor over β-estrogenic receptor. The study also depicted that the substitution of polar group at R1 position might prove helpful in the β-estrogenic receptor selectivity (ERβ/α).

Keywords:

QSAR, Indazole estrogens, β-Estrogen receptor ligands

Affiliation:

Molecular Modelling Study Group, CADD Laboratory, Department of Pharmacy, Shri G.S. Institute of Technology&Science, 23 Park Road, Indore 452003, M.P., India.



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