Study of the Effect of Multi-Walled Carbon Nanotube on Human Hepcidin 20 by Using Molecular Dynamics Simulation

Rasoolzadeh, Reza; Mehrnejad, F.; Taghdir, Majid; Yaghmaei, Parichehreh

Study of the Effect of Multi-Walled Carbon Nanotube on Human Hepcidin 20 by Using Molecular Dynamics Simulation

Document Type : Original Research

Authors

Reza Rasoolzadeh ¹

F. Mehrnejad ²

Majid Taghdir ³

parichehreh yaghmaei ¹

¹ Department of Biology, Science and Research Branch, Islamic Azad University, Tehran, Iran

² Department of Life Sciences Engineering, Faculty of New Sciences and Technologies, University of Tehran, Tehran, Iran

³ Department of Biophysics, Faculty of Biological Sciences, Tarbiat Modares University, Tehran, Iran

Abstract

The interactions between carbon nanotubes (CNTs) and proteins were considered much attention. Advanced CNT applied biomolecules require mutual understanding of their interactions with biological molecules. Enhanced biomedical applications of CNTs have necessitated the need for the understanding their interaction with biomolecules. Non-covalent interactions of blood peptides, such as hepcidin, with carbon nanotubes, have important effects in a wide range of biological applications that are detected by analyzing the thermodynamic parameters of the interaction between CNTs and peptides. In addition, the effects of different parameters in order to evaluate how the interaction of CNTs with peptide affects and structural changes and stability of peptides were studied. In this study, based on molecular dynamics (MD) simulation, the structural changes of hepcidin 20 in interaction with multi walled carbon nanotubes (MWCNTs-COOH ) were investigated. The simulation results revealed that carbon nanotubes cause to loose the hepcidin structure and make structural changes in this peptide. On the other hand, the loose of the hepcidin structure may lead to a change in its activity. The results indicated that significant changes were made in the structure of hepcidin 20 in the presence of carbon nanotubes. The difference of parameter amounts calculated in heptidine 20 is related to their N-terminal, and loop regions.

Keywords

Nanotube

Hepcidin

Molecular dynamics simulation

Interactions

20.1001.1.23222115.1398.11.1.10.5

Subjects

Bioinformatics

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