شماره ركورد كنفرانس :
4380
عنوان مقاله :
DFT study on the interaction of B24N24
nanocage with picoplatin as a anticancer drug
پديدآورندگان :
Z. Tavangar
Department of Physical Chemistry, Faculty of Chemistry, University of Kashan, Kashan I. R. Iran;
, P. Nekouhesh Pegah-Nekouhesh@yahoo.com
Department of Physical Chemistry, Faculty of Chemistry, University of Kashan, Kashan I. R. Iran;
كليدواژه :
B24N24 nanocage , Picoplatin , density functional theory , interaction , drug delivery
عنوان كنفرانس :
دومين كنفرانس جبر محاسباتي، نظريه محاسباتي اعداد و كاربردها
چكيده فارسي :
Density functional theory (DFT) was applied to investigate the interaction between BN fullerenes
(as a drug delivery) and picoplatin. Electrostatic surface potential calculations were carried out
and found that the Pt atom, CH3 group and Cls atoms of picoplatin and B atoms of B24N24 are
the active sites for interactions. All of the structures were optimized and the adsorption energies
calculated at B3LYP level of theory and 6/311+G(d) basis set. Also thermodynamic properties of
these interactions were studied via vibrational frequencies at the same level of theory. The result
show that the best interactions occur when Cl atom of picoplatin is closed to B atoms through
the hexagonal rings in fullerene. Also for all interactions muliken charge showed charge transfer
from picoplatin to BN nanocage
