Simulation of nanodrug by theoretical approach

In recent years, HIV-1 integrase (IN) has become an attractive target for designing antiretroviral agents. The development of raltegravir and other successful lead IN inhibitors has also influenced the IN inhibitor design strategy. This has led to the identification of several potent inhibitors in these last 2 years. The medicines which have the compound of C-centered and N-centered anti-HIV inhibitor with single-walled carbon nanotube are examined by density functional theory (DFT) method. In this paper, the end of the nanotubes, which was saturated with hydrogen atoms, was examined by DFT at the level of B3LYP and 6-31G(d) standard basis set. There are free Gibbs energy, free Helmholtz energy, enthalpy, bond length (Å), bond angle (in degrees), dihedral angle (in degrees), energy hyperconjugation, total energy (in Kcal mol−1), moment dipole (in Debye), occupancy between nanotube (6, 6), and chalcone derivative. These cases and medicines show that complex 2 is more stable than the other complexes. © 2013, Ghorbaninezhad and Ghorbaninezhad; licensee Springer.