Sensing the cathinone drug concentration in the human body by using zinc oxide nanostructures: a DFT study

Size-dependent adsorption performance of ZnO nanoclusters for drug delivery applications

“…Our DFT calculations reveal that the E g of (ZnO) 12 , (ZnO) 15 , (ZnO) 18 , (ZnO) 20 , (ZnO) 22 , and (ZnO) 24 NCs is found to be 4.14, 3.93, 3.91, 3.94, 3.64, and 3.88 eV, respectively (Table 1). Compared to studies available in the literature, the E g of (ZnO) 12 was predicted as 4.04 eV [21] wide, i.e., about 0.10 eV smaller than the calculated E g value in the considered ZnO NC in this study. To the best of our knowledge, the other structures (for n = 15, 18, 20, 22, and 24) studied in the literature are cage structures [42,43], but they are not symmetric as in our study, so these structures did not compare with our structures, just cited in References [21] and [42].…”

“…Also, ZnO NPs can display inherent anticancer and antimicrobial activities which make them more excellent than other commonly used drug carriers, such as lipid and polymeric NPs [15]. Several reports address the interaction and adsorption behavior of ZnO NPs and nanoclusters (NCs) with different systems [16][17][18][19][20][21]. The interactions of Zn 12 O 12 NC with 6-thioguanine anticancer drug show that Zn 12 O 12 NC can have the potential as drug delivery carriers [22].…”

Stability and potential degradation of the α′,β′-epoxyketone pharmacophore on ZnO nanocarriers: insights from reactive molecular dynamics and density functional theory calculations

“…This agrees with previous literature in which drug/ZnO interactions were mainly established via the coordination of carbonyl oxygens to surface zinc atoms. [47][48][49] No reactivity was observed between all the fragments and the non-polar surfaces or the polar (0001)Oterminated surface. In this case, the adsorption energies were mainly between À0.9 and À4.1 kcal mol À1 , where the weaker interaction corresponds to structures in which an oxygen atom pointed toward the surface, creating a repulsive effect with the exposed surface O.…”

Sensing and conversion of carbon dioxide to methanol using Ag-decorated zinc oxide nanocatalyst

“…33 Pristine nanoclusters exhibit poor interaction with various gas molecules and are thus ineffective sensors. 34 To address these limitations, a few techniques, such as defect generation in the nanomaterial framework, impurity atom doping, surface modification, and decoration, have been developed. 35,36 Decorating pristine nanocages with transition metals significantly reduces their resistance and improves their sensing, catalytic, electronic, and optical properties.…”

“…33 Pristine nanoclusters exhibit poor interaction with various gas molecules and are thus ineffective sensors. 34 To address these limitations, a few techniques, such as defect generation in the nanomaterial framework, impurity atom doping, surface modification, and decoration, have been developed. 35,36…”