The optical isomers of a series of phenoxypropanolamine compounds with N-substituents bulkier than isopropyl have been synthesized, and their binding affinity towards beta(1) and beta(2)-adrenoceptors has been determined. A computational study, including a Molecular Dynamics (MD) simulation and quenching in water and a GRID analysis provided some useful suggestions for possible interpretation patterns for the different affinity exhibited by the compounds studied.
The optical isomers of a series of phenoxypropanolamine compounds with N-substituents bulkier than isopropyl have been synthesized, and their binding affinity towards β1 and β2-adrenoceptors has been determined. A computational study, including a Molecular Dynamics (MD) simulation and quenching in water and a GRID analysis provided some useful suggestions for possible interpretation patterns for the different affinity exhibited by the compounds studied.
Relationships between conformational behaviour and binding affinity towards β1 and β2 adrenoceptors of some chiral phenoxypropanolamines with bulky N-substituents / Villa, L.; Villa, A. M.; Pallavicini, M.; Romeo, S.; Valoti, E.; Ferri, V.; Iuliano, E.; Brunello, N.. - In: IL FARMACO. - ISSN 0014-827X. - 50:10(1995), pp. 643-658.
Relationships between conformational behaviour and binding affinity towards β1 and β2 adrenoceptors of some chiral phenoxypropanolamines with bulky N-substituents
Brunello N.
1995
Abstract
The optical isomers of a series of phenoxypropanolamine compounds with N-substituents bulkier than isopropyl have been synthesized, and their binding affinity towards β1 and β2-adrenoceptors has been determined. A computational study, including a Molecular Dynamics (MD) simulation and quenching in water and a GRID analysis provided some useful suggestions for possible interpretation patterns for the different affinity exhibited by the compounds studied.
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