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The frontier orbital phase angles: novel QSAR descriptors for benzene derivatives, applied to phenylalkylamine hallucinogens.

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A new empirical electronic descriptor, obtained from a molecular orbital calculation and applicable to benzene derivatives, is proposed. It is shown that this descriptor, the frontier orbital phase angle, correlates very strongly with the pharmacological activity in humans of a large series of

In vivo and in vitro studies on the neurotoxic potential of 6-hydroxydopamine analogs.

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In an attempt to determine which physical and biological properties could best be correlated with neurotoxic potential, seven analogs of 1-(2,4,5-trihydroxyphenyl)-2-aminoethane (1), better known as 6-hydroxydopamine, were synthesized and compared to 1 in a variety of ways both in vivo and in vitro.

Molecular mechanisms of ligand-receptor interactions in transmembrane domain V of the alpha2A-adrenoceptor.

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1. The structural determinants of catechol hydroxyl interactions with adrenergic receptors were examined using 12 alpha2-adrenergic agonists and a panel of mutated human alpha2A-adrenoceptors. The alpha2ASer201 mutant had a Cys --> Ser201 (position 5.43) amino-acid substitution, and

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