Exploring molecular docking and electronic studies of [11C]LY2795050 as a novel antagonist tracer for positron emission tomography (PET) scan of the kappa (κ) and mu (µ) opioid receptors (KOR and MOR)
Journal Title: Journal of Medicinal and Chemical Sciences - Year 2020, Vol 3, Issue 0
Abstract
The main purpose of the present research article is the docking analysis of [11C]LY2795050 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 B3LYP/6-31+G(d,p) basis set of theory at room temperature by Gaussian 03 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 [11C]LY2795050 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.
Authors and Affiliations
Mehdi Nabati
Keywords
Related Articles
- EP ID EP608514
- DOI 10.26655/JMCHEMSCI.2020.1.3
- Views 111
- Downloads 0
Exploring molecular docking and electronic studies of [11C]LY2795050 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 [11C]LY2795050 radiopharmaceutical with kappa (κ) and mu (µ) opioid receptors (KOR and MOR) and comparison of MOR-ligand and KOR-ligand complexe...
RP-HPLC Method Development and Validation for the Quantitative Estimation of Mirabegron in Extended-Release Tablets
In this study, we describe and validate a rapid and sensitive method for constitution of Mirabegron in the Extended-Release tablets by RP-HPLC. The assay method by HPLC was found to be linear in the concentration range o...
Synthesis of polymer-coated RDX/AP nano-composites using supercritical CO2
The application of nano-explosives is wide in the field of boosters, propellants and explosive logic networks. RDX, a highly energetic compound used in gun and rocket propellants, is one of the most predominant explosive...
Biological and Pharmaceutical Organosulfur Molecules
Organosulfur molecules are prevalent in a broad spectrum of active biological, pharmaceutical and natural molecules. In this category, compounds containing carbon–sulfur bonds occupy a very special place in chemistry sci...
A mini review: recent developments of heterocyclic chemistry in some drug discovery scaffolds synthesis
Novel developments in the synthetic techniques that facilitate rapid access to various functionalized heterocyclic compounds are essential in medicinal chemistry. They enable an expansion of the available drug-associated...