The Study of Salvation Effects on an Anticancer Drug; Dammarane sapogenins

Subject Areas : Journal of Physical & Theoretical Chemistry

M. Hooshyari ¹ , F. Naderi ² , M. Yari ³ , M. Khaleghian ⁴ , M. Monajjem ⁵

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Received: 2015-05-23 Accepted : 2015-05-23 Published : 2009-11-01

Keywords: Danmarane sapogenins, Anti cancer, Self-consistent reaction field,

Abstract :

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.

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The Study of Salvation Effects on an Anticancer Drug; Dammarane sapogenins