<abstract xmlns="http://www.w3.org/1999/xhtml"><p>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.</p></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.

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

Comenius University in Bratislava, Faculty of Pharmacy, Department of Chemical Theory of Drugs, Odbojarov 10, 832 32 Bratislava, Slovak Republic

Comenius University in Bratislava, Faculty of Pharmacy, Department of Chemical Theory of Drugs

European Pharmaceutical Journal

Structural understanding of subtype specific ligand-binding pocket variations and interactions of ligand with receptor may facilitate design of novel selective...

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

Publié en ligne: 28 déc. 2012

Pages: 44 - 53

DOI: https://doi.org/10.2478/v10219-012-0024-6

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