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

Muz İ., Göktaş F., Kurban M.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, vol.135, pp.1-8, 2022 (SCI-Expanded)

  • Publication Type: Article / Article
  • Volume: 135
  • Publication Date: 2022
  • Doi Number: 10.1016/j.physe.2021.114950
  • Journal Name: PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, PASCAL, Applied Science & Technology Source, Compendex, Computer & Applied Sciences, INSPEC
  • Page Numbers: pp.1-8
  • Ankara Yıldırım Beyazıt University Affiliated: No

Abstract

We have performed to study the possibility of a stable interaction between favipiravir drug molecule and BNdoped

C60 (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 Eg (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.