Molecular simulation of Estradiol benzoate (6 ester benzoate) Binding to CNTs by computational methods

Breast cancer(BC) is the cause of cancer deaths in women, with half a million deaths worldwide every year. More than 90% of these deaths are caused by metastasisCurrently, life expectancy for newborns is around 75 years. This increase can be explained by many factors, including thesignificant amount of medication that physicians prescribe today to extend the life of a patient.6 ester benzoate, a type of important drug that order in breast cancer. Most of the effects of medicines are based on the inter-action between therapeutic chemical compounds (drugs) and proteins (targets), such as CNTs (Carbon Nanotubes). A new method to evaluate the anticancer activity at the molecular level has been developed the computational methods for investigating the interaction between these drugs with cancer cell.The purpose of this study was to evaluate the interaction of the 6 ester benzoate with nanotube at different temperatures. For this purpose, was used HyperChem 8.0.8 and Gaussian software. Temperature was chosen at five levels 292, 298, 310, 315 K and methods that we used are Monte Carlo (Amber-Bio-opls- MM+) and semi empirical (Am1-MNDO- p3).

کلیدواژه ها:

Anticancer ، Breast cancer ، Quantum Mechanics ، Thermodynamic