Session: COMP Poster Session:

The β₂-adrenergic receptor, located in the prostate region, binds catecholamines and is integral for the activation of an angiogenic switch, which induces exponential growth of prostate tumors. The removal of Adrb2, a gene encoding the β₂-adrenergic receptor, inhibits angiogenesis and halts 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. The structure of the β₁-adrenergic receptor (PDB ID: 2Y04) with a bound partial agonist of salbutamol was used to create a model of the active site of the β₂-adrenergic receptor (PDB ID: 5X7D); comparison of the two structures showed a conserved binding region on Chain A offset by approximately eight amino acids between the two receptors. Potential catecholic inhibitors were optimized in the adrenergic receptor active site using M062X/6-31G with relaxed amino acid sidechains. Interaction energies between the ligands and the receptor were calculated using M062X with the 6-311+G* basis set. Positively charged ligands with minimum steric hindrance and the positively charged substituent bound directly to the ring show greater interaction energies as compared to negatively charged and neutral inhibitors.

Daryna Safarian

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