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Molecules 2015, 20(5), 8316-8340; doi:10.3390/molecules20058316

Structure Based Modeling of Small Molecules Binding to the TLR7 by Atomistic Level Simulations

1
Department of Physics, University of Alberta, Edmonton, AB T6G 2E1, Canada
2
Institute of Computer Integrated Manufacturing for Sustainable Innovation, Department of Innovative Technologies, University of Applied Sciences and Arts of Southern Switzerland (SUPSI), Manno CH-6928, Switzerland
3
Cross Cancer Institute, Department of Oncology, University of Alberta, Edmonton, AB T6G 1Z2, Canada
These authors contributed equally to this work.
*
Author to whom correspondence should be addressed.
Academic Editor: D. Hadjipavlou-Litina
Received: 29 March 2015 / Revised: 17 April 2015 / Accepted: 30 April 2015 / Published: 8 May 2015
(This article belongs to the Section Medicinal Chemistry)
View Full-Text   |   Download PDF [3125 KB, uploaded 12 May 2015]   |  

Abstract

Toll-Like Receptors (TLR) are a large family of proteins involved in the immune system response. Both the activation and the inhibition of these receptors can have positive effects on several diseases, including viral pathologies and cancer, therefore prompting the development of new compounds. In order to provide new indications for the design of Toll-Like Receptor 7 (TLR7)-targeting drugs, the mechanism of interaction between the TLR7 and two important classes of agonists (imidazoquinoline and adenine derivatives) was investigated through docking and Molecular Dynamics simulations. To perform the computational analysis, a new model for the dimeric form of the receptors was necessary and therefore created. Qualitative and quantitative differences between agonists and inactive compounds were determined. The in silico results were compared with previous experimental observations and employed to define the ligand binding mechanism of TLR7. View Full-Text
Keywords: toll-like receptors; molecular docking; homology modeling; molecular dynamics; imidazoquinoline; immune system; adenine derivatives toll-like receptors; molecular docking; homology modeling; molecular dynamics; imidazoquinoline; immune system; adenine derivatives
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Gentile, F.; Deriu, M.A.; Licandro, G.; Prunotto, A.; Danani, A.; Tuszynski, J.A. Structure Based Modeling of Small Molecules Binding to the TLR7 by Atomistic Level Simulations. Molecules 2015, 20, 8316-8340.

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