پديدآورندگان :
Kamel Maedeh Department of Chemistry, Faculty of Physical Chemistry, University of Payame Noor Mashhad, Iran, , Raissi Heidar Department of Chemistry, Faculty of Physical Chemistry, University of Birjand , Birjand, Iran, , Morsali Ali Department of Chemistry, Faculty of Physical Chemistry, Islamic Azad University, Mashhad, Iran,
چكيده فارسي :
In this paper, we have investigated the interaction of Flutamide anticancer drug with pyrimidine bases by DFT calculations at the M062-X/6-31G** level in the gas phase and water solution. The process of FLU drug adsorption on different situation of bases is exothermic and the optimized geometries are stable. The adsorption energy values of studied complexes in the gas phase are greater (more negative) than water solution. Atoms-In-Molecule analysis reveal the considered intermolecular interactions. The natural bond orbital calculations indicated that the drug molecule can be adsorbed on the pyrimidine bases with a charge transfer from the bases to drug molecule. Furthermore, The molecular orbital calculations are performed on studied systems. Morever, in this work the solvation energy and reactivity descriptors have been investigated.
