DFT investigation on the application of pure and doped X₁₂N₁₂(X = B and Al) fullerene-like nano-cages toward the adsorption of temozolomide

Abstract

The sensitivity of pure and doped X 12 N 12 (X = B and Al) fullerene-like nano-cages (FLNs) toward the anti-cancer drug temozolomide (TMZ) is probed herein at DFT/M06-2X-D3/6-311G(d,p) theoretical level in both gas phase and water. A noticeable affinity of the FLNs toward TMZ was observed along with the negative gas-phase adsorption energies −1.37 and −2.09 eV for the most stable configurations of pure B 12 N 12 and Al 12 N 12 pristines, respectively. Considerable charge transfer from TMZ to the FLNs was also revealed via NBO analysis and the Hirshfeld atomic charges, making the dipole moment vector of the molecular complexes to be oriented from the nano-cages to the TMZ moiety. Furthermore, a percentage decrease in the HOMO-LUMO energy gap (Δ E g ) of 38.09 and 17.72% was obtained for the B 12 N 12 and Al 12 N 12 nano-cages, respectively. The percentage change in Δ E g was found to be reduced upon doping and solvation of the FLNs. Finally, a recovery time in vacuum ultraviolet light of 1.06 s is found for the complex with pure B 12 N 12 , which in addition to the above-mentioned parameters make this boron nitride cage the best sensor for TMZ, among the FLNs considered in the present work.

Modelling of Tungsten (C59W), Osmium (C59Os), and Platinum (C59Pt) Doped Fullerenes for Drug Delivery of Biguanides (BNG) and Metformin (MET): DFT Perspective

“…Consequently, various coordination for the adsorption of the drug on the doped surfaces has been studied as well and the actively studied coordination and their adsorption energies have been demonstrated in Table 2 and Figure 4. Perfect observation from the obtained data shows that the adsorption energies of the studied complexes are all negative which substantially correlates to the adsorption energies reported in several literatures [52–55] . This significantly reflect strong interaction between the doped surfaces (C 59 Os, C 59 Pt, C 59 W) with the drug molecules.…”

“…Perfect observation from the obtained data shows that the adsorption energies of the studied complexes are all negative which substantially correlates to the adsorption energies reported in ChemistrySelect several literatures. [52][53][54][55] This significantly reflect strong interaction between the doped surfaces (…”

Density functional theory computation of the intermolecular interactions of Al2@C24and Al2@Mg12O12semiconducting quantum dots conjugated with the glycine tripeptide

“…The M062X function is a reliable method since it considers the dispersion long range interactions; it is therefore applied for studying the noncovalent interactions of various nanocagespharma interfaces. [54][55][56][57][58][59][60] In order to ascertain whether the structures are the optimized ones, frequency computations were performed to probe the nature of the stationary points of the structures.…”

Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C23X)

“…Sc‐doped C 24 emerged as the best sensor for detecting Nitrobenzene [30] . Similarly, Fateme et al studied the “Effects of B and N doping/codoping on the adsorption behavior of C 60 fullerene towards aspirin and reported that the energy formation of C 59 B, C 59 N and C 59 BN yielded negative values which is an indication of chemical adsorptions, their results showed that C 59 B and C 58 BN could be a promising delivery vehicle for aspirin [31] . In a work on “DFT investigation on the application of pure and doped X 12 N 12 (X=B and Al) fullerene‐like nano‐cages toward the adsorption of temozolomide”, Brice Laure and team reported the affinity of fullerene‐like nano‐cages surfaces towards the temozolomide with the adsorption energies of −1.37 and −2.09 eV corresponding to the most stable configurations of pure B 12 N 12 and Al 12 N 12 pristine, respectively [32] .…”