Quantitative Structure-Activity Relationships of 1.2.3 Triazole Derivatives as Aromatase Inhibition Activity

Abstract

Aromatase is an estrogen biosynthesis enzyme belonging to the cytochrome P450 family that catalyzes the rate-limiting step of converting androgens to estrogens. As it is pertinent toward tumor cell growth promotion aromatase is a lucrative therapeutic target for breast cancer. In the pursuit of robust aromatase inhibitors, a set of thirty 1-substituted mono- and bis-benzonitrile or phenyl analogs of 1.2.3-triazole letrozole were employed in quantitative structure activity relationship (QSAR) study using multiple linear regression (MLR).The results demonstrated good predictive ability for the MLR model. After dividing the dataset into training and test set. The models were statistically robust internally (R2 = 0.982) and the model predictability was tested by several parameters, including the external criteria (R2pred = 0.851. CCC= 0.946). Insights gained from the present study are anticipated to provide pertinent information contributing to the origins of aromatase inhibitory activity and therefore aid in our on-going quest for aromatase inhibitors with robust properties.

Keywords

• 1.2.3-triazole,Aromatase inhibitors,QSAR,MLR

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