Probing biological activity through structural modelling of ligand-receptor interactions of 2,4-disubstituted thiazole retinoids.

ABSTRACT: Retinoids, such as all-trans-retinoic acid (ATRA), regulate cellular differentiation and signalling pathways in chordates by binding to nuclear retinoic acid receptors (RARα/β/γ). Polar interactions between receptor and ligand are important for binding and facilitating the non-polar interactions and conformational changes necessary for RAR-mediated transcriptional regulation. The constraints on activity and RAR-type specificity with respect to the structural link between the polar and non-polar functions of synthetic retinoids are poorly understood. To address this, predictions from in silico ligand-RAR docking calculations and molecular dynamics simulations for a small library of stable, synthetic retinoids (designated GZ series) containing a central thiazole linker structure and differen

SUBMITTER: Haffez H 

PROVIDER: S-EPMC5933457 | biostudies-literature | 2018 May

REPOSITORIES: biostudies-literature