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

Area of Science:

• Computational Chemistry
• Materials Science
• Drug Delivery Systems

Background:

• Dendrimers, including polyamidoamine (PAMAM) and polyester types, are versatile macromolecules with potential applications in drug delivery and sensing.
• Favipiravir (T705) is an antiviral medication requiring effective detection methods.

Purpose of the Study:

• To investigate the electronic sensitivity and reactivity of PAMAM and polyester dendrimers towards favipiravir (T705).
• To evaluate the potential of these dendrimers as sensors for T705 detection.

Main Methods:

• Density Functional Theory (DFT) calculations were employed to model the interactions between T705 and the dendrimer surfaces.
• Binding energies, energy gaps, electrical conductance, work function changes, and recovery times were computed.

Main Results:

• T705 adsorbed onto PAMAM and polyester dendrimers with significant binding energies (-27.26 and -26.80 kcal/mol, respectively).
• Adsorption of T705 led to substantial reductions in the energy gap of both dendrimers, increasing electrical conductance.
• PAMAM dendrimers demonstrated a stronger work function change (1.53 eV) compared to polyester dendrimers (0.71 eV), indicating superior sensing potential.
• Predicted recovery times for T705 desorption were 9.2 x 10^3 s for PAMAM and 4.2 x 10^3 s for polyester at physiological conditions.

Conclusions:

• PAMAM dendrimers are more effective sensors for T705 than polyester dendrimers due to stronger electronic interactions and work function modulation.
• The calculated electronic properties suggest that both dendrimer types, particularly PAMAM, can serve as sensitive platforms for T705 detection.