Docking simulations suggest that all- trans retinoic acid could bind to retinoid X receptors.

Tsuji, Motonori; Shudo, Koichi; Kagechika, Hiroyuki

Retinoid X receptors (RXRs) are ligand-controlled transcription factors which heterodimerize with other nuclear receptors to regulate gene transcriptions associated with crucial biological events. 9- cis retinoic acid (9cRA), which transactivates RXRs, is believed to be an endogenous RXR ligand. All- trans retinoic acid (ATRA) is a natural ligand for retinoic acid receptors (RARs), which heterodimerize with RXRs. Although the concentration of 9cRA in tissues is very low, ATRA is relatively abundant and some reports show that ATRA activates RXRs. We computationally studied the possibility of ATRA binding to RXRs using two different docking methods with our developed programs to assess the binding affinities of naturally occurring retinoids. The simulations showed good correlations to the reported binding affinities of these molecules for RXRs and RARs.

RETINOID X receptors; GENETIC transcription regulation; RETINOIC acid receptors; LIGAND binding (Biochemistry); NUCLEAR receptors (Biochemistry)

Journal of Computer-Aided Molecular Design, 2015, Vol 29, Issue 10, p975

0920-654X

Academic Journal

10.1007/s10822-015-9869-9