Theoretical study of antimalarial activity of compounds containing endoperoxide(dioxygen) bridges

In this work, the calculated nuclear quadrupole coupling constants of 17O in some spirocyclic endoperoxides were presented. The calculations were carried out to find the relationships between the charge distribution of some endoperoxide containing compounds and their pharmaceutical behavior. All calculations were performed at the HF/3-21G level using the Gaussian 03 program. The results show that the O-O linkage has a characteristic role in the antimalarial activity of considered spirocyclic endoperoxides specially charge density of O1 atom has a dominant role on activity of these drugs.

کلیدواژه ها:

endoperoxide ، NQR spectroscopy ، Gaussian 03 ، antimalarial drug ، ab initio