Abstract :
In this work, we have developed QSAR model for relative binding affinity (RBA) of a diverse organometallic
estradiol derivatives. The DFT method was used to calculate quantum chemical descriptors. All the results have
indicated that the QSAR model that was built was robust and satisfactory (R2 = 90.12%, Q2
LOO = 86.61%, RMSE =
0.272, F = 60.6473, Q2
ext =86.07%). We have, therefore, applied this model to predict the RBA for two isomers β
and α wherein Mn (CO)3 complex with the aromatic ring of estradiol, and the two isomers show little appreciation
for the estrogenic receptor (RBAβ = 1.8% and RBAα = 1.7%).
Keyword :
QSAR, DFT, Estradiol, Relative Binding Affinity, Organometallic.