Abstract
Our previous research investigated the delivery of Favipiravir (FAV) drug through the encapsulation of FAV into 1D nanomaterials (NMs), AlN, BN, and carbon nanotubes, now we evaluated the possibility of using 2D NMs carbon nanosheets (GPNS), boron nitride nanosheets (BNNS), and aluminum nitride nanosheets (AlNNS) as drug delivery systems. The adsorption of FAV drug in its two tautomeric forms over the surfaces of these NSs is conducted. The adsorption energies are in the range of − 0.681 to − 2.469 eV. FAV binds to BNNS and GPNS through stacking interactions, while it chemisorbs to AlNNS. NCI and QTAIM analyses confirmed the dominance of vdW interactions. The recovery times over NSs were shorter than those inside NTs, and they indicated that NSs are better for drug release while NTs bind better and have larger adsorption energies. MD simulations revealed that FAV showed a good level of resistance to yellow fever virus (YFV) infections.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
