TY - JOUR ID - 139713 TI - Is the superparamagnetic iron oxide nanoparticle a suitable carrier for the anticancer drug lenalidomide? A quantum chemical approach JO - Inorganic Chemistry Research JA - J10.22036 LA - en SN - AU - Teymoori, Monir AU - Morsali, Ali AU - Bozorgmehr, Mohammad Reza AU - Beyramabadi, S. Ali AD - Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran Y1 - 2021 PY - 2021 VL - 5 IS - 2 SP - 246 EP - 251 KW - superparamagnetic iron oxide nanoparticles KW - Lenalidomide KW - DFT KW - AIM analysis KW - Drug Delivery DO - 10.22036/icr.2021.304579.1117 N2 - The use of superparamagnetic iron oxide nanoparticles (SION) in targeted drug delivery has become widespread because they can be directed at cancerous tissue by applying an external magnetic field. In this work, we used quantum chemical calculations to investigate whether SIONs are suitable for the anticancer drug lenalidomide (LLM). For this purpose, using a suitable model for SION in aqueous solution, seven possible configurations of drug-carrier interaction were considered (SION/LLM1-7). The binding energies of optimized configurations were evaluated at M06-2X/6-31G(d,p). The most stable configurations (SION/LLM6 and SION/LLM7) occur when the drug is parallel to the nanoparticle ring. In these cases, the most and strongest hydrogen bonds are obtained. Large negative values of binding and solvation energies indicate high drug loading and acceptable solubility. Due to the essential role of hydrogen bonds in this drug delivery system, these bonds were studied in detail by quantum theory of atoms in molecules (QTAIM). UR - https://www.inorgchemres.org/article_139713.html L1 - https://www.inorgchemres.org/article_139713_282a14b8b1ec1c0c95ffd09e94602494.pdf ER -