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The theoretical study of bisphosphonate derivatives as drug for inhibition of cancer
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1  Department of chemistry, Surface Chemistry Research Laboratory, Iran University of Science and Technology, P.O. Box 16765-163, Tehran, Iran.

Abstract: DFT computations were carried out to characterize the 17Oand 2H electric field gradient, EFG, in various bisphosphonic acids derivatives. The computations were performed at the B3LYP level with 6-311++G (d, P) standard basis set. Calculated EFG tensors were used to determine the 17O and 2H nuclear quadrupole coupling constant, c and asymmetry parameter, η. The results showed that various substituents have a strong effect on the Nuclear Quadrupole Resonance (NQR) parameters (c, η) of 17O in contrast with 2H NQR parameters. The NQR parameters were studied in order to find the correlation between electronic structure and activity of structure. Investigations showed that substitutions on the carbon atom in P-C-P are important in bisphosphonates drug properties.
Keywords: Bisphosphonate; NQR; DFT calculations; Electrical field gradient