Abstract
In this study, the interaction of Penicillamine anticancer drug with the B12P12, Ga12P12, and B6Ga6P12 nano-cages was studied using the DFT method. The negative values of Eads represent that the adsorption process is exothermic. The adsorption of PCA through the OH over nano-cages has a lower EG rather other atoms of PAC. The highest ΔN values in the PCA@B6Ga6P12 complex confirm the charge transfers from the PCA to the B6Ga6P12. The SE and SF configurations of the PCA@B6Ga6P12 complex have the highest E(2) and the PCA has a stronger interaction with the Gallium atom rather than the Boron atom. The highest and lowest recovery time value was observed for the SB of the PCA@Ga12P12 and SC of the PCA@B6Ga6P12. QTAIM analysis shows that the electrostatic interaction between nano-cages and PCA. Our results suggest that the B6Ga6P12 nano-cage is the better adsorbent for PCA due to lower EG and higher conductivity.
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