Quantitative structure-activity relationships study of a series of niacinamide analogues as androgen receptor 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.
Source: Journal of Molecular Structure - Category: Molecular Biology Source Type: research