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 :
Chlorambucil anticancer drug , Density functional theory , zsm , 5 zeolite
چكيده فارسي :
In this work, the interaction of chlorambucil anticancer drug with zsm-5 zeolite is studied using density functional theory. Quantum mechanical studies can be used to accurately understand the interactions between zeolites and molecules of pharmaceutical application. Our quantum calculations were carried out at B97-D/6-31+G(d) level of theory by using Gaussian 09 package. Our results showed that, chlorambucil anticancer drug can be adsorbed chemically (enthalpy changes is higher than -40 kJ/mol)
