Adsorption behavior of cisplatin anticancer drug on the pristine, Al- and Ga-doped BN nanosheets: A comparative DFT study

Surface adsorption of nitrosourea on pristine and doped (Al, Ga and In) boron nitride nanosheets as anticancer drug carriers: the DFT and COSMO insights

“…The ESP maps represent the positive and negative regions of the drug where yellow color indicates the negative charge zone and blue color indicates the positive charge zone. 41 In Fig. 1(d) , the ESP map of the NU drug indicates that the positive charge accumulates around C, N and H atoms while the negative charge accumulates around the O atom.…”

“…In our previous study, we had discussed the geometric properties of the nanosheets which had been used as drug vehicles for cisplatin anticancer drug. 41 The BNNS consists of 16 hexagonal rings with 9 (B–N) bonds, 9 (N–H) bonds, and 63 (B–N) bonds. Our calculated bond distances of B–H and N–H are 1.199 Å and 1.015 Å respectively but B–N bond distances are in the range of 1.427–1.463 Å, in close agreement with previous experimental reports.…”

“…Before adsorption on the nanosheets, the net charge transfer on the drug molecule is zero but after adsorption on the nanosheets, it losses or gains some amount of charge. 41 The positive and negative values of net charges on the drug indicate the losses and gains of charge from the nanosheets. The obtained results indicate that a small amount of charge is transferred about 0.033e, −0.048e and 0.076e between the NU drug and BNNS for S1, S2 and S3 complexes respectively.…”

“… 40 Very recently our research group had tried to find the adsorption properties of cisplatin (CP) drug on the pristine BN and doped (Al and Ga) BN nanosheets in gas and water media applying the DFT method. 41 We found that Al and Ga doped BN nanosheets show high sensitivity and reactivity compared to pristine BN nanosheets towards the cisplatin drug.…”

Theoretical study of gallium nitride nanocage as a carrier for Cisplatin anticancer drug

“…The electronic properties such as the HOMO-LUMO energy gaps decrease significantly by 48.28% and 47.95% in the gas phase and 42.27% and 38.41% in the aqueous medium after CP adsorption on Al-BN and Ga-BN, respectively. Quantum molecular descriptors predict that Al-BN and Ga-BN exhibit high sensitivity and reactivity of the PBN Nano sheet [6]. Also, M Cuevas-Flores et al investigated the physical adsorption of cisplatin (CP) on graphene oxide (GO) and the reduction of graphene oxide (rGO) at the level of DFT theory by exploiting appropriate molecular models representing the most likely adsorption regions in GO and rGO nanostructures.…”