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 thiswork, interaction with different anticancer drugs such as hydroxyurea, thioguanine and busulfan have beeninvestigated with gold nanoparticles (AuNPs), theoretically. Allcalculations were performed in the frameworkdensity 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 optimizationswere performedby light basis set for AuNPs, drugs and Au@drug complex. Then these results were used asinput for optimizing by turning on the scalar relativistic effects with tight basis set. The drugs have beeninserted from different places with AuNPs and the best site of interaction was reported in this paper. Thecalculations 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 resultshave been obtained from PBE calculation, are shown in Table 1.

کلیدواژه ها:

Gold Nanoparticles ، Thioguanine ، Hydroxyurea ، Busulfan