بررسی آسیب‌های الکترون‌های کم‌انرژی بر ساختار مولکول تتراهایدروفورانِ DNA با ابزار Geant4-DNA و محاسبات DFT

نوع مقاله : مقاله پژوهشی

نویسندگان

1 گروه فیزیک، دانشکده علوم، دانشگاه آزاد اسلامی واحد کرج، کرج، البرز

2 مرکز تحقیقاتی فیزیک یونی و فیزیک کاربردی، دانشگاه اینسبروک، اینسبروک، اتریش

3 مرکز نجوم نیکلاس کوپرنیک آکادمی علوم لهستان، مؤسسه استروسنت، ورشو، لهستان

چکیده

برهم‌کنش الکترون‌های کم‌انرژی با ترکیبات مولکولی هیدراته‌ شده اهمیت بسیار زیادی در فرآیندهای رادیوبیولوژیکی ازجمله پرتودرمانی دارد. مطالعه حاضر به بررسی اثر الکترون‌های ثانویه (eV 70) تولید شده از تابش پرتو گاما و پرتو ایکس در پرتو‌درمانی بر مولکول تتراهایدروفوران در بخش استخوان‌بندی DNA می‌پردازد. با استفاده از ابزار Geant4-DNA انرژی‌های انباشت شده روی مولکول هدف به‌دست آمدند و آثار مستقیم تابش مورد بررسی قرار گرفتند. با استفاده از محاسبات DFT انرژی‌های لازم جهت تولید کاتیون‌های محتمل ناشی از برهم‌کنش الکترون‌های کم‌انرژی با مولکول هدف محاسبه گردیدند. نتایج DFT و مقایسه آن با میزان انرژی انباشت شده روی مولکول توسط باریکه الکترونی نشان می‌دهد که الکترون‌های کم‌انرژی قادر هستند پایداری مولکول را از بین ببرند و باعث تجزیه مولکولی و شکست حلقه مولکول تتراهایدروفوران شوند. وجود پیوندهای هیدروژنی آب-تتراهایدروفوران این شکست را ایجاد می‌کنند.

کلیدواژه‌ها


عنوان مقاله [English]

Study of Tetrahydrofuran DNA damage by low energy electron radiation using Geant4-DNA toolkit and DFT calculations

نویسندگان [English]

  • Masoomeh Mahmoodi-Darian 1
  • Elham Ghavidel 2
  • Azam Zabihi 3
1
2
3
چکیده [English]

Low-energy reactions in hydrated molecular complexes are important in radiobiological processes including radiation therapy. The present study investigates the effect of secondary electrons (70 eV) produced by gamma radiation on tetrahydrofuran molecules in the aqueous medium in the DNA backbone using the Geant4-DNA toolkit and DFT calculations. By using Geant4-DNA, possible deposited energies derived from the primary beam on the target molecule were studied. DFT calculations allowed calculating the appearance energies of possible cations formed by electron-molecule collisions. We found that these amounts of deposited energies are enough to facilitate the ring–break reaction in tetrahydrofuran and finally dissociation of the molecule. These results demonstrate that hydrogen-bonded molecules can affect the stability of the molecule.

کلیدواژه‌ها [English]

  • Radiation damage
  • Tetrahydrofuran
  • Electron ionization
  • DNA backbone
  • Geant4-DNA
  • DFT
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