We have performed to study the possibility of a stable interaction between favipiravir drug molecule and BN-doped C₆₀ (CBN) heterofullerene. The structural, electronic, reactivity and optical properties for the mentioned interactions are examined in detail. Adsorption energies between favipiravir drug and CBN heterofullerene are calculated in the range of −3.41 and −23.95 kcal/mol. The adsorption energy of configuration A is −23.95 kcal/mol means that B–O bonding in configuration A is stronger than that of B–N and C–O in other configurations. The results mean that the O atom of favipiravir interacts strongly with B atom of the heterofullerene. The smallest value of the $E_g$ (0.4 eV) means that charge transfer can easily occur between occupied and unoccupied orbitals of the favipiravir and CBN heterofullerene. The charge transfer from adsorbed the favipiravir to CBN heterofullerene was confirmed by the WBI and FBO analyses. From the absorption peaks obtained UV–visible (UV–vis) spectra indicate that all configurations can absorb in the visible light region. Finally, these results may guide drug delivery systems.

我们已经进行了研究法匹拉韦药物分子与 BN 掺杂的 C ₆₀ (CBN) 杂富勒烯之间稳定相互作用的可能性。详细检查了上述相互作用的结构、电子、反应性和光学性质。法匹拉韦药物和 CBN 杂富勒烯之间的吸附能计算在 -3.41 和 -23.95 kcal/mol 的范围内。的吸附能配置一个IS -23.95千卡/摩尔的装置，在配置B-O键合甲比的B-N和在其它配置中C-O更强。结果表明法匹拉韦的O原子与杂富勒烯的B原子强烈相互作用。的最小值${乙}_G$(0.4 eV) 意味着在法匹拉韦和 CBN 杂富勒烯的占据轨道和未占据轨道之间很容易发生电荷转移。WBI 和 FBO 分析证实了从吸附的法匹拉韦到 CBN 异富勒烯的电荷转移。从获得的吸收峰得到的紫外-可见 (UV-vis) 光谱表明所有配置都可以在可见光区域吸收。最后，这些结果可以指导药物输送系统。