The Study of Salvation Effects on an Anticancer Drug; Dammarane sapogenins
محورهای موضوعی : Journal of Physical & Theoretical Chemistry
M. Hooshyari
1
(-)
F. Naderi
2
(-)
M. Yari
3
(-)
M. Khaleghian
4
(-)
M. Monajjem
5
(-)
کلید واژه: Danmarane sapogenins, Anti cancer, Self-consistent reaction field,
چکیده مقاله :
In this theoretical study, we focus on a kind of danunarane sapogenins. This molecule optimized in venoussolvent media such as heptao, carbontetrachloride, toluene. tetrahydrofurane, dichloroethane, ethanol, methanol,dimethylsulfoxide and water using the self-consistent reaction field model. This process depends on either thereaction potential function of the solvent or charge transfer operators that appear in solute-solvent interaction.We performed nenemphical quantum-mechanical calculations at the HP3-21.0. 6-310, 6-31G.6-310** andB3LYW6-310" levels of theory in the gas phase and some solvents at 298K.We studied about energy ,dipolemoment ,charge and so on.
