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Theoretical proton affinities of α1 adrenoceptor ligands
Bioorg Med Chem (2006)
  • Gemma K Kinsella, Dr
  • G W Watson, Prof
  • I Rozas, Prof
Abstract

A systematic study has been performed of the proton affinity of a large family of agonists and antagonists of the α1-adrenoceptor at the B3LYP/6-31G* level of theory. After a conformational search, all the N atoms were considered as protonation sites and protonation energy values were determined. The inclusion of solvation by means of the Onsager model yielded stabilization in the proton affinity values obtained. In addition, a good correlation was found between the proton affinity values corresponding to the first protonation in gas phase of some of the compounds and their corresponding experimental affinity constants Ki for the α1A adrenergic receptor.

Disciplines
Publication Date
2006
Citation Information
Gemma K Kinsella, G W Watson and I Rozas. "Theoretical proton affinities of α1 adrenoceptor ligands" Bioorg Med Chem Vol. 14 (2006)
Available at: http://works.bepress.com/gemma_kinsella/14/