Theoretical proton affinities of α1 adrenoceptor ligands
作者： Gemma K. Kinsella , Graeme W. Watson , Isabel Rozas
DOI: 10.1016/J.BMC.2005.10.007
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摘要: Abstract A systematic study has been performed of the proton affinity a large family agonists and antagonists α1-adrenoceptor at B3LYP/6-31G* level theory. After conformational search, all N atoms were considered as protonation sites energy values determined. The inclusion solvation by means Onsager model yielded stabilization in obtained. In addition, good correlation was found between corresponding to first gas phase some compounds their experimental constants Ki for α1A adrenergic receptor.
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