PREFERRED CONFORMATION OF SEROTONIN AND A POSTULATE ON NATURE OF ITS RECEPTOR FROM MOLECULAR ORBITAL CALCULATIONS

Using extended Hückel molecular orbital theory, the preferred conformation of serotonin (5‐hydroxytryptamine) I has been calculated. The internitrogen distance was calculated to be 5.84 Å. and the quaternary nitrogen to oxygen distance was calculated to be 6.96 Å. The complementary features of the serotonin receptor are predicted and the relationship of serotonin in its preferred conformation to the serotonin antagonist, LSD, is noted as an explanation of LSD's antagonism. Copyright © 1968 Wiley‐Liss, Inc., A Wiley Company