Investigation of Solvent Effects on Temozolomide anticancer drug (TMZ); An al initio Study

محورهای موضوعی : Journal of Physical & Theoretical Chemistry

F. Najafi ¹ , L. Saedi ² , F. Mollaamin ³ , H. Aghaie ⁴

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تاریخ دریافت : 1394/03/02 تاریخ پذیرش : 1394/03/02 تاریخ انتشار : 1388/11/12

کلید واژه: Solvent effect. Quantum mechan, Temozolomide&#x0D, &#x0D, (TMZ),

چکیده مقاله :

In this work, we have studied the solvent effects on values of Gibbs free energy, enthalpy. entropy and dipolemoment in spread of solvents around anticancer thug of temreolomide that is an alighting agent. For thispurpose, the quantum mechanic calculations bawd on Hanrertnick theory at the STO-36/3-2Ith levels havebeen done. Moreover, we have compared resulted thermodynamic values in gas phase as well as varioussolvents when surround the Temazolumide molecule We obtained the effects of different dielectric constantson Temozolomide with the myna- self-consistent model reaction field (SCRF) by applying Hartreeffocktheory and also we obtained the effects of temperature on thermodynamic values of Temozolomide in gas phaseand various solvents.