DFT calculations on quetiapine hemifumarate as a pharmaceutical compound for the treatment of schizophrenia

Vessally, Esmaeil; Jafari, Ali; Ahmadi, Elaheh

Document Type : Original Research Article

Authors

Department of Chemistry, Payame Noor University, P.O. BOX 19395-4697 Tehran, Iran

Abstract

In this work, the optimization calculations were carried out on quetiapine hemifumarat, 4, and its analogues, 1-5. These calculations were carried out using the B3LYP/6-31G(d) level of theory. The DFT calculations clarified a boat structure for dibenzothiazepine moiety of the molecule which piperazine moiety has a chair conformation. Thermal energies (E), enthalpies (H), and free energies (G) of quetiapine and its analogues, 1-5 were calculated at the B3LYP/6-31G(d) level. The chemical hardness (η), chemical potential (μ), dipole moment (D), electrophilicity (ω) and the maximum amount of electronic charge, ΔNmax, were determined. Some molecular properties for quantitative structure activity relationships (QSAR) were investigated.

Graphical Abstract

Keywords

Main Subjects

Physical chemistry

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Iranian chemical communication

DFT calculations on quetiapine hemifumarate as a pharmaceutical compound for the treatment of schizophrenia

References

References

Volume 4, Issue 1, pp. 1-132, Serial No. 10
January 2016
Pages 123-132

DFT calculations on quetiapine hemifumarate as a pharmaceutical compound for the treatment of schizophrenia

References

References

Volume 4, Issue 1, pp. 1-132, Serial No. 10January 2016Pages 123-132

Volume 4, Issue 1, pp. 1-132, Serial No. 10
January 2016
Pages 123-132