title: Recognition of cholinergic agonists by the muscarinic receptor. 2. Pilocarpine.
abstract: The conformational potential energy surface of the muscarinic agonist pilocarpine is studied by molecular mechanics (MMP2) and by semiempirical (AM1) and ab initio self-consistent-field (SCF) calculations. Six minima were located, two of which correspond to the known X-ray structures of pilocarpine. Possible active conformations of pilocarpine are inferred from the potential energy surfaces used in conjunction with the proposed active conformation of muscarine previously obtained from a theoretical model.
authors.affiliation: Department of Chemistry, Queens College, City University of New York, Flushing 11367.
authors.forename: J M
authors.initials: JM
authors.lastname: Schulman
authors.forename: R C
authors.initials: RC
authors.lastname: Peck
authors.forename: R L
authors.initials: RL
authors.lastname: Disch
mesh_terms: D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D009116:Muscarine / Q000737:chemistry; D010862:Pilocarpine / Q000737:chemistry* / Q000494:pharmacology; D011976:Receptors, Muscarinic / Q000187:drug effects* / Q000378:metabolism; D013816:Thermodynamics; D014961:X-Ray Diffraction
chemical_list: D011976:Receptors, Muscarinic; D010862:Pilocarpine; D009116:Muscarine