Synthesis and SAR of potent LXR agonists containing an indole pharmacophore

X-Ray Structures of the LXRα LBD in Its Homodimeric Form and Implications for Heterodimer Signaling

“…15 An interesting effect is observed when the LXRα:RXRα heterodimer structures without cofactors (2ACL, 3FC6, and 3FAL) (20)(21) are compared to our homodimers. In the heterodimers, RXRα wraps its C-terminal tail, incorporating helix 12, around LXRα to bind at the place of cofactor peptide in our homodimer (Fig.…”

Insect growth regulators as potential insecticides to control olive fruit fly (Bactrocera oleae Rossi): insect toxicity bioassays and molecular docking approach

“…bound to ponasterone A (PoA) (PDB Code 2NXX), the EcR‐LBD of the hemipteran Bemisia tabaci Gennadius complexed to PoA (PDB code 1Z5X), the EcR‐USP of H. virescens in complex with 20E (PDB code 2R40) and the human RXRα (PDB code 3FC6). Finally, a hybrid model was built up from the five previous models . PROCHECK was used to assess the geometric quality of the three‐dimensional model .…”

“…Finally, a hybrid model was built up from the five previous models. 27 PROCHECK was used to assess the geometric quality of the three-dimensional model. 28 In this respect, the residues of BoEcR-LBD were correctly assigned on the allowed regions of the Ramachandran plot, except for residue Ala75, which occurs in the non-allowed region of the plot (result not shown).…”

Ecdysteroid receptor docking suggests that dibenzoylhydrazine‐based insecticides are devoid of any deleterious effect on the parasitic wasp Psyttalia concolor (Hym. Braconidae)

“…Homology modelling of the PcEcR‐LBD was performed with the YASARA structure program running on a 2.53 GHz Intel core duo Macintosh computer 22. Different models were built from the X‐ray coordinates of the EcR of the lepidopteran Heliothis virescens in complex with a synthetic DAH‐based ligand as BYI‐06 830 (PDB code 3IXP), the RXR‐USP receptor of the coleopteran Tribolium castaneum bound to ponasterone A (P1A) (PDB Code 2NXX),23 the EcR‐LBD of the hemipteran Bemisia tabaci complexed to P1A (PDB code 1Z5X),24 the EcR‐USP of H. virescens in complex with 20E (PDB code 2R40)25 and the human RXRα (PDB code 3FC6) used as templates 26. Finally, a hybrid model was built up from the five previous models.…”