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- Title
Unveiling the Potential of B 3 O 3 Nanoflake as Effective Transporter for the Antiviral Drug Favipiravir: Density Functional Theory Analysis.
- Authors
Zahid, Muhammad Nauman; Kosar, Naveen; Sajid, Hasnain; Ibrahim, Khalid Elfaki; Gatasheh, Mansour K.; Mahmood, Tariq
- Abstract
In this study, for the first time, boron oxide nanoflake is analyzed as drug carrier for favipiravir using computational studies. The thermodynamic stability of the boron oxide and favipiravir justifies the strong interaction between both species. Four orientations are investigated for the interaction between the favipiravir and the B3O3 nanoflake. The Eint of the most stable orientation is −26.98 kcal/mol, whereas the counterpoise-corrected energy is −22.59 kcal/mol. Noncovalent interaction index (NCI) and quantum theory of atoms in molecules (QTAIM) analyses are performed to obtain insights about the behavior and the types of interactions that occur between B3O3 nanoflake and favipiravir. The results indicate the presence of hydrogen bonding between the hydrogen in the favipiravir and the oxygen in the B3O3 nanoflake in the most stable complex (FAV@B3O3-C1). The electronic properties are investigated through frontier molecular orbital analysis, dipole moments and chemical reactivity descriptors. These parameters showed the significant activity of B3O3 for favipiravir. NBO charge analysis transfer illustrated the charge transfer between the two species, and UV-VIS analysis confirmed the electronic excitation. Our work suggested a suitable drug carrier system for the antiviral drug favipiravir, which can be considered by the experimentalist for better drug delivery systems.
- Subjects
DENSITY functional theory; ATOMS in molecules theory; ANTIVIRAL agents; FRONTIER orbitals; FUNCTIONAL analysis; REACTIVITY (Chemistry)
- Publication
Molecules, 2023, Vol 28, Issue 24, p8092
- ISSN
1420-3049
- Publication type
Article
- DOI
10.3390/molecules28248092