QSAR analysis of indazole estrogens as selective beta-estrogen receptor ligands: rationalization of physicochemical properties.
Quantification of structure activity relationships was performed on a series of indazole estrogen analogs, for their relative beta estrogenic receptor agonist activity, in order to understand the essential structural requirements for selectivity of indazole estrogen analogs for beta-estrogenic receptor over alpha-estrogenic receptor. The de novo and Hansch approach suggested that the 3(rd) position of indazole nucleus (R(1)) is decisive for the selectivity of molecules towards beta-estrogenic receptor over alpha-estrogenic receptor. The study also depicted that the substitution of polar group at R(1) position might prove helpful in the beta-estrogenic receptor selectivity (ER(beta/alpha )).
Gupta
A K
AK
Department of Pharmaceutical Chemistry, B.R.Nahata College of Pharmacy, Mandsaur, India.
Jain
A
A
Jain
A
A
Agrawal
K
K
Saraswat
V
V
Revathi
S
S
Soni
L K
LK
Kaskhedikar
S G
SG
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D047629:Estrogen Receptor beta / Q000819:agonists / Q000378:metabolism*; D004967:Estrogens / Q000737:chemistry* / Q000378:metabolism*; D007191:Indazoles / Q000737:chemistry*; D008024:Ligands; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D012680:Sensitivity and Specificity
D047629:Estrogen Receptor beta; D004967:Estrogens; D007191:Indazoles; D008024:Ligands