Quantum mechanic calculations have been done on a set of 3,8-diazabicyclo[3.2.1]octane derivatives in order to elucidate their electronic structure in relation to the affinity towards the μ-opioid receptors. The conformations are compared with morphine, chosen for its μ-affinity and structural rigidity. The X-Ray crystal and molecular structures of 3-p-nitrocinnamyl-8-propionyl-3,8-diazabicyclo[3.2.1]octane (1b) and of two higher homologs 8-n-butyroyl- (1c) and pivaloyl- (1d) have been compared with the theoretical results.
Structural and conformational studies of 3,8-diazabyciclo[3.2.1]octane derivatives, selective agonists of µ-opioid receptors / R. Artali, D. Barlocco, G. Bombieri, G. Cignarella, F. Meneghetti. - In: HETEROCYCLES. - ISSN 0385-5414. - 53:11(2000), pp. 2403-2413. [10.3987/COM-00-8995]
Structural and conformational studies of 3,8-diazabyciclo[3.2.1]octane derivatives, selective agonists of µ-opioid receptors
R. ArtaliPrimo
;D. BarloccoSecondo
;G. Bombieri;G. CignarellaPenultimo
;F. MeneghettiUltimo
2000
Abstract
Quantum mechanic calculations have been done on a set of 3,8-diazabicyclo[3.2.1]octane derivatives in order to elucidate their electronic structure in relation to the affinity towards the μ-opioid receptors. The conformations are compared with morphine, chosen for its μ-affinity and structural rigidity. The X-Ray crystal and molecular structures of 3-p-nitrocinnamyl-8-propionyl-3,8-diazabicyclo[3.2.1]octane (1b) and of two higher homologs 8-n-butyroyl- (1c) and pivaloyl- (1d) have been compared with the theoretical results.Pubblicazioni consigliate
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.