Journal of Medicinal Chemistry · 1991 · 18 citations · 0 references
MedicineMedicinal ChemistryPharmacologyComputational ChemistryComputational Medicinal ChemistryNeuropharmacologyCholinergic PharmacologyConformational AnalysisLigand BindingReceptor ModelingReceptor PharmacologyReceptor-ligand InteractionsAcetylcholine Receptor PharmacologyAgonists Of Cholinergic ReceptorsAnticholinergic DrugsCholinergic AgonistsCholinergic Receptor PharmacologyMuscarinic AgonistsMuscarinic Receptor PharmacologyMuscarinic Receptors
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.