Interactions of Fluorouracil by CNT and BNNT: DFT Analyses

The effects carbon nanotube (CNT) andboron nitride nanotube (BNNT) have been examined on theproperties of fluorouracil (FU) anti-cancer drug in CNT-FUand BNNT-FU complex formations through densityfunctional theory (DFT) calculations. Molecular and atomicscale properties have been evaluated for FU in singular andcomplex forms to find possible solution for the mentionedproblem of this work. Based on the obtained results, BNNTFUhas been seen almost as a chemical complex versusphysical CNT-FU complex. Moreover, molecular orbitalproperties approved such type of complex formations for bothCNT-FU and BNNT-FU. Atomic scale properties alsoindicated many more significant effects for atoms of FU inBNNT-FU than CNT-FU, in which the trend could make aconclusion that the effects on FU are many more significantin BBNT-FU in comparison with CNT-FU. It is worth to notethat knowing details of interactions is very much importantfor molecular consideration in drug delivery systems.

Keywords:

BNNT , CNT , Fluorouracil , DFT , Computations , Interactions