PNA-CNT Interacting System: In Silico Investigation of Nanocarbon Sensors for PNA Detection


  • Bahmsnshir Mousanasab 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



PNA, CNT, Nanocarbon, In silico, Semi-empirical, Computational


Formation of peptide nuclei acid (PNA) interacting system with carbon nanotube (CNT) was investigated in this work employing the in silico computer-based calculation and simulation. The major problem of this work was to examine the sensor role of CNT nanocarbon for detection of PNA. First, the model of CNT was prepared according to semi-empirical approach for geometrical optimization and electronic property evaluation. The results indicated proper length size of CNT for contributing to interactions with other substances. Next, the model of PNA was prepared for running molecular docking simulation process. To this aim, the best conformational localization of CNT versus the already fixed PNA was explored to reach the most suitable PNA-CNT hybrid system. As a result, such hybrid formation was confirmed based on the obtained thermodynamic parameters proposing such CNT sensor for detection of PNA to be investigated by further works.


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How to Cite

Mousanasab, B., & Mirzaei, M. (2021). PNA-CNT Interacting System: In Silico Investigation of Nanocarbon Sensors for PNA Detection. Lab-in-Silico, 2(1), 15–19.



Original Research Article