Integrating Docking and Molecular Dynamics Approaches for a Series of Proline-Based 2,5-Diketopiperazines As Novel Αβ-Tubulin Inhibitors

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Integrating Docking and Molecular Dynamics Approaches for a Series of Proline-Based 2,5-Diketopiperazines As Novel Αβ-Tubulin Inhibitors Publisher Pubmed

Fani N^{1, 2} ; Bordbar AK¹ ; Ghayeb Y² ; Sepehri S³

Show Affiliations

1. Department of Chemistry, University of Isfahan, Isfahan, Iran
2. Department of Chemistry, Isfahan University of Technology, Isfahan, Iran
3. Department of Medicinal Chemistry, Isfahan University of Medical Sciences, Isfahan, Iran

Source: Journal of Biomolecular Structure and Dynamics Published:2015

Abstract

In this work, docking tools were utilized in order to study the binding properties of more than five hundred of proline-based 2,5-diketopiperazine in the binding site of αβ-tubulin. Results revealed that 20 compounds among them showed lower binding energies in comparison with Tryprostatin-A, a well known tubulin inhibitor and therefore could be potential inhibitors of tubulin. However, the precise evaluation of binding poses represents the similar binding modes for all of these compounds and Tryprostatin-A. Finally, the best docked complex was subjected to a 25 ns molecular dynamics simulation to further validate the proposed binding mode of this compound. © 2015 © 2015 Taylor and Francis.

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Style	Citing Format
MLA	Fani N, et al.. "Integrating Docking and Molecular Dynamics Approaches for a Series of Proline-Based 2,5-Diketopiperazines As Novel Αβ-Tubulin Inhibitors." Journal of Biomolecular Structure and Dynamics, vol. 33, no. 10, 2015, pp. 2285-2295.
APA	Fani N, Bordbar AK, Ghayeb Y, Sepehri S (2015). Integrating Docking and Molecular Dynamics Approaches for a Series of Proline-Based 2,5-Diketopiperazines As Novel Αβ-Tubulin Inhibitors. Journal of Biomolecular Structure and Dynamics, 33(10), 2285-2295.
Chicago	Fani N, Bordbar AK, Ghayeb Y, Sepehri S. "Integrating Docking and Molecular Dynamics Approaches for a Series of Proline-Based 2,5-Diketopiperazines As Novel Αβ-Tubulin Inhibitors." Journal of Biomolecular Structure and Dynamics 33, no. 10 (2015): 2285-2295.
Harvard	Fani N et al. (2015) 'Integrating Docking and Molecular Dynamics Approaches for a Series of Proline-Based 2,5-Diketopiperazines As Novel Αβ-Tubulin Inhibitors', Journal of Biomolecular Structure and Dynamics, 33(10), pp. 2285-2295.
Vancouver	Fani N, Bordbar AK, Ghayeb Y, Sepehri S. Integrating Docking and Molecular Dynamics Approaches for a Series of Proline-Based 2,5-Diketopiperazines As Novel Αβ-Tubulin Inhibitors. Journal of Biomolecular Structure and Dynamics. 2015;33(10):2285-2295.
BibTex	@article{ author = {Fani N and Bordbar AK and Ghayeb Y and Sepehri S}, title = {Integrating Docking and Molecular Dynamics Approaches for a Series of Proline-Based 2,5-Diketopiperazines As Novel Αβ-Tubulin Inhibitors}, journal = {Journal of Biomolecular Structure and Dynamics}, volume = {33}, number = {10}, pages = {2285-2295}, year = {2015} }
RIS	TY - JOUR AU - Fani N AU - Bordbar AK AU - Ghayeb Y AU - Sepehri S TI - Integrating Docking and Molecular Dynamics Approaches for a Series of Proline-Based 2,5-Diketopiperazines As Novel Αβ-Tubulin Inhibitors JO - Journal of Biomolecular Structure and Dynamics VL - 33 IS - 10 SP - 2285 EP - 2295 PY - 2015 ER -

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