Identification of VDR Antagonists among Nuclear Receptor Ligands Using Virtual Screening
Kelly A. Teske, Premchendar Nandhikonda, Jonathan W. Bogart, Belaynesh Feleke, Preetpal Singh Sidhu, Nina Y. Yuan, Joshua Preston, Robin Goy, Lanlan Han, Nicholas R. Silvaggi, Rakesh K. Singh, Daniel D. Bikle, James Minton Cook, Leggy A. Arnold · Nuclear Receptor Research · 2014
value of 15.8 µM. The second screen identified 162 NR ligands with a calculate free energy of VDR binding of more than -6.0 kJ/mol. More than half of these ligands were developed to bind VDR followed by ERα/β ligands (26%), TRα/β ligands (7%) and LxRα/β ligands (7%). The binding between VDR and ERα ligand H6036 as well as TRα/β ligand triiodothyronine and a homoserine analog thereof was confirmed by fluorescence polarization.