First-principles studies on two-dimensional B3O3 adsorbent as a potential drug delivery platform for TEPA anticancer drug

Pristine and alkali and alkaline earth metals encapsulated B36N36 nanoclusters as prospective delivery agents and detectors for 5‐fluorouracil anticancer drug

“…Owing to the excessive lactic production, a cancer cell has generally more acidic than normal cells (pH < 6). [ 83,84 ] Thus, it is necessary to evaluate the effect of the protons on the stability of the considered complexes. The most suitable positions for protonation of the FU molecule are obviously the O atoms, which are rich in electrons.…”

“…Among their various application, drug delivery systems using nanocarriers has provided the most promising approach. [6][7][8][9][10][11][12][13] For instance, Tayebee and coworkers studied various nanostructures as carriers for different anticancer drugs both experimentally and theoretically alike. [14][15][16][17][18][19][20][21][22] Boron nitride nanostructures are wide-band gap semiconductors with distinctive physico-chemical properties.…”

Two-dimensionalcovalent triazine frameworks as superior nanocarriers for the delivery of thioguanine anti-cancer drugs: a periodic DFT study

“…Previous studies with these computational levels have shown that this computational level is very suitable and reliable for research in drug delivery. 25,26,30,31,94,95 The atomic structures were relaxed with a Fermi smearing of 0.005 Eh (1 Eh = 27.2114 eV).…”

“…Thus far, several nanostructures have been studied and introduced for DD and DR purposes: the graphdiyne for sorafenib and regorafenib drugs. 15 Graphene nanosheets, 16,17 BN sheets for 5-fluorouracil (FU), 6-mercaptopurine (MP) and 6-thioguanine (TG) drugs, 18 phosphorene, 19 porphyrin-like porous nanostructures for ibuprofen drugs, 20 BN and graphene nanoflakes, 21 boron nitride nanotubes, nanosheets, and nanoclusters for MP drugs, 22 doped graphene nanocarriers with Al, Si, and B for anti-cancer adrucil, 23 pure graphene nanosheets, Pt-and Au-doped graphene sheets, BC 2 N sheets for the b-lapachone anti-cancer drug, 24,25 BC 3 and C 2 N monolayers, all-boron fullerene B 40 , and pristine and doped (Al, Ga and In) boron nitride nanosheets for nitrosourea anti-cancer drugs, [26][27][28] metal oxide nanoclusters, 29 XC 3 (X = B and N) nanosheets for hydroxyurea (HU) anti-cancer drugs, 30 B 3 O 3 nanosheets for TEPA drug, 31 pristine and metal-doped GNS for (5-FU, 6-MP, GB, and CP) anti-cancer drugs, 32 AlN nanosheets, nanotubes and nanocages for benzoylethanamine drug, 33 pristine and BN-doped graphdiyne nanosheets for HU and FU drugs, 34 g-BC 6 N nanosheets for HU, 5-FU, carmustine (CMU), 6-MP, ifosfamide (IFO), and chloromethane (CM) drugs, 35 BC 3 nanosheets for 6-MP drugs, 36 and Pt-decorated AlN nanosheets for TG anti-cancer drugs. 37 In most of the studies in this field, it was observed that nanocarriers generally have desirable properties for DD by manipulating the structure.…”

“…37 In most of the studies in this field, it was observed that nanocarriers generally have desirable properties for DD by manipulating the structure. 23,24,[37][38][39][40][41][42][43] While we, like previous successful projects, 25,26,30,31 have decided to introduce a synthesized nanocarrier, without structural manipulation, which has the delivery and release properties of the TG anticancer drug and can be a viable alternative to the previously reported nanocarriers. Theoretical calculations substantially contribute to the delivery of various types of drugs on different systems.…”