Effect of Resonance on the Adsorption of Anti-Cancer Drug Alectinib on Fullerene (C60) as a Nanocarrier Delivers: A DFT Study

Alectinib, known as Alecensa, is applied to various health conditions like myelodysplastic syndrome, juvenile myelomonocytic, and myeloid leukemia. Recent research has studied the effect of resonance on the adsorption of Alectinib on fullerene (C60) as a nanocarrier. For this purpose, Alectinib's adsorption on the fullerene molecule as an adsorbent in both water and gas phases via DFT/B3LYP/6-311+G (d, p) was studied to understand its chemical behavior and calculate the adsorption energy for all active sites. On the other hand, thermodynamic values, such as Gibbs free energy (-89.27 kJ/mol) and Enthalpy (-88.34 kJ/mol) were calculated to show the chemical adsorption for Alectinib drug on fullerene. The assessment of chemical potential value (-3.38 eV), electron affinity (-2.20 eV), ionization energy (8.38 eV), and the other electronic parameters, confirm its thermodynamic stability and indicate the potential role of this drug to adsorb on fullerene. Also, the NBO and ESP analysis were studied to show the effect of resonance on the adsorption of Alectinib where the negative charge was increased on the oxygen of the carbonyl group.