Comprehensive study of the encapsulation of Lomustine anticancer drug into single walled carbon nanotubes (SWCNTs): Solvent effects, molecular conformations, electronic properties and intramolecular hydrogen bond strength

Abstract In recent years, all kinds of different treatments of cancer have been advanced greatly, with the development of nanoscience and drug nano delivery systems. Toxic chemotherapeutic drugs, its resistance and the lower selectivity, remain major barriers for cancer therapy. To answer this problem, series of nano-vectors, as drug carriers applied to enhance their therapeutic efficacy and decreased unfavorable side effects onto healthy cells. Among several kinds of nanoscale materials such as nanoparticles, dendrimers, liposomes, nanotubes, nanofibers, polymer micelles, have been studied (presented) for drug delivery Process, carbon nanotubes (CNTs) extensively, have attracted particular attention. Upon unique physiochemical properties of carbon nanotubes has appeared as an efficient choice to design of drug carriers. In this context, we investigated adsorption and encapsulation chemotherapy drug Lomustine inside single walled carbon nanotubes (SWCNTs) within density functional theory calculations. Lomustine (CCNU, Formula: C9H16ClN3O2) is one of the nitrosoureas to be used alone or whit other drugs to treat: brain tumors and Hodgkine lymphoma. At first, for all the optimized conformers of Lomustine NBO and QTAIM analysis was done to provide insights into the chemical properties and nature of interactions at the gas phase and the polarizable continuum model (PCM) using the integral equation formalism variant (IEFPCM). The second section, the most stable conformer of Lomustine encapsulated inside single walled carbon nanotubes and results show good ability of this complex.