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

Document Type: Research Paper


The investigation of the anticancer drugs will be important because of the proliferation of
cancer. We want to take steps to improve public health. The combination of two carbon nanotubes (single
wall nanotube and multi-wall nanotube) and Sup90-Dota (an anticancer drug) was investigated based
on Molecular Mechanic and Semi-Empirical methods. Our goal is to investigate the transfer of carbon
nanotubes by drug Sup90- Dota and the study of structural changes caused by the interaction of this
anticancer 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 geometrical
optimization in different temperature (295,298,310 and 315 Kelvin) were conducted via Monte Carlo
method (Amber, Bio+, MM+, and OPLS). The semi-empirical calculations such as total energy, binding
energy, 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 of
Sup90- Dota and its interaction with CNTs show that this carrier can be applied to improve the activities
of this anti-cancer drug.