Interaction of Anagrelide drug molecule on pristine and doped boron nitride nanocages: a DFT, RDG, PCM and QTAIM investigation

Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D Ca12O12 Nanostructured Material

“…68 Also, QTAIM depends fully on the electron density or charge distribution present in the chemical bond interaction in the sense that a decrease in in the electron density corresponds to a closed-shell interaction, while an increase in electron density is in relation to a covalent (shared) interaction. 69 Herein, Bader’s topological analysis 70 was utilized for characterization of the nature and strength of chemical bond interaction and electron density distribution between the sensed gases and the Ca 12 O 12 nanocage at the DFT/B3LYP-GD3(BJ)/6-311+G(d,p) level of theory using the Multiwfn software package. The B3LYP-GD3(BJ) hybrid exchange–correlation functional with D3 version of Grimme’s dispersion correction incorporated with Becke–Johnson damping correction was employed for the characterization of these interactions due to the fact that it can accurately predict weak interactions.…”

Investigating the drug carrying ability of Al and Ga doped B12N12 nanocages for 5-fluorouracil based on DFT

“…It is worth noting that the data in Table 1 show that our calculation results are almost consistent with those reported in ref. 69–74…”

“…It is worth noting that the data in Table 1 show that our calculation results are almost consistent with those reported in ref. [69][70][71][72][73][74] The ESP and FMO analyses can qualitatively and quantitatively characterize electrophilic and nucleophilic reaction regions in 5F and MB11N12 nanocages. The ESP analysis is mainly to show the value of the electrostatic potential on the surface of drugs in different colors, and the more positive (negative) the electrostatic potential, the more likely the nucleophilic (electrophilic) reaction will occur.…”

Trivalent and pentavalent atoms doped boron nitride nanosheets as Favipiravir drug carriers for the treatment of COVID-19 using computational approaches

“…Nanomaterials have been potential candidates for drug delivery purposes to target invaded cells and also control the drug release rate [10] . Different types of nanomaterials including zero-dimensional (0D) nanoclusters, one-dimensional (1D) nanotubes and two-dimensional (2D) nanosheets are used in drug delivery applications [11] , [12] , [13] , [14] . Among these nanomaterials, 2D nanosheets have been promising because of their high surface-to-volume ratio, tunable functionalities, high thermal stability and high solubility in biological fluids [15] , [16] .…”