najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМО10.17586/2220-8054-2019-10-4-438-446najo-521Research ArticleCHEMISTRY AND MATERIALS SCIENCEХИМИЯ И НАУКА О МАТЕРИАЛАХThe prediction of COOH functionalized carbon nanotube application in melphalan drug deliveryLariHadi

Mashhad

hadilari1359@yahoo.comMorsaliAli

Mashhad

almorsali@yahoo.comHeraviMohammad Momen

Mashhad

drmh45@yahoo.comDepartment of Chemistry, Mashhad Branch, Islamic Azad UniversityIslamic Republic of Iran201905082025104438–446Copyright © Lari H., Morsali A., Heravi M., 20252025Lari H., Morsali A., Heravi M.Lari H., Morsali A., Heravi M.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://nanojournal.ifmo.ru/jour/article/view/521

Using quantum chemical calculations, noncovalent functionalization of melphalan drug on the surface of functionalized carbon nanotube (NT) have been examined. Quantum molecular descriptors of noncovalent interactions were investigated. It was concluded that binding of drug melphalan into COOH-functionalized NT (FNT) is exothermic and makes the system stable. Comparison between FNT and COCl functionalized NT (F0NT) showed that FNT has more binding energy and may act as a carrier for drug delivery (if the noncovalent functionalization is desired). The OH and NH2 groups of melphalan may bond to Cl (COCl mechanism) and COOH (COOH mechanism) of F0NT and FNT, respectively. Therefore, four mechanisms for the covalent functionalization have been investigated. The transition states of four pathways were optimized and activation parameters were evaluated. The high barriers of COOH pathway are greater than those of COCl pathway and therefore F0NT is suitable carrier for covalent functionalization.

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The authors declare that there are no conflicts of interest present.