AI Article Synopsis

  • The article introduces a new method for modeling how ligands interact with Ca2+ receptor binding sites.
  • It utilizes the chemica l technique called CIDNP to explore the detailed reactions between the Ca2+ antagonist drug nifedipine and amino acids like tyrosine.
  • The study concludes that the resulting reaction follows a radical mechanism, and combines experimental data with mathematical modeling to outline how nifedipine interacts with the receptor.

Article Abstract

This article proposes a new approach to the modeling of the molecular-level mechanism of ligand-receptor interaction for Ca2+ receptor binding site. Chemically induced dynamic nuclear polarization (CIDNP) technique has been used to unravel fine details of the reaction in the model system composed of one of the known Ca2+ antagonist drugs, nifedipine (NF), and isolated amino acid residuals (e.g. tyrosine [Tyr]) of Ca2+ receptor binding site. It has been conclusively demonstrated that the reaction between NF and Tyr resulting in the oxidation product--nitroso form of NF--obeys the radical mechanism. CIDNP data in combination with the results of mathematical modeling of the structures of ligand-receptor complexes have allowed to propose the mechanism of the interaction of NF with Ca2+ receptor binding site.

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http://dx.doi.org/10.1562/0031-8655(2004)080<0565:PSOTIO>2.0.CO;2DOI Listing

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