Theoretical proton affinities of alpha1 adrenoceptor ligands
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2006Citation:
G. Kinsella, G. Watson, I. Rozas, Theoretical proton affinities of alpha1 adrenoceptor ligands, Bioorganic & Medicinal Chemistry, 14, (5), 2006, p1580 - 1587Download Item:
Theoretical proton affinities of ?1 adrenoceptor ligands.pdf (Theoretical proton affinities of ?1 adrenoceptor ligands) 217.0Kb
Abstract:
A systematic study has been performed of the proton affinity of a large family of
agonists and antagonists of the ?1-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
?1A adrenergic receptor.
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Bioorganic & Medicinal Chemistry14, 5
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Full text availableKeywords:
Adrenoceptor, ?1, Density Functional Theory, Proton affinity, alpha1Licences: