Conformation and biological activity of hydroxy-phenyl-ammonium compounds.
Ab initio (STO-3G) and semiempirical (NDDO) quantum chemical methods were applied to some hydroxy-phenyl-ammonium compounds to investigate their conformational structure. It is demonstrated that the theoretical conformational analysis in combination with experimentally measured activity data of a small number of compounds may serve as a useful tool to optimize the biological active conformation, which does not correspond to the blobal minimum conformation in this group of molecules.
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D002800:Cholinesterase Inhibitors / Q000378:metabolism*; D008968:Molecular Conformation; D010636:Phenols / Q000378:metabolism*; D000644:Quaternary Ammonium Compounds / Q000378:metabolism*; D011955:Receptors, Drug / Q000378:metabolism
D002800:Cholinesterase Inhibitors; D010636:Phenols; D000644:Quaternary Ammonium Compounds; D011955:Receptors, Drug