The β<sub>2</sub>-adrenergic receptor, which binds noradrenaline in the prostate region is integral for the activation of an angiogenic switch which induces exponential growth of prostate tumors. The removal of Adrb2, a gene encoding the β<sub>2</sub>-adrenergic receptor, inhibits angiogenesis. This causes the endothelial cells to rely on their own nutrients and energy, halting tumor growth. Therefore, the removal of Adrb2 can slow down the progression of prostate cancer and can serve as an alternative to chemotherapy for cancer treatment. Comparison of a β-2-adrenergic receptor (PDB ID: 5X7D) and a β-1-adrenergic receptor (PDB ID: 2Y04) structures showed a conserved binding region on Chain A offset by approximately 8 amino acids between the two receptors. Hence, the structure of the β-1-adrenergic receptor with a bound partial agonist of salbutamol was used to create a model of the active site of the β-2-adrenergic receptor. The adrenergic receptor was optimized in the active site using M062X/6-31G with relaxed amino acid side-chains. Interaction energies between the ligands and the receptor were calculated using M062X with the 6-311+G* basis set. Positively charged inhibitors show greater interaction energies as compared to negatively charged inhibitors.

DFT study of ligand binding in the β-1 adrenergic receptor

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.