The computational quantum mechanical investigation of the functionalized boron nitride nanocage as the smart carriers for favipiravir drug delivery: a DFT and QTAIM analysis

Abstract

Favipiravir (FPV) is an antiviral drug used for the cure of Influenza virus, Ebola virus, Lassa virus etc. because it has excellent preventing ability of entry/exit of the virus into/from the human cells. Boron nitride nanocages have already drawn enormous attention as the delivery vehicle of various drug molecules for their nontoxicity and other lucrative properties. In this research, we have scrutinized the adsorption mechanism of FPV molecule on the exterior surface of pristine, Zn functionalized, and Ni functionalized B12N12 (BN, Zn f-BN, and Ni f-BN) nanocages by applying the DFT/QTAIM method and B3LYP/6-31G(d,p) approach. The adsorption energy (E_Ad) data reveal that the functionalized BN adsorbents can adsorb FPV drug very efficiently compared with the pristine adsorbent (Highest E_Ad is −56.40 kcal/mol for FPV adsorbed Ni f-BN complex). The reduction of the HOMO-LUMO gap up to 67.79% indicates that this drug can be detected by the produced electrical signal very promisingly in the case of f-BN nanocages. The topological parameters also validate the ability of the f-BN nanocages to adsorb the FPV molecule. The effect of the biological environment of our investigated structures has been studied by using water as a solvent, and spontaneous adsorption with high solubility is observed in our calculations. This analysis also reveals that f-BN nanocages can be a potential nanocarrier for the delivery of FPV drug molecule.

Communicated by Ramaswamy H. Sarma

Graphical Abstract

Keywords:

• B12N12 nanocage
• Zn functionalized B12N12
• Ni functionalized B12N12
• solvent effect
• UV–Vis spectra

Acknowledgements

We thankfully acknowledge the Higher Education Quality Enhancement Program (HEQEP) subproject CP-3415, University Grant Commission (UGC) of Bangladesh, and the World Bank for the financial assistance to set up the Computational Physics (CP) Research Lab in the Department of Physics at Jahangirnagar University. We are thankful to the Ministry of Science and Technology, Bangladesh for their financial support in this project conducted by the members of the Condensed Matter Physics lab at Jahangirnagar University through their R&D fund allocation program. We are also grateful to the Department of Physics of Jashore University of Science and Technology (JUST) for providing us with the opportunity to utilize the highly configured computer of the department.

Disclosure statement

No potential competing interest was reported by the authors.

Additional information

Funding

This work was supported by the University Grants Commission of Bangladesh and Ministry of Science and Technology (Bangladesh).