Solvent Dependency of Adsorption of Mercaptopurine on CC, AlN and BN Nanotubes and the Evaluation of Noncovalent Interactions

Abstract The performance of nanotubes (NT) of carbon (CC), aluminium-nitrogen (AlN) and boron-nitrogen (BN) as a sensor and nanocarrier for mercaptopurine (MCP) was investigated by means of theoretical approach. The calculated negative values of adsorption energy showed the interaction and adsorption of the drug. HOMO and LUMO distributions were only found on the NT counter portion of drug-nanotube not on MCP for AlN-NT and BN-NT while HOMO is over MCP and LUMO is over NT for CC-NT. The polarizability of MCP-NTs is greater than that of MCP. Raman wavenumbers of MCP are enhanced in NTs and hence NTs can act as a sensor for detection of MCP. Solvent dependency on adsorption behavior is also presented in the manuscript, where we found that AlN nanotube showed exceptionally high free energy of adsorption over other nanotubes in all solvent medium. Solvation free energies were also reported. Non covalent interaction scattered plot also showed significant inter molecular interaction between AlN nanotubes and the mercaptopurine when compared to other nanotubes under study.