Molecular Modeling of the Neurohypophyseal Receptor/Atosiban Complexes

The neurohypophyseal nonapeptide hormone oxytocin (OT) is the strongest uterotonic substance known and is responsible for the initiation of labor. Conversely, oxytocin antagonists blocking uterine OT receptor can suppress uterus contraction. In this paper we describe a computer simulated docking pertinent to affinity of an oxytocin antagonist atosiban towards OT receptor, versus vasopressin V1a and V2 receptors. Keywords: atosiban, gpcr/bioligand interactions, molecular docking, simulated annealing