Cyclophosphamide@CNT: In Silico Exploration of Nano Drug Delivery System


  • Ardeshir Kakaei Department of Medical Nanotechnology, Faculty of Advanced Sciences and Technology, 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



Cyclophosphamide, CNT, Anticancer, Adsorption, DFT


Within this work, cyclophosphamide (CP) anticancer drug was loaded at the surface of a representative carbon nanotube (CNT) to examine the formation and features of such CP@CNT hybrid model system. Density functional theory (DFT) calculations were performed to provide required information to reach the aim of this work in silico. The obtained results indicated that the formation of CP@CNT could be possible regarding the calculated adsorption energy and electrostatic potential (ESP) surface representation. Additionally, the reactivity of CP was significantly reduced in the hybrid showing the reduction of unfavorable side effects of CP consumption for cancerous patients. As a remark of this work, it could be mentioned that such CP@CNT hybrid model system could be proposed for further investigation of nano-based targeted drug delivery processes to reduce negative impacts of anticancer consumption for the cancerous patients.


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How to Cite

Kakaei, A., & Mirzaei, M. (2021). Cyclophosphamide@CNT: In Silico Exploration of Nano Drug Delivery System. Lab-in-Silico, 2(1), 9–14.



Original Research Article