Receptor model opiate anionic

Interaction of Model Opiate Anionic Receptor Sites with Characteristic JV-Substituents of Rigid Opiates PCILO and Empirical Potential Energy Calculations... 

Molecular Model for an Anionic Opiate p,-Receptor—Affinity and Activation of Morphine Conformers. 

With the exception of the cyclopropylmetbane, the main discrepancy is the relatively large energy calculated for the 2,3 - dimethylfuran. The stabilization energies of the AMS complexes calculated by the empirical method correlate more with the measured affinities and antagonist potencies than those for the AMP complexes. Additionally, more stable complexes with AMS are found by the empirical method than by the PCILO method. Taken together, the results of both methods indicate that either the phosphate or sulfate anion is a reasonable model for the anionic opiate receptor site. 

In this study both the PCILO and empirical energy methods were used to characterize intermolecular interactions of typical N-substituents of rigid opiates with model anionic receptor sites. Ammonium methylphosphate (AMP) and ammonium methylsulfate (AMS) were used as model anionic receptor sites. Interaction energies of eight compounds which, as N-substituents. modulate different antagonist/agonist potencies... 

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