Derivation of a pharmacophore model for anandamide using constrained conformational searching and comparative molecular field analysis.

Abstract

Constrained molecular dynamics simulations on anandamide, together with a systematic distance comparison search, have revealed a specific low-energy conformer whose spatial disposition of the pharmacophoric elements closely matches that of HHC. This conformer enables near superposition of the following: (1) the oxygen of the carboxyamide and the phenolic… (More)

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