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 of100679.5513 kcal/mol. At this point, buspirone will be more active.