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2D QSAR Studies on Some Novel 17a-aza-D-Homo Steroids as 5α-Reductase Inhibitors

Richa Dhingra, Manav Malhotra, T. R. Bhardwaj, Neelima Dhingra



The major circulating hormone dihydrotestosterone (DHT) is responsible for the development and progression of benign prostate hyperplasia (BPH). Dihydrotestosterone (DHT) is by produced by NADPH dependent reduction of testosterone (T) under the catalytic effect of the enzyme 5α-reductase (5 alpha R). Inhibition of 5α-reductase enzyme is the novel approach for treatment of BPH. Present work describes relationship between the 5α-reductase inhibitory activity for structurally related amides and esters of 17a-Aza-D-Homo-17-one derivatives and their physicochemical descriptors in quantitative terms. The statistically validated two-dimensional quantitative structure activity relationship (2D QSAR) model has been obtained through partial least squares (PLS) analysis method using Vlife molecular design suits (MDS). Statistical data of model 3 (r2 = 0.8860, q2 =0.7096; F = 44.023, pred r2 = 0.6884) correlated with human 5α-reductase inhibitory activity. Validation was done with LOO method. Model has included and highlighted the positive and negative correlation of four descriptors with the biological activity. This validated 2D QSAR model may be used to design 5α-reductase derivatives with better inhibitory properties.

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Keywords: Dihydrotestosterone, benign prostatic hyperplasia, 5α-reductase inhibitors, 2D-QSAR, regression analysis; 17a-aza-steroids

Cite this Article

Richa Dhingra, Manav Malhotra, T.R. Bhardwaj, Neelima Dhingra. 2D QSAR Studies on Some Novel 17a-aza-D-Homo Steroids as 5α-Reductase Inhibitors. Research & Reviews: A Journal of Drug Design & Discovery. 2016; 3(2): 1–14p.


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