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Background  Many 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 Ag 8  clusters for high effect anticancer drug production.    Results  In this work, the density functional theory B3LYP has been used to investigate the structures and properties of the configurations between 6-mercaptopurine (6MP) and Ag 8  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.    Conclusion  The 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.Electronic supplementary material  The online version of this article (10.1186/s13065-019-0573-z) contains supplementary material, which is available to authorized users.

A new insight of structures, bonding and electronic properties for 6-mercaptopurine and Ag8 clusters configurations: a theoretical perspective