ABSTRACT
With the global pandemic caused by the COVID-19 virus, vast and widespread research on drug therapy is in progress around the world. In this respect, one of the most widely studied drugs is Favipiravir. Our aim in this work was to study the adsorption behavior of Favipiravir drug on the surface of first-row transition metals (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) decorated on boron phosphide (B12P12) nanocage to develop an excellent drug carrier through the density functional theory (DFT) and time dependent-density functional theory (TD-DFT). The interaction of the drug with different transition metals decorated B12P12 nanodusters was studied in order to examine the most suitable nanocage for the drug carrier. A narrow band gap with red-shifting in absorption spectrum was observed for the drug-adsorbed metal-decorated B12P12 nanodusters. Excellent adsorption energies were found in Favipiravir-adsorbed metal-decorated nanodusters (E-ad = 151 to 212 kJ mol(-1)). Negative values of Gibbs free energy and enthalpy of the reaction suggested that the adsorption of the drug on metal-decorated B12P12 nanodusters is an exothermic and spontaneous phenomenon. Different geometrical parameters such as molecular electrostatic potential, the alignment of frontier molecular orbitals, Q(NBO), dipole moment, and global indices of reactivity are considered for drug adsorption. Results of different analyses indicated that metal decoration on B12P12 nanodusters is an efficient approach for Favipiravir adsorption. Thus, these systems may facilitate us in the future for COVID-19 therapy.