Structural Chemistry

, Volume 28, Issue 6, pp 1815–1822 | Cite as

The effects of single-walled carbon nanotubes (SWCNTs) on the structure and function of human serum albumin (HSA): Molecular docking and molecular dynamics simulation studies

Original Research


Here, the interaction of single-walled carbon nanotubes (SWCNTs) and human serum albumin (HSA) as one of the most important proteins for carrying and binding of drugs was investigated and the impact of radius to volume ratio and chirality of the SWCNTs was evaluated using molecular docking method. Molecular docking results represented that zigzag SWCNT with radius to volume ratio equal to 6.77 × 10−3 Å−2 has the most negative binding energy (−17.16 kcal mol−1) and binds to the HSA cleft by four π–cation interactions. To study the changes of HSA structure, the complex of HSA–SWCNT was subjected to 30 ns molecular dynamics simulation. The MD results showed that HSA was compressed about 2% after interaction with SWCNT. The equilibrated structure of HSA–SWCNT complex was used to compare the binding of warfarin to HSA in the absence and presence of SWCNT. The obtained results represent that warfarin-binding site was changed in the presence of SWCNT and its binding energy was increased. Really, warfarin was bound on the surface of SWCNT instead of its binding site on HSA. It means that HSA function as a carrier for warfarin is altered, the free concentration of warfarin is changed, and its release is decreased in the presence of SWCNT.


Single-walled CNT Human serum albumin Warfarin Molecular docking Molecular dynamics simulation 



The financial support of the Research Council of University of Isfahan is gratefully acknowledged.

Supplementary material

11224_2017_963_MOESM1_ESM.docx (4.6 mb)
ESM 1 (DOCX 4691 kb)


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Copyright information

© Springer Science+Business Media New York 2017

Authors and Affiliations

  1. 1.Department of ChemistryUniversity of IsfahanIsfahanIran
  2. 2.Clinical Laboratory, Health Center No. 2Isfahan University of Medical ScienceIsfahanIran

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