Molecular Docking Study on the Binding Mode of Cardioselective Phenoxyaminopropanol Blocker into β-adrenergic Receptor Subtypes

M. Polakovičová 1  and R. Čižmáriková 2
  • 1 Comenius University in Bratislava, Faculty of Pharmacy, Department of Chemical Theory of Drugs, Odbojarov 10, 832 32 Bratislava, Slovak Republic
  • 2 Comenius University in Bratislava, Faculty of Pharmacy, Department of Chemical Theory of Drugs

Abstract

Structural understanding of subtype specific ligand-binding pocket variations and interactions of ligand with receptor may facilitate design of novel selective drugs. To gain insights into the subtype selectivity of β-blockers we performed flexible molecular docking study to analyze the interaction mode of cardioselective phenoxyaminopropanol blocker into the β1 and β2-adrenergic receptor. The binding site analysis reveals a strong identity between important amino acid residues and interactions with ligand in orthosteric catecholamine- binding pocket. The differences in the binding mode of selective ligand have been identified in the extracellular region of receptor subtypes.

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