Abstract
Prostate cancer (PCa) is one of the most common male cancers worldwidely. The androgen receptor (AR) antagonists are clinically prescribed to treat prostate cancer. Patients have shown various degrees of resistance to marketed AR antagonists, which drives the need for the development of new androgen receptor antagonist. Recently, a series of nicotinamide derivatives have been reported as novel AR antagonists. In this study, 3D Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) were employed to construct quantitative structure-activity relationship (QSAR) models of a series of niacinamide analogues as antiandrogens. The obtained models have good reliability and predictivity. In addition, the contour maps from the models can intuitively aid to understand the vital structural characteristics of niacinamides related with the AR antagonistic activities. Our study provides important guidance for the rational design and screening of highly potential active antiandrogens.
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