Theoretical investigation of thioguanine isomers anticancer drug adsorption treatment on B₁₂N₁₂ nanocage

Abstract

Density functional theory (DFT) method used to investigate the interaction of thioguanine isomers with B12N12 nanocage in several media to earn electronics properties. To achieve this purpose, adsorption of thioguanine isomers on the exterior surface of B12N12 investigated in the gas phase and water media. Optical structures, electronic properties, and natural bond orbitals (NBO) analysis display that the adsorption of thioguanine on B12N12 nanocage is a strong chemisorption in the gas phase as well as water media. Besides, the electronic conductance of nanocage is significantly altered once the thioguanine isomers molecules are adsorbed. Thus, the energy gap between HOMO and LUMO orbitals is reduced which could be applied as a chemical signal to confirm chemical adsorption. Moreover, the relative dipole moments calculated for obtained configurations suggest that these structures could be solubilized or dispersed in polar mediums like water. Based on results, B12N12 nanocage could be a potential carrier for delivering thioguanine isomers in nanomedicine applications.

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

“…One of the most prominent fields of application of the FLNs is their use as drug sensors, as well as carriers for drug delivery. In that regard, the adsorption of anti-cancer drugs, including thioguanine isomers [11], melphalan [17], Zolinza drug [10], 5-fluorouracil [18], exemestane [19] and Celecoxib [20] at the external surface of FLNs has been reported. The aforementioned works have highlighted the potential of FLNs as a medium for anti-cancer drug delivery.…”

Ability ofB12N12fullerene like nano‐cage for sensing and improving the antioxidant activity of juglone and its derivative: Density functional theory investigation

“…This mechanism is known as the sequential electron-transfer proton transfer. Another two steps reaction in which the first one remains the most important is represented by Equations ( 5) and (6). Here, a proton is first lost by the antioxidant, producing an anion that further loses an electron in the second step.…”

“…In relation to the domain of drug delivery, density functional theory (DFT) based theoretical studies have quite been used to substantiate the fact that pure and doped B 12 N 12 fullerene like material can be applied as potential carrier for delivering thioguanine isomers anticancer drug [6],…”

The recent advancement of low-dimensional nanostructured materials for drug delivery and drug sensing application: A brief review

“…[ [358] , [359] , [360] ]. To reduce these adverse effects on the human body, M. Noormohammadbeigi et al investigated pristine B 12 N 12 nanocage to work as a potential nano-drug delivery vehicle for TG delivery [ 361 ]. Considering non-covalent calculations, they chose M06-2X functional along with widely used 6-31G (d,p) basis set and DFT theory as the M06-2X functional have a higher percentage of Hartree-Fock exchange (54%).…”

“…on biomolecule sensing, drug sensing, and drug delivery. Adsorbate Adsorbent Adsorption energy, E ads in kcal/mol Remarks References Thioguanine B 12 N 12 nanocage −38.85 Potential candidate for Thioguanine drug delivery [ 361 ] Ifosfamide B 12 N 6 C 6 −42.89 Potential candidate for Ifosfamide drug delivery [ 364 ] B 6 N 6 C 12 −45.89 Cisplatin B 12 N 12 nanocage −14.9 Potential candidate for Cisplatin detection [ 365 ] α-Cyano-4-hydroxycinnamic acid B 12 N 12 nanocage −23.7 Potential candidate for α-cyano-4-hydroxycinnamic acid detection [ 366 ] Celecoxib B 12 N 12 nanocage −30.21 Potential candidate for Celecoxib detection [ 367 ] Metformin B 12 N 12 nanocage −37.35 Potential candidate for Metformin detection [ 371 ] GeB 11 N 12 nanocage −37.13 B 16 N 16 nanocage −36.44 Thymine Al doped BN −60.63 Potential candidate for Thymine adsorption [ 306 ] 5-Fluorouracil BNNS −19.59 Potential candidate for 5-fluorouracil and 6-mercapto purine drugs delivery and 6-thioguanine detection [ 99 ] 6-Mercaptopurine …”