Exploring molecular docking and electronic studies of [۱۱C]LY۲۷۹۵۰۵۰ as a novel antagonist tracer for positron emission tomography (PET) scan of the kappa (κ) and mu (µ) opioid receptors (KOR and MOR)

The main purpose of the present research article is the docking analysis of [۱۱C]LY۲۷۹۵۰۵۰ radiopharmaceutical with kappa (κ) and mu (µ) opioid receptors (KOR and MOR) and comparison of MOR-ligand and KOR-ligand complexes. In the first step, the title compound was optimized using B۳LYP/۶-۳۱+G(d,p) basis set of theory at room temperature by Gaussian ۰۳ software. Its reactivity and stability was done by frontier molecular orbitals (FMOs) theory. The molecular orbitals calculations indicate that this molecule prefers to react only with powerful nucleophile agents. The second step of this study is related to the docking analysis of the Ligand [۱۱C]LY۲۷۹۵۰۵۰ embedded in the active site of the kappa (κ) and mu (µ) opioid receptors. This work is done using Molegro Virtual Docker (MVD) software. The docking studies show that the possibility of the ligand-KOR complex formation is more than the ligand-MOR complex.