Favipiravir drug molecule adsorbed graphyne as a promising drug delivery vehicle for anti-viral treatment

Abstract

This study utilized density functional theory (DFT) calculations to explore the potential of pristine graphyne as a drug delivery vehicle for the antiviral drug favipiravir. Favipiravir molecule absorbed on the pristine graphyne surface with the lowest binding energy (−1.485 eV) and can be inferred that chemisorption of favipiravir molecule occurred on pure graphyne surface. Interestingly, a significant reduction in band gap is noted after favipiravir adsorption that enhances the electrical conductivity. From the Bader charge transfer analysis, a transfer of 0.013 e charge has been observed from the graphyne surface to the drug molecule. A significant increase in the binding energy (−0.066 eV) in comparison to the non-acidic condition shows that the interaction between the favipiravir molecule and the pristine graphyne weakens in an acidic environment. Consequently, the graphyne can effectively release the drug molecule to the intended location. Outcome of this study confirmed the ability of pristine graphyne as a favipiravir drug delivery vehicle for the treatment of antiviral diseases. Moreover, the desorption of the drug molecule in the target site occurs very rapidly and demonstrates the potential of the pristine graphyne as a drug delivery vehicle for transporting the favipiravir drug molecule.