DFT study of ligand binding in the β1 adrenergic receptor

The β2-adrenergic receptor, located in the prostate region, binds noradrenaline and can influence growth of tumors. removal Adrb2, gene for this halt tumor thus serve as an alternative to chemotherapy cancer treatment. Inhibition receptor may have similar effects. Comparison β2- (PDB ID: 5X7D) β1-adrenergic 2Y04) structures showed a conserved binding region on Chain A offset by approximately eight amino acids between two receptors. structure with bound partial agonist salbutamol was used create model active site receptor. Potential inhibitors were optimized using M062X/6-31G relaxed acid sidechains. Interaction energies ligands calculated M062X/6-311+G*. Positively charged show greater interaction compared negatively inhibitors.