Adsorption of alprazolam drug on the B12N12 and Al12N12 nano-cages for biological applications: A DFT study

N/O→B dative bonds supplemented by N–HN/HC hydrogen bonds make BN-cages an attractive candidate for DNA-nucleobase adsorption – an MP2 prediction

“…Previous studies reported almost no change (within 2.0 kcal mol À1 ) in the adsorption energy of B 12 N 12 nanocages towards other molecules in water. For example, the E ads values in gas-phase and water are almost the same for imidacloprid (B21.0 kcal mol À1 ), 42 aspirin 44 (B37.0 kcal mol À1 ) and alprazolam 76 (B34.0 kcal mol À1 ). However, about an 8.0 kcal mol À1 energy decrease in water is reported for chloromethane.…”

Unraveling the electronic influence and nature of covalent bonding of aryl and alkyl radicals on the B12N12 nanocage cluster

“…The B 12 N 12 fullerene (a 0D nanomaterial) is one of the most stable small III–V fullerenes known, with a structure made up of squares and hexagons and a network of boron nitrogen bonds that is more energetically important than those made up of pentagons and hexagons 1 , 7 , 8 . Due to its unusual chemical, physical and surface characteristics, B 12 N 12 fullerene has been explored in recent years for biomedical 9 , drug delivery 10 , 11 , detection 12 and biosensor applications 6 , 8 , 13 – 15 . On all of these various applications, surface modification is a critical step determining the use of material.…”

Density Functional Theory Study of Cu-Modified B12N12 Nanocage as a Chemical Sensor for Carbon Monoxide Gas

“…Other theoretical studies have indicated that the boron nitride nanocage (BN) n , with n = 12 (i.e., B 12 N 12 ), was the most stable structure. − However, it was in 2004 that Oku et al synthesized and isolated B 12 N 12 nanocage via the arc-melting method, showing that the B 12 N 12 nanocage has six tetragonal rings and eight hexagonal rings, consistent with previous theoretical research. − Moreover, significant efforts have been made to synthesize fullerene-like boron nitride. − Zhu et al reported the fabrication of BN nanocages on a large scale by using a homemade B–N–O precursor. Recently, many theoretical studies have been conducted on the interaction of the surfaces of nanocages with CO, − and other molecules, − revealing their potential for application as sensors.…”