Interaction Different Anticancer Drugs with Nano Particle Au: A Theoretical Study

As a novel strategy, nanotechnology-based cancer treatment approaches potentially provide localized, targeted therapies that aim to enhance efficacy, reduce side effects and improve patient quality of life[1]. In this work, interaction with different anticancer drugs such as hydroxyurea, thioguanine and busulfan have been investigated with gold nanoparticles (AuNPs), theoretically. Allcalculations were performed in the framework density functional theory using the all electron full-potential code FHI-aims[2]. The equilibrium bond length, binding energy of the Au@drug complex were calculated with PBE approximations. Primary optimizations were performedby “light” basis set for AuNPs, drugs and Au@drug complex. Then these results were used as input for optimizing by turning on the scalar relativistic effects with “tight” basis set. The drugs have been inserted from different places with AuNPs and the best site of interaction was reported in this paper. The calculations show that the thioguanine drug has a better interaction with the AuNP from the sulfur atom. Also, the results show that affinity of AuNP with the drug orders as thioguanine hydroxyurea busulfan.The results have been obtained from PBE calculation, are shown in Table 1.