Loading Tacrine Alzheimer's Drug at the Carbon Nanotube: DFT Approach


  • Mohsen Mirali Department of Medical Nanotechnology, Faculty of Advanced Sciences and Technology, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran
  • Zahra Jafariazar Department of Pharmaceutics, Faculty of Pharmacy and Pharmaceutical Sciences, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran
  • Mahmoud Mirzaei Department of Biomaterials, Nanotechnology and Tissue Engineering, School of Advanced Technologies in Medicine, Isfahan University of Medical Sciences, Isfahan, Iran https://orcid.org/0000-0001-9346-4901




Tacrine, Nanotube, Alzheimer, Drug delivery, DFT


Density functional theory (DFT) calculations were performed to investigate complex formation of loaded tacrine (TAC) Alzheimer’s drug at carbon nanotube (CNT) to make such TAC@CNT complex. To this aim, each of singular TAC and CNT molecular systems were first optimized to achieve the minimum energy structures. Next, the complex formation of TAC@CNT was investigated by performing further optimization of interacting counterparts. The results were obtained to analyze the systems regarding quantitative and qualitative aspects, in which the main goal was to investigate features of such TAC@CNT complex system. It was indicated that TAC could be loaded at CNT and it could remain safe from interactions with other substances as the frontier molecular orbital distributions were moved from TAC to CNT in the complex of TAC@CNT. Finally, such complex formation of TAC@CNT could be proposes for applications regarding the purposes of targeted drug delivery systems.


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How to Cite

Mirali, M., Jafariazar, Z., & Mirzaei, M. (2021). Loading Tacrine Alzheimer’s Drug at the Carbon Nanotube: DFT Approach. Lab-in-Silico, 2(1), 3–8. https://doi.org/10.22034/labinsilico21021003



Original Research Article