Investigation of Sup90-Dota and interaction with Carbon nanotubes; A Semi-empirical study

The investigation of the anticancer drugs will be important because of the proliferation ofcancer. We want to take steps to improve public health. The combination of two carbon nanotubes (singlewall nanotube and multi-wall nanotube) and Sup90-Dota (an anticancer drug) was investigated basedon Molecular Mechanic and Semi-Empirical methods. Our goal is to investigate the transfer of carbonnanotubes by drug Sup90- Dota and the study of structural changes caused by the interaction of thisanticancer drug combination with the nanotubes. We study of different parameters such as total energy,potential energy and kinetic energy and time of simulations are 20 ns. Calculation and geometricaloptimization in different temperature (295,298,310 and 315 Kelvin) were conducted via Monte Carlomethod (Amber, Bio+, MM+, and OPLS). The semi-empirical calculations such as total energy, bindingenergy, isolated atomic energy, electronic energy, core–core interaction and heat of formation in AM1,RM1, PM3, MNDO, INDO and CNDO for Sup90- Dota and CNT- Sup90- Dota complex. Analysis ofSup90- Dota and its interaction with CNTs show that this carrier can be applied to improve the activitiesof this anti-cancer drug.