Abstract
BackgroundMany reports have also shown that the silver nanoparticles can effectively increase the anticancer drug activity and intensely enhance the drug curative effect. The adsorption of 6MP on nanomaterials has received a lot of attentions because of the drug coordination to its chemotherapeutic activity. The geometrical structures, chemical bonds, molecular orbital properties as well as density of states for the configurations were analyzed to deeply understand the interactions between the 6MP and Ag8 clusters for high effect anticancer drug production.ResultsIn this work, the density functional theory B3LYP has been used to investigate the structures and properties of the configurations between 6-mercaptopurine (6MP) and Ag8 clusters using 6-311++G** level as well as an effective pseudo potential LANL2DZ. The geometries of ten configurations were optimized with full freedom. The geometrical structures, chemical bonds, molecular orbital properties as well as density of states for partial configurations were analyzed based on the density functional calculations. Polarizable continuum solvent model (PCM) in self-consistent reaction field (SCRF) were used for the aqueous calculations. The influences of temperature and pressure on the stability of the predominant configurations in the gas phase were further considered using standard statistical thermodynamic methods from 50 to 500 K and at 1 bar or 100 bar.ConclusionThe result shows that there are ten stable configurations in the gas phase and there is a strong chemical bond between a Ag and S atom in the most stable configuration. The analysis of density of states also shows that the Ag–S chemical bond in the most stable configuration has been formed. Moreover, the results show that the temperature and the pressure will significantly influence the stability of the configurations in the gas phase. Additionally, when the solvent effect was considered, we found that there are only seven stable configurations and the solvent have different effect on various configurations.
Highlights
Nanotechnology is swiftly distensible in many fields including synthesis, catalysts, separation, chemiluminescence and sensing [1, 2]
The geometries of all the configurations were optimized with Densityfunctional theory (DFT)-B3LYP method combined with 6-311++G** basis set for non-metal atoms (C, H, N, S) and an effective pseudo potential basis set LANL2DZ only for Ag atoms
Six stable configurations of 6MP-7 adsorbed onto the AÂ g8 clusters surface were shown in Fig. 2, which are named as C1, C2, C3, C4, C5 and C6
Summary
Nanotechnology is swiftly distensible in many fields including synthesis, catalysts, separation, chemiluminescence and sensing [1, 2]. Because of their unique physical and chemical properties such as large surface area, Ren et al BMC Chemistry (2019) 13:55 drug curative effect [5,6,7,8,9]. The geometrical structures, chemical bonds, molecular orbital properties as well as density of states for the configurations were analyzed to deeply understand the interactions between the 6MP and ÂAg8 clusters for high effect anticancer drug production
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