Interaction between doped C-60 fullerenes and piperazine-2,3,5,6-tetraone: DFT simulation

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ALVER Ö., PARLAK C., Ramasami P., ŞENYEL M.

MAIN GROUP METAL CHEMISTRY, cilt.41, sa.3-4, ss.63-66, 2018 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 41 Sayı: 3-4
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1515/mgmc-2017-0054
  • Dergi Adı: MAIN GROUP METAL CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.63-66
  • Anahtar Kelimeler: DFT, drug delivery, fullerene, sensor, surface interaction
  • Anadolu Üniversitesi Adresli: Evet

Özet

Piperazine and tetraone-related compounds are widely used in the drug industry. Heteroatom-doped fullerenes are studied as new types of sensor devices, and medical applications are studied as drug delivery vehicles. In this work, Si- or Al-doped C-60 fullerenes and their interactions with piperazine-2,3,5,6-tetraone (ppto) molecule and some important structural or electronic properties were examined using the density functional theory (DFT). Results indicate that doped C(60 )fullerenes might be used to diagnose the presence of ppto as delivery vehicle and sensor because of their high adsorption energies and change of band gap energies.