Effects of chirality and functionalization of Carbon nanotubes as nanocarrier on adsorption of lenalidomide anticancer drug: Insights from molecular dynamic simulation

In this study, the adsorption process of Lenalidomide (LEN) anticancer drug on carbon nanotubes (CNTs) with different chiralities was studied using molecular dynamics (MD) simulations. Chirality effects of CNTs (zigzag (10, 0), chiral (10,5) and armchair (10,10)), their functionalization with carboxylic functional groups and solubility were investigated. Results showed that the interaction strength of LEN/water molecules with CNTs and f-CNTs (carbon nanotubes functionalized with carboxylic functional groups) was as a function of chirality. LEN molecules were considerably adsorbed on the f-CNT surface with (10, 10) chirality which was recognized via the most negative van der Waals (vdW) energy and the greatest number of atomic contacts (nAC). Moreover, the number of hydrogen bonds (nHBs) between f-CNT (10, 10) and solvent molecules was higher than for the other f-CNTs. The highest value of solvent accessible surface area (SASA) 45 nm2 for the f-CNT (10,10) compared with the other CNTs confirmed that armchair f-CNT had larger surface area accessible for interacting with the solvent. The functionalization of CNTs led to a decrease in solvation free energy (ΔGsol) and an increase in SASA which resulted in better solubility of f-CNTs in water. Based on the finding, f-CNTs were proposed highly efficient candidate for drug delivery.