Application of zinc oxide nanosheet in various anticancer drugs delivery: Quantum chemical study

Designing Zr12O12 nanocage for the delivery of anticancer drugs: a theoretical study

“…The charge transfer between drug (A) and Zr 12 O 12 (B) is studied by calculating the electrophilicity-based charge transfer (ECT) [37], which is calculated as, ECT = (∆N max ) A − (∆N max ) B (9) where ∆N max = −µ/η (µ and η are the chemical potential and chemical hardness). Based on this definition, ECT < 0 indicates drug is the electron donor, while drug is the electron acceptor when ECT > 0 in these drug@Zr 12 O 12 complexes.…”

“…From figure 2(a), is can be seen clearly that the DOS of HOMO and LUMO orbitals of Zr 12 O 12 is mainly derived from the Zr atoms instead of oxygen atoms. From figure 2(b), it is found that the total DOS (TDOS) of HOMO and LUMO orbitals of Zr 12 O 12 is mainly derived from the d-atomic orbitals of Zr atoms, whereas the TDOS It is reported that there are three isomeric structures for the MP and TG drugs, respectively [9][10][11][12][13][14][15]. Herein, the lowest energy isomers of MP and TG drugs have been selected for this study (see figure S3).…”

“…Nanomaterials have unusual physicochemical properties, such as high structural stability, appropriate hydrophilichydrophobic balance, rapid diffusion ability large specific surface area, and low toxicity [4], which endow them with great potential in the field of drug delivery [5]. In recent years, various nanomaterials, such as boron nitride nanotube (BNNT) [6], graphene nanosheet [7], gold clusters [8], zinc oxide nanosheet [9], phosphorene [10], and graphyne [11] have been proposed for the delivery of TG, 5-Fu, and MP anticancer drugs. Amongst, different nanocages have attracted great attention from pharmacists owing to their high loading capability, fewer side effects, and high efficiency to pass the cell membrane [12][13][14][15].…”

DFT study of Ti3C2 MXene nanosheets as a drug delivery system for 5-fluorouracil

“…We compared our results with literature (Table 6), and our calculated E ad were higher than the adsorption of the FU drug on some nanosheets, such as SiG, BN, InN, AlN, ZnO, SWCNTs and also BNNT. 50,[55][56][57][58][59][60] In these nanosheets and nanotubes, it is necessary to increase the adsorption energy using some process such as doping because the E ad is low. On the other hand, our results were lower than those from the Diketo adsorption on GaN.…”