Monte Carlo Simulation and Quantum Calculation in Prediction the Properties of Single Carbon Nanotubes (SWNTs) with Mitotane

Mitotane [1-(2-chlorophenyl)-1-(4-chlorophenyl)-2,2-dichloroethane, (o,p’-DDD)] is the only drug approved for the treatment for adrenocortical carcinoma (ACC) and has also been used for various forms of glucocorticoid excess. Through still largely unknown mechanisms, mitotane inhibits adrenal steroid synthesis and adrenocortical cell proliferation. Mitotane increases hepatic metabolism of cortisol, and an increased replacement dose of glucocorticoids is standard of care during mitotane treatment. In this investigation, the interaction of mitotane, with single carbon nanotubes (SWNTs), are examined, with AMBER, OPLS, CHARMM and MM+ force field in molecular mechanic (MM) method. The calculations achieved by methods of Monte Carlo simulation in different temperatures. the calculations were carried out using HyperChem professional release 7.01 package of program. We investigate effects of gas phase on interaction of mitotane with single carbon nanotubes (SWNTs), utilizing these force fields. The total energy (E tot), Potential (E pot) and Kinetic (E kin) energy (kcal/mol), calculated. The calculated data as shown in tables and figures are corresponding with some behavior of nanotubes. This study can be useful for understanding of the electrical behavior of nanotubes in the quantitative structure studies.