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Volume 12, Issue 3 ( September 2020 2020)
Iranian Journal of Blood and Cancer 2020, 12(3): 95-100 |
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Farahbakhsh Z, Zamani M R, Rafienia M, Gulseren O, Mirzaei M. In Silico Activity of AS1411 Aptamer Against Nucleolin of Cancer Cells. Iranian Journal of Blood and Cancer 2020; 12 (3) :95-100
URL: http://ijbc.ir/article-1-1002-en.html
URL: http://ijbc.ir/article-1-1002-en.html
Zohreh Farahbakhsh1 
, Mohammad Reza Zamani2 , Mohammad Rafienia3 , Oguz Gulseren4 , Mahmoud Mirzaei * 5
, Mohammad Reza Zamani2 , Mohammad Rafienia3 , Oguz Gulseren4 , Mahmoud Mirzaei * 5
1- NourDanesh Institute of Higher Education, Meymeh, Iran
2- National Institute of Genetic Engineering and Biotechnology (NIGEB), Tehran, Iran
3- Biosensor Research Center, School of Advanced Technologies in Medicine, Isfahan University of Medical Sciences, Isfahan, Iran
4- Deaprtment of Physics, Bilkent University, Ankara,
5- Biosensor Research Center, School of Advanced Technologies in Medicine, Isfahan University of Medical Sciences, Isfahan, Iran ,mdmirzaei@pharm.mui.ac.ir
2- National Institute of Genetic Engineering and Biotechnology (NIGEB), Tehran, Iran
3- Biosensor Research Center, School of Advanced Technologies in Medicine, Isfahan University of Medical Sciences, Isfahan, Iran
4- Deaprtment of Physics, Bilkent University, Ankara,
5- Biosensor Research Center, School of Advanced Technologies in Medicine, Isfahan University of Medical Sciences, Isfahan, Iran ,
Abstract: (2982 Views)
Background: It has been expected that AS1411 aptamer could work against the cancer cells. Although the general information is available, there is still lack of details for the purpose. Therefore, activity of AS1411 aptamer against the nucleolin (NCL) target of cancer cells has been investigated in current work at the molecular scale. In addition, the same features have been also investigated for examining the activity of AT11, one of AS1411 derivatives.
Methods: This work has been done employing in silico Molecular Docking simulations. Ten starting 3D configurations have been considered for each aptamer to be docked against the NCL target. Conformational search processes of ligands against the target indicated that the starting configuration of ligand could play an important role in determining the final complex formation in both of quantitative and qualitative aspects.
Results: A04 and B01 are those starting configurations of AS1411 and AT11 making the strongest complexes with the NCL target among other ligands. The analyses indicated that the complexes of AT11 are slightly stronger than those of AS1411, in which the NCL target structure is more involved in the chelated complexes with the AT11 in comparison with the AS1411.
Conclusion: AS1411 and AT11 are specified for targeting the NCL of cancer cells for the diagnosis and therapeutic purposes. They have reasonable binding affinity and could work as possible inhibitors of NCL.
Methods: This work has been done employing in silico Molecular Docking simulations. Ten starting 3D configurations have been considered for each aptamer to be docked against the NCL target. Conformational search processes of ligands against the target indicated that the starting configuration of ligand could play an important role in determining the final complex formation in both of quantitative and qualitative aspects.
Results: A04 and B01 are those starting configurations of AS1411 and AT11 making the strongest complexes with the NCL target among other ligands. The analyses indicated that the complexes of AT11 are slightly stronger than those of AS1411, in which the NCL target structure is more involved in the chelated complexes with the AT11 in comparison with the AS1411.
Conclusion: AS1411 and AT11 are specified for targeting the NCL of cancer cells for the diagnosis and therapeutic purposes. They have reasonable binding affinity and could work as possible inhibitors of NCL.
: Original Article |
Subject:
Methodology
Received: 2020/05/7 | Accepted: 2020/08/18 | Published: 2020/10/6
Received: 2020/05/7 | Accepted: 2020/08/18 | Published: 2020/10/6
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