CAS 736088-02-1: 5-hydroxy-2-(hydroxymethyl)pyridin-4(1H)-one

6-(Hydroxymethyl)pyridine-3,4-diol is a ligand that binds to the opioid receptor and is used as a tool for studying opioid receptors. The ligand has been shown to bind specifically to the mu-, delta-, and kappa-opioid receptors in rat brain membranes and is an agonist for these receptor types. 6-(Hydroxymethyl)pyridine-3,4-diol has also been shown to be an antagonist for the nociceptin receptor. This compound has been analyzed using quantum chemistry tools to determine its electronic structure and geometry. The energies of these molecules have been calculated using quantum chemistry calculations. Geometric parameters were optimized by minimizing the energy of the molecule using molecular mechanics calculations. Parameters such as solvation, complex formation, and chelate constants have also been determined with quantum chemistry calculations. The binding constants are then analyzed with quantum chemistry methods to optimize the parameters of structures in order to find those structures with