A Comparative DFT Study on the Interaction of Pristine, Al- and Ga-Doped BN Nanosheets with 5-Fluorouracil Anticancer Drug

Md. Nasir Uddin1 and Afiya Akter Piya1*

1Department of Physics, Mawlana Bhashani Science and Technology University, Tangail-1902, BANGLADESH.

ABSTRACT

Interaction of 5-fluorouracil drug (5-FU) on the pristine BN (BNNS), Al-doped BN (BN(Al)NS) and Ga-doped BN (BN(Ga)NS) nanosheets in water media was investigated. The calculated adsorption energies are about -0.48, -0.82 and -0.93 eV for 5-FU/BNNS, 5-FU/BN(Al)NS and 5-FU/BN(Ga)NS complexes respectively. The adsorption energies are greatly enhanced about 70.83% and 93.75% after doping Al and Ga atom on BN nanosheets respectively. The energy gap and work function calculations indicated that the conductivity was increased drastically after adsorption of drug molecule on the nanosheets. The energy gap decreases about 20.63%, 21.46% and 21.66% for 5-FU/BNNS, 5-FU/BN(Al)NS and 5-FU/BN(Ga)NS complexes respectively. The global indices demonstrated that the reactivity was increased during the adsorption process. Therefore, the 5-FU drug on BN(Al)NS and BN(Ga)NS can be extended as a drug delivery system.

Keywords : DFT, 5-FU, Drug delivery, BNNS, BN(Al)NS, BN(Ga)NS.