A density functional theory study on favipiravir drug interaction with BN-doped C60 heterofullerene

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

“…In our investigation, pristine boron nitride nanosheet (BNNS) and trivalent (Al, Ga and In) and pentavalent (P, As and Sb) atoms doped BNNS have been taken into consideration as drug carrier for FPV drug molecule [10] , [51] , [52] . A 12x18 Å dimensions of BNNS has been chosen with 16 hexagons where hydrogen atoms are used as terminal atom due to stability purpose.…”

“…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] . Chemically, Boron nitride (BN) nanosheets have more stability than graphene [17] .…”

Exploring the adsorption ability with sensitivity and reactivity of C12–B6N6, C12–Al6N6, and B6N6–Al6N6 heteronanocages towards the cisplatin drug: a DFT, AIM, and COSMO analysis

“…23–25 Muz et al studied C 30 B 15 N 15 heteronanocages as a drug carrier for flavipiravir and Hazrati et al investigated the same heteronanocages as isoniazid drug vehicles by DFT. 24,26 C 12 –B 6 N 6 and C 12 –Al 6 N 6 heteronanocages have been studied by X. F. Fan et al and Paul et al by theoretical studies and confirmed to be energetically stable. 25,27…”

Ab Initio Insight into the Interaction of Metal-Decorated Fluorinated Carbon Fullerenes with Anti-COVID Drugs

“…This type of doping is very common for drug delivery applications since the embedded atom becomes the reaction centre to which the drugs can attach. In particular, fullerenes doped with various elements, including silicon [18], germanium, boron and nitrogen [19], metals [20,21] and other elements [22][23][24], were considered for drug delivery. External doping implies the formation of the chemical bond between the carbon atom and the doping functional group.…”

“…Recent studies also suggest the high therapeutic efficiency of chloroquine [33,34]. Note that the adsorption of both drugs on pristine and doped fullerenes was intensively investigated [19,21,35,36], but the effect of fullerene fluorination was not considered so far. Here we applied the electron density functional theory to clarify the structural and spectroscopic features of fluorinated fullerenes decorated with previously selected metal ions (Cr, Fe, Ni) and investigate their interaction with two mentioned drugs.…”