A density functional theory study on favipiravir drug interaction with BN-doped C60 heterofullerene

Muz I., GÖKTAŞ F., Kurban M.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, cilt.135, 2022 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 135
  • Basım Tarihi: 2022
  • Doi Numarası: 10.1016/j.physe.2021.114950
  • Dergi Adı: PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, PASCAL, Applied Science & Technology Source, Compendex, Computer & Applied Sciences, INSPEC
  • Anahtar Kelimeler: C30B15N15 heterofullerene, Favipiravir, Adsorption, DFT, Drug delivery, ELECTRONIC-PROPERTIES, C30B15N15 HETEROFULLERENE, VIRUS-INFECTION, ADSORPTION, FULLERENE, AL, DFT, CHEMISTRY, PRISTINE, SURFACE
  • Ankara Üniversitesi Adresli: Hayır

Özet

We have performed to study the possibility of a stable interaction between favipiravir drug molecule and BN-doped C-60 (CBN) heterofullerene. The structural, electronic, reactivity and optical properties for the mentioned interactions are examined in detail. Adsorption energies between favipiravir drug and CBN heterofullerene are calculated in the range of -3.41 and -23.95 kcal/mol. The adsorption energy of configuration A is -23.95 kcal/mol means that B-O bonding in configuration A is stronger than that of B-N and C-O in other configurations. The results mean that the O atom of favipiravir interacts strongly with B atom of the heterofullerene. The smallest value of the E-g (0.4 eV) means that charge transfer can easily occur between occupied and unoccupied orbitals of the favipiravir and CBN heterofullerene. The charge transfer from adsorbed the favipiravir to CBN heterofullerene was confirmed by the WBI and FBO analyses. From the absorption peaks obtained UV-visible (UV-vis) spectra indicate that all configurations can absorb in the visible light region. Finally, these results may guide drug delivery systems.