PAMAM and polyester dendrimers as favipiravir nanocarriers: a comparative study using DFT method

The electronic sensitivity and reactivity of polyamidoamine (PAMAM) and polyester dendrimers toward favipiravir (T705) were inspected using density functional theory method. The T705 drug is adsorbed on the surface of PAMAM and polyester dendrimers with the binding energy of -27.26 and -26.80 kcal mol(-1), respectively, in the solvent phase. The energy gap of PAMAM and polyester dendrimers reduced by about 32% and 27%, indicating that the electrical conductance of carriers become 8.16 x 10(23) and 4.41 x 10(22) times higher, upon T705 adsorption. The work function (phi) value of PAMAM and polyester is changed about 1.53 and 0.71 eV, respectively. Thus, PAMAM dendrimer is about 2.5 times stronger phi-type sensor than polyester dendrimer. The recovery time for T705 desorption from the PAMAM and polyester surface is predicted to be 9.2 x 10(3) and 4.2 x 10(3) s, respectively, at physiological environment.

Automated summary

The study examined the electronic sensitivity and reactivity of PAMAM and polyester dendrimers towards the drug T705 using density functional theory method. It was found that T705 drug adsorbed on the surface of both dendrimers in the solvent phase, significantly affecting the electrical conductance of carriers and making PAMAM dendrimer approximately 2.5 times more effective as a phi-type sensor compared to polyester dendrimer.