شماره ركورد كنفرانس :
3835
عنوان مقاله :
A computational study of amino acids interaction with Flutamide anticancer drug molecule: a density functional approach
پديدآورندگان :
Kamel Maedeh Department of Chemistry, Faculty of Physical Chemistry, University of Payame Noor, Mashhad, Iran. , Mohammadifard Kamal Department of Chemistry, Faculty of Physical Chemistry, University of Payame Noor, Mashhad, Iran.
كليدواژه :
Amino acid , Flutamide anticancer drug molecule , Density functional theory
عنوان كنفرانس :
اولين كنفرانس بين المللي مديريت، نوآوري و توليد ملي
چكيده فارسي :
In the present study, The interaction between Flutamide anticancer drug molecule and of three kinds of amino acids namely, valine, alanine and glycine have been investigated. The calculations are conducted by means of density functional theory at the B3LYP/6-31G** level for geometry optimization of complexes and monomers and also evaluation of the intermolecular interaction energies. The nature of intermolecular bond has been investigated by means of the Bader theory of atoms in molecules and natural bond orbital analysis. The calculated highest occupied and lowest unoccupied molecular orbital energies show that charge transfer occurs within the studied complexes. The results obtained from molecular orbital interactions play an important role toward characterization of the chemical reactivity and kinetic stability of the studied systems
