Abstract
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.
Publication types
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Research Support, Non-U.S. Gov't
MeSH terms
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Computer Simulation
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Molecular Conformation
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Phenyl Ethers / chemical synthesis
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Phenyl Ethers / chemistry
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Phenyl Ethers / metabolism*
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Phenyl Ethers / pharmacology
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Propanolamines / chemical synthesis
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Propanolamines / chemistry
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Propanolamines / metabolism*
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Propanolamines / pharmacology
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Protein Binding
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Receptors, Adrenergic, beta-1 / drug effects
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Receptors, Adrenergic, beta-1 / metabolism*
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Receptors, Adrenergic, beta-2 / drug effects
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Receptors, Adrenergic, beta-2 / metabolism*
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Stereoisomerism
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Structure-Activity Relationship
Substances
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Phenyl Ethers
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Propanolamines
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Receptors, Adrenergic, beta-1
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Receptors, Adrenergic, beta-2