Effect of metal atoms on the electronic properties of metal oxide nanoclusters for use in drug delivery applications: a density functional theory study

C36 and C35E (E=N and B) Fullerenes as Potential Nanovehicles for Neuroprotective Drugs: A Comparative DFT Study

“…This methodology has been proved reliable for similar reported studies. [74][75][76][77][78][79] In all cases, the absence of imaginary frequencies was identified to assure that structures found were local minima and for all the examined cases, the lowest spin multiplicity (singlet or doublet) is the most stable. The adsorption energy of anti-Parkinson's disease drugs on the C 36 and C 35 E (E = B and N) fullerenes has been computed using the next reaction scheme:…”

“…It has been proved that there are no quantitative differences by evaluating Δf from electron density and spin density. [78] Contrasting to Fukui functions, employing Δf, both electrophilic and nucleophilic attacks can be seen simultaneously in a qualitative manner. Additionally, HOMO-LUMO frontier orbital diagrams (isosurfaces of 0.02 a.u.)…”

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

“…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.…”

A Theoretical Framework of Zinc-Decorated Inorganic Mg12O12 Nanoclusters for Efficient COCl2 Adsorption: A Step Forward toward the Development of COCl2 Sensing Materials

“…In the valuable literature, different reports are present in which the Mg 12 O 12 nanocluster was efficiently utilized for different analyte adsorptions. Sulfur mustard (a chemical warfare), Tabun molecule, hydrogen molecule, alkali metal, 6-thioguanine (anticancer drug), hydroxyurea (anticancer drug), HCN, and CICN (poisonous gases) adsorption on the Mg 12 O 12 nanocluster was successfully studied in the literature. ,− These reports suggested that Mg 12 O 12 nanoclusters are effective nanoclusters for adsorption of gas and other analytes. Moreover, optical and magnetic properties of transition metal-encapsulated, Sc- and Al-doped Mg 12 O 12 nanoclusters are also studied in the literature, which suggested that Mg 12 O 12 is a good candidate for high nonlinear and electronic properties. − They studied Mg 12 O 12 and the various Al-doped Mg 12 O 12 nanoclusters by DFT and TD-DFT calculations with M06 and B97D functionals.…”