Molecular orbital studies on β-blockers: conformation of acetophenone-o-(tert- butylamino-3-hydroxy-2-propyl) oxime and (tert- butylamino

Add time:07/22/2019    Source:sciencedirect.com

The conformations of drugs and receptors play a very important role in determining their biological properties. In order to understand the role of the conformation of β-adrenergic blocking agents, perturbative configuration interaction using localized orbitals (PCILO) computations were done on two β-blockers, namely, acetophenone-O- (tert-butylamino-3-hydroxy-2-propyl) oxime (ABHPO) and (tert-butylamino-3-hydroxy-2-propylimino)-9-fluorene (BHPIF). The results indicate a folded conformation for ABHPO due to intramolecular hydrogen bonding, while the preferred conformation for BHPIF is an extended one. The biological significance of these results was analysed in the light of our earlier studies on propranolol which is the most potent β-blocking drug.

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