title: Conformational analysis and geometry optimization of buspirone-A 5-HT1A receptor agonist.
abstract: Buspirone, a partial 5-HT1A receptor agonist, is a clinically prescribed anxiolytic. In the present study, conformational analysis and geometry optimization of buspirone were done as per Hartree-Fock (HF) calculation method by Argus Lab 4.0.1 software. The minimum potential energy was calculated by geometry convergence function by Argus Lab software. The results indicate that the best conformation of molecule is present at minimum potential energy of-100679.5513 kcal/mol. At this point, buspirone will be more active.
authors.affiliation: Department of Biochemistry, University of Karachi, Karachi, Pakistan.
authors.forename: Huma
authors.initials: H
authors.lastname: Ikram
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: Muhammad
authors.initials: M
authors.lastname: Jameel
authors.affiliation: Department of Biochemistry, University of Karachi, Karachi, Pakistan.
authors.forename: Khalida
authors.initials: K
authors.lastname: Bano
mesh_terms: D001665:Binding Sites; D002065:Buspirone / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*; D054333:Drug Partial Agonism; D062105:Molecular Docking Simulation; D015394:Molecular Structure; D011487:Protein Conformation; D021281:Quantitative Structure-Activity Relationship; D044282:Receptor, Serotonin, 5-HT1A / Q000737:chemistry / Q000187:drug effects* / Q000378:metabolism; D058825:Serotonin 5-HT1 Receptor Agonists / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*; D012984:Software
chemical_list: D058825:Serotonin 5-HT1 Receptor Agonists; D044282:Receptor, Serotonin, 5-HT1A; D002065:Buspirone