| Interaction of 5-Fluorouracil anti-cancer drug& B12P12 with adenine: DFT, AIM, ELF and NBO study |
| کد مقاله : 1167-PHYCHEM23 |
| نویسندگان |
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عاطفه رضایی *1، مهدی رضایی صامتی2 1کارشناسی ارشد شیمی فیزیک دانشگاه ملایر 2دانشکده علوم پایه-دانشگاه ملایر |
| چکیده مقاله |
| The interaction of the 5-Fluorouracil anti-cancer drug & B12P12 complex with adenine in presence of static electric field was studied by density functional theory (DFT) computational method. The geometrical, structural properties, quantum and thermodynamic parameters, reduced density gradient (RDG), natural bond orbital (NBO) are calculated and all results are analyzed. The gap energy and global hardness of system reduce significantly from pure state. The adsorption energy values for all studied models are negative and exothermic. The results of this studied confirm that the B12P12 nanocage can be useful carrier for delivery 5-FU anticancer drug to the target cells. |
| کلیدواژه ها |
| B12P12 nanocage; adenine; 5-Fu drug; DFT; ELF |
| وضعیت: پذیرفته شده برای ارسال فایل های ارائه پوستر |