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

Sekineh Bazyari-Delavar; Farideh Badalkhani-Khamseh; Azadeh Ebrahim-Habibi; Nasser L Hadipour

doi:10.1007/s11051-021-05245-x

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

J Nanopart Res. 2021;23(10):231. doi: 10.1007/s11051-021-05245-x. Epub 2021 Oct 20.

Authors

Sekineh Bazyari-Delavar¹, Farideh Badalkhani-Khamseh¹, Azadeh Ebrahim-Habibi^{2

3}, Nasser L Hadipour¹

Affiliations

¹ Department of Physical Chemistry, Tarbiat Modares University, Tehran, Iran.
² Biosensor Research Center, Endocrinology and Metabolism Molecular-Cellular Sciences Institute, Tehran University of Medical Sciences, Tehran, Iran.
³ Endocrinology and Metabolism Research Center, Endocrinology and Metabolism Clinical Sciences Institute, Tehran University of Medical Sciences, Tehran, Iran.

Abstract

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 × 10²³ and 4.41 × 10²² times higher, upon T705 adsorption. The work function (Φ) value of PAMAM and polyester is changed about 1.53 and 0.71 eV, respectively. Thus, PAMAM dendrimer is about 2.5 times stronger Φ-type sensor than polyester dendrimer. The recovery time for T705 desorption from the PAMAM and polyester surface is predicted to be 9.2 × 10³ and 4.2 × 10³ s, respectively, at physiological environment.

Keywords: Density functional theory (DFT); Favipiravir (T705); Nanocarriers; PAMAM dendrimer; Polyester dendrimer.