DFT calculations on quetiapine hemifumarate as a pharmaceutical compound for the treatment of schizophrenia
Journal Title: Iranian Chemical Communication - Year 2016, Vol 4, Issue 1
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.
Authors and Affiliations
Esmaeil Vessally, Ali Akbar Jafari, Elaheh Ahmadi
Keywords
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