2021
DOI: 10.1007/s00894-021-04930-x
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First-principles studies on two-dimensional B3O3 adsorbent as a potential drug delivery platform for TEPA anticancer drug

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Cited by 27 publications
(9 citation statements)
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“…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.…”
Section: Resultsmentioning
confidence: 99%
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“…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.…”
Section: Resultsmentioning
confidence: 99%
“…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.…”
mentioning
confidence: 99%
“…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).…”
Section: Methodsmentioning
confidence: 99%
“…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.…”
Section: Introductionmentioning
confidence: 99%
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