First pharmacophore-based identification of androgen receptor down-regulating agents: discovery of potent anti-prostate cancer agents |
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Authors: | Purushottamachar Puranik Khandelwal Aakanksha Chopra Pankaj Maheshwari Neha Gediya Lalji K Vasaitis Tadas S Bruno Robert D Clement Omoshile O Njar Vincent C O |
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Institution: | Department of Pharmacology & Experimental Therapeutics, University of Maryland School of Medicine, 685 West Baltimore Street, Baltimore, MD 21201-1559, USA. |
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Abstract: | A qualitative 3D pharmacophore model (a common feature based model or Catalyst HipHop algorithm) was developed for well-known natural product androgen receptor down-regulating agents (ARDAs). The four common chemical features identified included: one hydrophobic group, one ring aromatic group, and two hydrogen bond acceptors. This model served as a template in virtual screening of the Maybridge and NCI databases that resulted in identification of six new ARDAs (EC(50) values 17.5-212 microM). Five of these molecules strongly inhibited the growth of human prostate LNCaP cells. These novel compounds may be used as leads to develop other novel anti-prostate cancer agents. |
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