Molecular modeling and docking studies of the oxytocin receptor.

ABSTRACT

AIM: Low oxytocin (OT) level is involved in a number of psychiatric diseases, indicating that OT could be used to aid treating these disorders. OT itself is unable to cross the blood-brain barrier, and development of new small nonpeptide drugs targeting the OT receptor (OXTR) may be beneficial for treating mental disorders. Results & methodology: Three OXTR models were constructed based on crystallized homologous proteins (Protein Data Bank [PDB] 2Y00, PDB 4BVN and PDB 4LDE). The abilities of the models to discriminate between true binders and decoys were analyzed using receiver operating characteristics curves, and the 4LDE-based model gave the best result. CONCLUSION: The present study demonstrates that the 4LDE-based model may be suitable as a tool for the development of novel drugs targeting OXTR.