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

作者：Tsuji Motonori^*; Shudo Koichi; Kagechika Hiroyuki

来源：Journal of Computer-Aided Molecular Design, 2015, 29(10): 975-988.

DOI：10.1007/s10822-015-9869-9

• Retinoid X receptors
• Retinoic acid receptors
• All-trans retinoic acid
• 9-cis retinoic acid
• 13-cis retinoic acid
• Docking simulation

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.

• 出版日期2015-10