Semiempirical QSAR study and ligand receptor interaction of estrogens

Softness values E(n)+/+ of estrogen derivatives and softness values E(m)+/+ of receptor lysine, histidine, tyrosine and cysteine have been evaluated by Klopman equation. The required parameters for the solution of Klopman equation have been calculated with the help of PM3 method. The difference delt...

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Bibliographic Details
Published in:Molecular diversity 2005, Vol.9 (1-3), p.215-220
Main Authors: Pasha, F A, Srivastava, H K, Singh, P P
Format: Article
Language:English
Subjects:
Amino acids
Amino Acids - chemistry
Amino Acids - metabolism
Binding Sites
Biophysics
Estrogen
Estrogens - chemistry
Estrogens - metabolism
Kinetics
Ligands
Molecular biology
Quantitative Structure-Activity Relationship
Receptors, Estrogen - chemistry
Receptors, Estrogen - metabolism
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Summary:Softness values E(n)+/+ of estrogen derivatives and softness values E(m)+/+ of receptor lysine, histidine, tyrosine and cysteine have been evaluated by Klopman equation. The required parameters for the solution of Klopman equation have been calculated with the help of PM3 method. The difference deltaE(nm)+/+ between E(n)+/+ and E(m)+/+ has been derived for QSAR study. The estrogen derivatives have been divided into four different sets on the basis of their structural similarities, and their biological activity taken from literature in terms of relative binding affinity (RBA). The QSAR study shows that, deltaE(nm)+/+ values provide good relationship with biological activity.
ISSN:1381-1991
1573-501X
DOI:10.1007/s11030-005-2711-x