Interactions of Fluorouracil by CNT and BNNT: DFT Analyses
DOI:
https://doi.org/10.22034/AJSE.2012062Keywords:
BNNT, CNT, Fluorouracil, DFT, Computations, InteractionsAbstract
The effects carbon nanotube (CNT) and boron nitride nanotube (BNNT) have been examined on the properties of fluorouracil (FU) anti-cancer drug in CNT-FU and BNNT-FU complex formations through density functional theory (DFT) calculations. Molecular and atomic scale properties have been evaluated for FU in singular and complex forms to find possible solution for the mentioned problem of this work. Based on the obtained results, BNNT-FU has been seen almost as a chemical complex versus physical CNT-FU complex. Moreover, molecular orbital properties approved such type of complex formations for both CNT-FU and BNNT-FU. Atomic scale properties also indicated many more significant effects for atoms of FU in BNNT-FU than CNT-FU, in which the trend could make a conclusion that the effects on FU are many more significant in BBNT-FU in comparison with CNT-FU. It is worth to note that knowing details of interactions is very much important for molecular consideration in drug delivery systems.
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