Molecular modeling and docking studies of the oxytocin receptor

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.