The Effects of the Ionic Field Strength of Be2+, Mg2+, and Ca2+ and a Static Electric Field (SEF) on the Interaction Between Prothionamide and B12P12 Nanocage: A DFT and TD-DFT Study

Abstract

In the present study, the capability of B12P12 nanocage to detect and deliver prothionamide (PA) drug in the presence of static electric field (SEF=0.005 to SEF=0.075 a.u.) and Be+2, Mg+2 ,and Ca+2 ions encapsulated inside B12P12 nanocage are investigated at cam-B3LYP/ 6-31G (d, p) level of theory by using Gaussian 09 package. The electrical, quantum, thermodynamic parameters, QTAIM (The quantum theory of atoms in molecules), UV-visible, IR spectra, and RDG (Reduced density gradient) of all considered systems are calculated. The AIM, RDG, LOL (Localized orbital locator) and ELF (Electron localization function) results show that the type of bonding between the drug and the nanocage is a sigma bond and electrostatic. The Be+2 ion has the greatest effect on the electrical behavior of nanocage and increases the conductivity, activity, and electron affinity of nanocage, which is very important in the interaction of nanocage with drugs. The Eads, ΔG and ΔH values of PA drug adsorption on the surface of Be+2@B12P12 nanocage are more than other models. The calculation results show that the static electric field does not play a significant role in the conductivity properties of nanocage and the preparation of a suitable drug sensor.