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Vibrational Spectra of (3aR,7aS)-2-{4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl}-octahydro-1H-isoindole-1,3-dione (Perospirone): An Antipsychotic Agent | Original Article

D. B. Singh*, Madhusmita Singh, Deepika Nishad, in Journal of Advances in Science and Technology | Science & Technology


(3aR,7aS)-2-{4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl}-octahydro-1H-isoindole-1,3-dione (Perospirone) is an atypical or second-generation antipsychotic of the azapirone family that antagonizes serotonin 5HT2A receptors and dopamine D2 receptors. It also displays affinity towards 5HT1A receptors as a partial agonist. It was introduced in Japan by Dainippon Sumitomo Pharma in 2001 for the treatment of acute and chronic schizophrenia and acute cases of bipolar mania. It is commonly present as the hydrated hydrochloride salt form. Classified as a neuroleptic agent, perospirone is shown to be effective against positive, negative and general symptoms in patients with schizophrenia. It’s synonyms are cis-N-(4-(4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl)butyl)-1,2-cyclohexanedicarboximide and SM-9018. Pharmacological and clinical advances in the understanding of the potential use of serotonin 5-HT2 receptor antagonists as treatments for a number of psychiatric disorders, namely anxiety, depression and schizophrenia. A complete assignment of fundamental vibration frequencies has been made, and the spectra have been interpreted in detail. The non-planar frequencies have been calculated with the aid of force constants determined for related molecules.The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) using standard B3LYP6-31G methods and basis set combinations. The optimized geometric structure of(3aR,7aS)-2-{4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl}-octahydro-1H-isoindole-1,3-dione (Perospirone) has been studied by using Density Functional Theory (DFT). On the basis of ground and excited state geometries, the absorption spectra have been calculated using the DFT method. To understand the Non-Linear Optical properties of(3aR,7aS)-2-{4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl}-octahydro-1H-isoindole-1,3-dione (Perospirone), we computed dipole moment (μ) ,using B3LYP density functional theory method in conjunction with 6-31G basis set.