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The treatment of cancer has always been a challenging problem in the medical community. In this paper, based on density functional theory (DFT), B12N12 nanocage was studied as delivery carriers of sulforaphane (SF) anticancer drug, and the adsorption properties, electronic properties and topological analysis of complexes were calculated. The adsorption energy, solvation energy, electronic and topological properties were calculated by used M06-2X/6-311+G(2d,p), M05-2X/6-31G(p) and B3LYP/6-311G(d,p) theoretical levels, respectively. In addition, the effects of doping and packaging of alkaline earth metal (Be, Mg, Ca) on the related properties were also studied. Doping and packaging metal can improve the transfer characteristics of nanocages by changing the polarity of systems. All calculation results were performed in Gaussian 09 software. The frontier molecular orbital (FMO) and natural bond orbital (NBO) analysis showed that nanocages acting as charge acceptors and drugs as charge donors during the adsorption process. The atoms-in-molecules (AIM) and interaction region indicator (IRI) analysis showed that there were strong polar covalent bonds between drug and nanocages, which enabled drug to be stably adsorbed on nanocages. The solvation effect results showed that acidic conditions were more conducive to drug transport and release. Compared with the original and encapsulated systems, the doping system has better adsorption properties and solvation effect. Moreover, the charge transfer between drug and nanocages in doping system was more frequent and the interaction was stronger. Therefore, our results indicated that the doping nanocages MB11N12 (M = Be, Mg and Ca) were more suitable as the drug carrier system for SF anticancer drug. [ABSTRACT FROM AUTHOR]

In order to improve the therapeutic efficacy and enhance targeted delivery of the 5-fluorouracil (5Fu) anticancer drug, a kind of potential carrier MB11N12 (M = B, Al, Ga) nanocage was designed. Density functional theory was used to evaluate the adsorption potential of raw and Al and Ca doped nanocages for the 5Fu anticancer drug. Studies on adsorption energy, dipole moment and quantum molecular descriptors show that doping can improve the drug loading capacity of nanocages. The density of states (DOS) and natural bonding orbital (NBO) studies have shown that a charge flows from nanocages to drugs, with drugs acting as charge acceptors and nanocages acting as charge donors. The interaction between drugs and nanocages was further studied using atoms in molecule (AIM) and interaction region indicator (IRI) analyses. The results showed that the drugs were mainly adsorbed on nanocages by hydrogen bonds, and this weak interaction enabled the effective release of the drugs from nanocages. In addition, doping makes the interactions between drugs and nanocages stronger and the adsorption performance better. These results indicate that B12N12 nanocages doped with Al and Ga can be used as potential carriers for the 5Fu anticancer drug. In conclusion, the results of this study can provide new ideas for the development of B12N12 nanocages as carriers for the 5Fu anticancer drug, and suggest researchers to consider these new systems for the development of carrier materials. [ABSTRACT FROM AUTHOR]

Cesium lead halide perovskites are regarded as effective candidates for light-absorbing materials in solar cells, which have shown excellent performances in experiments such as promising power conversion efficiency. In this article, we analyze the electronic and optical properties of the orthorhombic CsPbBr3 and CsPbI3 with Cmcm space group based on the first-principles calculations, which are rarely studied experimentally and theoretically. In addition, we also analyze the properties of the cubic and orthorhombic CsPbBr3 and CsPbI3 with Pm3¯m and Pnma space groups for comparison, respectively. The optimized lattice constants of all phases of CsPbBr3 and CsPbI3 are in good agreement with the available experimental results. The calculated bandgap values of the cubic CsPbBr3 and CsPbI3, and the orthorhombic (Pnma) CsPbBr3 are in good agreement with the experimental data. The results show that the orthorhombic (Cmcm) CsPbBr3 and CsPbI3 are direct bandgap semiconductors with bandgap values of 2.358 eV and 2.062 eV, respectively, which are close to the bandgap values of their orthorhombic (Pnma) counterparts. In addition, the optical properties in the photon energy range of 0–4 eV indicate that the potential of the orthorhombic (Cmcm) CsPbBr3 and CsPbI3 as light-absorbing materials is close to that of the orthorhombic (Pnma) CsPbBr3 and CsPbI3, respectively. [ABSTRACT FROM AUTHOR]