Theoretical analysis of the structural and electronic properties of the interaction of boron nitride diamantane nanocrystal with the drug hydroxyurea as an anticancer drug

A Unique Hybridization Route to Access Hydrazylnaphthalimidols as Novel Structural Scaffolds of Multitargeting Broad-Spectrum Antifungal Candidates

“…The energy gap (Δ E ) of HOMO and LUMO helps to describe the chemical reactivity of the molecule. A smaller energy gap between these orbitals indicates a more facile transition and higher molecular reactivity, which is conducive to the interaction with the target. − The Frontier molecular orbitals for the compounds are graphically depicted in Table . The diagrams clearly illustrate the distribution of charge throughout the molecular system.…”

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

“…In addition, in order to more accurately evaluate the release mechanism of 5Fu, the desorption time (s) for the separation of the 5Fu drug from MB11N12 nanocages was calculated using eqn (10). 87 where ν is a factor of 1012 Hz, KB is the Boltzmann constant, and T is the ambient temperature.…”

“…In addition, in order to more accurately evaluate the release mechanism of 5Fu, the desorption time (s) for the separation of the 5Fu drug from MB11N12 nanocages was calculated using eqn (10). 87 t / n À1 exp Table 6 The AIM topology analysis related parameters of the MB11N12-5Fu complexes, such as the total electron energy density r(BCP), the Laplacian of electron energy density , 2 r(BCP), the energy density H(BCP), the potential energy density V(BCP), etc. where n is a factor of 1012 Hz, KB is the Boltzmann constant, and T is the ambient temperature.…”

Theoretical study on the adsorption of sulforaphane on B12N12-related nanocages based on density functional theory

“…Although in nanomaterial drug delivery systems, drug molecules must be stably attached to the carrier material in order to deliver drugs effectively. 62 However, the adsorption should not be too strong or weak. Too strong adsorption makes it difficult to release the drug from the carrier; too weak adsorption makes the drug easy to fall off during transportation and cannot effectively reach the target cell.…”