Computational Studies of Graphene Nanosheets in Fluorouracil-Nucleobase Interactions

Since the days of discovery of nano science and technology, considerable efforts have been done to achivethe advantages of this novel scienc and technology. So many studies have been dedicated to characterize the nanostructures and devices. One of the expected applications is using the nano concepts in the fields of life sciences, in whichmodifications of drugs into nano drugs is important. Fluorouracil is an anticancer drug which interacts with thenucleobases. Since it hase to many side effects, combining it to nano structures as a basis for reactions with nucleobasescould be helpful in the interaction behavior of this drug. Graphene as an extended sheet is an important nano structure inwhich it is used in current research as a basis for interactions of fluorouracil with nucleobases. Doing quantumcomputations at the atomic/molecular level for the hybrid of nanostructure-drug-nucleobase and for the individual modelsis the procedure of this research.

کلیدواژه ها:

graphene ، 5-fluorouracil ، nucleobase ، cancer ، modelling ، optimazation ، computational ، Gaussian ، Hyperchem