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

The electronic sensitivity and reactivity of polyamidoamine (PAMAM) and polyester dendrimerstoward favipiravir (T۷۰۵) was inspected using density functional theory method. The T۷۰۵ drug is adsorbed onthe surface of PAMAM and polyester dendrimers with the binding energy of -۲۷.۲۶ and -۲۶.۸۰ kcal mol-۱,respectively, in the solvent phase. The energy gap of PAMAM and polyester dendrimers reduced by about ۳۲%and ۲۷%, indicating that the electrical conductance of carriers become ۸.۱۶×۱۰۲۳ and ۴.۴۱×۱۰۲۲ times higher,upon T۷۰۵ adsorption. The work function (Φ) value of PAMAM and polyester is changed about ۱.۵۳ and ۰.۷۱eV, respectively. Thus, PAMAM dendrimer is about ۲.۵ times stronger Φ-type sensor than polyester dendrimer.The recovery time for T۷۰۵ desorption from the PAMAM and polyester surface is predicted to be ۹.۲×۱۰۳ and۴.۲×۱۰۳ s, respectively, at physiological environment.

کلیدواژه ها:

PAMAM and polyester dendrimer ، Favipiravir (T۷۰۵) ، Density Functional Theory (DFT) ، Drug delivery ، Nanocarriers.