Isfahan University of Medical Sciences

Science Communicator Platform

Stay connected! Follow us on X network (Twitter):
Share this content! On (X network) By
In Silico Activity of As1411 Aptamer Against Nucleolin of Cancer Cells



Farahbakhsh Z1 ; Zamani MR2 ; Rafienia M3 ; Gulseren O4 ; Mirzaei M3
Authors
Show Affiliations
Authors Affiliations
  1. 1. NourDanesh Institute of Higher Education, Meymeh, Iran
  2. 2. National Institute of Genetic Engineering and Biotechnology (NIGEB), Tehran, Iran
  3. 3. Biosensor Research Center, School of Advanced Technologies in Medicine, Isfahan University of Medical Sciences, Isfahan, Iran
  4. 4. Deaprtment of Physics, Bilkent University, Ankara, Turkey

Source: Iranian Journal of Blood and Cancer Published:2020

Abstract

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. © 2020, Iranian Pediatric Hematology and Oncology Society. All rights reserved.
Related Docs
View other Related Docs
1. Halogenated Derivatives of Cytidine: Structural Analysis and Binding Affnity, Journal of Theoretical and Computational Chemistry (2020)
2. Structural Analysis of Some Pyrrolopyrimidine Derivatives and Examining Their Binding Affinity Against the Cyclooxygenase-2 Enzyme, Turkish Computational and Theoretical Chemistry (2021)
3. Inhibitory Effects of Curcumin on Aldose Reductase and Cyclooxygenase-2 Enzymes, Journal of Biomolecular Structure and Dynamics (2021)
4. Cubane Cluster Surface for Pyrimidine Nucleobases Relaxation: Dft Approach, International Journal of Nano Dimension (2021)
5. Molecular Interactions of Indomethacin and Amino Acids: Computational Approach, Main Group Chemistry (2022)
6. Virtual Screening and Pharmacophore Design for a Novel Theoreticalinhibitor of Macrophage Stimulating Factor As a Metastatic Agent, BioImpacts (2013)
7. An Integrated in Silico Screening Strategy for Identifying Promising Disruptors of P53-Mdm2 Interaction, Computational Biology and Chemistry (2019)
8. Insights Into the Human A1 Adenosine Receptor From Molecular Dynamics Simulation: Structural Study in the Presence of Lipid Membrane, Medicinal Chemistry Research (2015)
Experts (# of related papers)
View all Related Experts
Afshin Fassihi (7)
Lotfollah Saghaie Dehkordi (3)
Other Related Docs
9. Discovery of Novel Direct Small-Molecule Inhibitors Targeting Hif-2Α Using Structure-Based Virtual Screening, Molecular Dynamics Simulation, and Mm-Gbsa Calculations, Molecular Diversity (2024)
10. Exploring a Model of a Chemokine Receptor/Ligand Complex in an Explicit Membrane Environment by Molecular Dynamics Simulation: The Human Ccr1 Receptor, Journal of Chemical Information and Modeling (2011)
11. In Silico Interactions Between Curcumin Derivatives and Monoamine Oxidase-A Enzyme, Biointerface Research in Applied Chemistry (2022)
12. Preparing a Database of Corrected Protein Structures Important in Cell Signaling Pathways, Research in Pharmaceutical Sciences (2023)
13. Monastrol Derivatives: In Silico and in Vitro Cytotoxicity Assessments, Research in Pharmaceutical Sciences (2020)
14. Prediction of Aptamer Affinity Using an Artificial Intelligence Approach, Journal of Materials Chemistry B (2024)
15. As1411 Aptamer Conjugated Gold Nanoclusters As a Targeted Radiosensitizer for Megavoltage Radiation Therapy of 4T1 Breast Cancer Cells, RSC Advances (2018)
16. Molecular Modelling Study on Pyrrolo[2,3-B]Pyridine Derivatives As C-Met Kinase Inhibitors: A Combined Approach Using Molecular Docking, 3D-Qsar Modelling and Molecular Dynamics Simulation, Molecular Simulation (2020)
17. As1411 Aptamer-Anionic Linear Globular Dendrimer G2-Iohexol Selective Nano-Theranostics, Scientific Reports (2017)
18. Dna Codon Recognition by a Cubane Wire: In Silico Approach, Turkish Computational and Theoretical Chemistry (2021)
19. In Silico Design of Novel Fak Inhibitors Using Integrated Molecular Docking, 3D-Qsar and Molecular Dynamics Simulation Studies, Journal of Biomolecular Structure and Dynamics (2022)
20. In Silico Effects of Steviol on Depression, Inflammation and Cancer Biomarkers, Biointerface Research in Applied Chemistry (2022)
21. Effect of Biomolecular Conformation on Docking Simulation: A Case Study on a Potent Hiv-1 Protease Inhibitor, Iranian Journal of Pharmaceutical Research (2015)
22. Computational Evaluation of Some Indenopyrazole Derivatives As Anticancer Compounds; Application of Qsar and Docking Methodologies, Journal of Enzyme Inhibition and Medicinal Chemistry (2013)
23. Targeting and Ultrabroad Insight Into Molecular Basis of Resistance-Nodulation-Cell Division Efflux Pumps, Scientific Reports (2022)