Nano Drug Delivery Study of Anticancer Properties on Naphthoquinone by SWCNT Using QM/MM Methods

In these work quantum chemical calculations was focused on the interaction between antioxidant compounds and single-walled carbon nanotubes (SWCNT) as well. Theoretical methods have been used for calculation of physical parameters in phenolic compound. We calculated physical parameters like atomic charge, energy, chemical shift anisotropy, asymmetry parameter, chemical shift anisotropy , dipole moment, isotropic, anisotropic, NMR determinant and distance matrix determinant. In this work we used Gaussian 98 at NMR and natural bond orbital calculation by using density functional theory (DFT) and 6-31G* basis set and B3LYP methods has been applied to analyze the substituent effect on the electronic structural parameters and thermodynamic properties. These calculated data werefound to be logical way in predicting the relative stability of CNT- 3, 6-dihydroxy-5-methoxy-2-methylnaphtoquinone (F, Cl and Br) and can be useful for drug design of antioxidant drugs

Keywords:

thermodynamic properties , NMR , anisotropy , DFT , atomic charge