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Molecular modeling and docking studies of the oxytocin receptor

    Gloria Antobreh

    Experimental & Clinical Pharmacology, Department of Medical Biology, Faculty of Health Sciences, University of Tromsø– The Arctic University of Norway, 9037 Tromsø, Norway

    Research Group in Pharmacology, Department of Pharmacy, Faculty of Health Sciences, University of Tromsø– The Arctic University of Norway, 9037 Tromsø, Norway

    ,
    Istvan Enyedy

    Biogen, 115 Broadway, Cambridge, MA 02142, USA

    &
    Aina Westrheim Ravna

    *Author for correspondence:

    E-mail Address: Aina.W.Ravna@uit.no

    Experimental & Clinical Pharmacology, Department of Medical Biology, Faculty of Health Sciences, University of Tromsø– The Arctic University of Norway, 9037 Tromsø, Norway

    Published Online:https://doi.org/10.4155/fmc-2017-0078

    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.

    Papers of special note have been highlighted as: • of interest; •• of considerable interest

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