Prediction of Antimalarial Activity of Some Benzothiazole Hydrazone Derivatives (ATheoretical Study)

Nuclear quadrupole resonance (NQR) spectroscopy is a very sensitive technique for molecular specification and determination of the charge distribution around the nuclei of atoms composing the molecules In this work, the calculated nuclear quadrupole coupling constants of quadrupolare nuclei in a series of benzotiazole hydrazon derivatives were presented. The calculations were carried out to find the effect of some substituents on the charge density of active site and prediction of their pharmaceutical behavior in the presence of various substituents and to examine the differences between the electronic structures of various derivatives of these antimalarial drugs. The results show that among studied substituents CH3 increases the biological activity of benzothiazole hydrazones and F decreases its biological activity. All calculations were performed at the HF/3-21G level using the Gaussian 03 program.