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Int. J. Mol. Sci. 2012, 13(5), 6138-6155; doi:10.3390/ijms13056138

The Three Dimensional Quantitative Structure Activity Relationships (3D-QSAR) and Docking Studies of Curcumin Derivatives as Androgen Receptor Antagonists

1
School of Pharmacy, Nanjing Medical University, Nanjing 210029, China
2
School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China
*
Author to whom correspondence should be addressed.
Received: 17 April 2012 / Revised: 8 May 2012 / Accepted: 13 May 2012 / Published: 18 May 2012
(This article belongs to the Section Biochemistry, Molecular Biology and Biophysics)

Abstract

Androgen receptor antagonists have been proved to be effective anti-prostate cancer agents. 3D-QSAR and Molecular docking methods were performed on curcumin derivatives as androgen receptor antagonists. The bioactive conformation was explored by docking the potent compound 29 into the binding site of AR. The constructed Comparative Molecular Field Analysis (CoMFA) and Comparative Similarity Indices Analysis (CoMSIA) models produced statistically significant results with the cross-validated correlation coefficients q2 of 0.658 and 0.567, non-cross-validated correlation coefficients r2 of 0.988 and 0.978, and predicted correction coefficients r2pred of 0.715 and 0.793, respectively. These results ensure the CoMFA and CoMSIA models as a tool to guide the design of novel potent AR antagonists. A set of 30 new analogs were proposed by utilizing the results revealed in the present study, and were predicted with potential activities in the developed models.
Keywords: CoMFA; CoMSIA; docking; androgen receptor antagonists; curcumin derivatives CoMFA; CoMSIA; docking; androgen receptor antagonists; curcumin derivatives
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Xu, G.; Chu, Y.; Jiang, N.; Yang, J.; Li, F. The Three Dimensional Quantitative Structure Activity Relationships (3D-QSAR) and Docking Studies of Curcumin Derivatives as Androgen Receptor Antagonists. Int. J. Mol. Sci. 2012, 13, 6138-6155.

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