پديدآورندگان :
Farmanzadeh Davoud Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran , Mehdinia Khadijeh khadije2761371@gmail.com Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran; , Abdollahi Tahereh Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran
كليدواژه :
ZSM , 5 zeolite , DFT study , thioguanine anticancer drug
چكيده فارسي :
In this study, the adsorption of thioguanine anticancer drug on the ZSM-5 zeolite and Al-substituted ZSM-5 and alkali metal-exchanged zeolite was investigated using 10 T cluster at B97D/6-31+G(d) level of theory. The results show that the stability of zeolite is predicted to be ZSM-5 with fixed terminating hydrogensgt; ZSM-5 with free terminating hydrogens. Interaction of the anticancer drug with Al-substituted (Al/H-ZSM-5) and alkali metal-exchanged Al/M-ZSM-5 (M=Na) zeolite were examined using density functional calculations.The effect of metal-exchanged zeolite on the interaction strength of thioguanine drug shows that when Si is replaced by Al atom,the adsorption energies is increased..The adsorption energies of the drug on metal-exchanged zeolite were decreased when the cations were changed from H+ to Na+ in agreement with the lower acidity of the Na+ ion compared to the H+.
