Carbon Nano cone, BP Nano cone and CSi Nano cone as Nano Carriers for 5-Fluorouracil Anticancer Drug, A DFT Study

The calculations of the electronic and structural properties for interactions of 5-Fluorouracil with Carbon Nano cone, BP Nano cone and CSi Nano cone as Nano Carriers have been conducted by self-consistent reaction field (SCRF) method in water solvent at B3PW91/6-31G(d,p) level of DFT theory. We are finding the BP nano cone is more sensitive for complex formation with 5-Fluorouracil drug. The result of calculations reveals that the 5-Fluorouracil molecule has stronger actions with BP nano cone.

کلیدواژه ها:

Carbon Nano cone ، BP Nano cone ، CSi Nano cone ، 5-Fluorouracil ، DFT