title: Conformational analysis and geometry optimization of apomorphine as an Anti-parkinsonian agen.
abstract: Apomorphine, a dopamine D₁/D₂agonist, is an important drug of choice for the treatment of Parkinson's and related disorders. The present study was designed to perform the conformational analysis and geometry optimization of apomorphine. Resultant optimized structure corresponds to a substance as it is found in nature. This could be used for a variety of experimental and theoretical investigations especially in the field of pharmacokinetics. The results indicate that the best conformation of the molecule is present at minimum potential energy -88702.9595 kcal/mol. At this point molecule will be more active as histamine H1 receptor agonist.
authors.affiliation: Department of Biochemistry, University of Karachi, Karachi, Pakistan.
authors.forename: Huma
authors.initials: H
authors.lastname: Ikram
authors.affiliation: Department of Biochemistry, University of Karachi, Karachi, Pakistan.
authors.forename: Khalida
authors.initials: K
authors.lastname: Bano
authors.affiliation: Department of Physics, University of Karachi, Karachi, Pakistan.
authors.forename: Muhammad
authors.initials: M
authors.lastname: Jameel
authors.affiliation: Department of Physics, University of Karachi, Karachi, Pakistan.
authors.forename: Muhammad
authors.initials: M
authors.lastname: Azhar
authors.affiliation: Department of Physics, University of Karachi, Karachi, Pakistan.
authors.forename: Kiran
authors.initials: K
authors.lastname: Saeed
authors.affiliation: Dr. Panjwani Center for Molecular Medicine and Drug Research, University of Karachi, Karachi, Pakistan.
authors.forename: Muhammad
authors.initials: M
authors.lastname: Sufian
mesh_terms: D000978:Antiparkinson Agents / Q000737:chemistry*; D001058:Apomorphine / Q000737:chemistry*; D008968:Molecular Conformation
chemical_list: D000978:Antiparkinson Agents; D001058:Apomorphine