| Investigation of structure and chemical properties of hydroxycarbamide using quantum chemical calculations |
| کد مقاله : 1164-PHYCHEM23 |
| نویسندگان |
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ملیحه ناظمیان1، منصور نمازیان *2، محمدرضا نوربالا3 1بخش شیمی فیزیک دانشکده شیمی دانشگاه یزد 2گروه شیمی، دانشکده علوم، دانشگاه یزد 3بخش شیمی فیزیک-دانشکده شیمی- دانشگاه یزد- یزد- ایران |
| چکیده مقاله |
| Hydroxycarbamide or hydroxyurea is a hydroxylated molecule of urea which has been widely used for decades to treat many neoplastic diseases. In this study, the zwitterion formation of hydroxycarbamide in the gas and solution phases is investigated.The conversion of hydroxycarbamide to its zwitterion form is as follows: HO—NH—CO—NH2 →- O—NH—CO—NH3 + The change of Gibbs free energy and equilibrium constant for this conversion has been investigated by means of high level ab initio methods. The results of this study help to understand the mechanism of this drug in biological systems. |
| کلیدواژه ها |
| Hydroxycarbamide; zwitterion; Hydroxyurea; G4; ab initio. |
| وضعیت: پذیرفته شده برای ارسال فایل های ارائه پوستر |