Parametrization of the orientational effects in the drug-receptor interaction

• Juan S. Gómez-Jeria ^[1] ; Mario Ojeda-Vergara ^[1]
  1. [1] Universidad de Chile

     Universidad de Chile

     Santiago, Chile

     
• Localización: Journal of the Chilean Chemical Society (Boletín de la Sociedad Chilena de Química), ISSN-e 0717-6309, ISSN 0366-1644, Vol. 48, Nº. 4, 2003, págs. 119-124
• Idioma: inglés
• Enlaces
  • Texto completo
• Resumen

  • We present a physically based treatment of the molecular rotational partition function for the case of the interaction of a macromolecular receptor with a small biologically active molecule. This leads to the proposal of a new substituent parameter that we call the Orientational Parameter. Its physical interpretation is that it gives an account of the substituent’s influence on the percentage of molecules achieving the correct orientation to interact with the receptor. Finally we propose a universal way to calculate its values, avoiding the need of building long tables. A comparison between the old and new ways to calculate it is presented. We provide here an example to show shown its usefulness in QSAR studies