A Computational Analysis of Indomethacin Derivative as Tubulin Inhibitor: Insights into Development of Chemotherapeutic Agents

Author(s): Kelly Miranda Costa, Cláudio Nahum Alves, José Rogério Araújo Silva, Jerônimo Lameira

Journal Name: Combinatorial Chemistry & High Throughput Screening
Accelerated Technologies for Biotechnology, Bioassays, Medicinal Chemistry and Natural Products Research

Volume 19 , Issue 6 , 2016


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Abstract:

Tubulin is a potent molecular target for development of anticancer agents. In this report, the binding of non-steroidal anti-inflammatory drugs as tubulin inhibitors potential are investigated by extensive computational techniques, such as, molecular docking, molecular dynamics simulations and binding free energy calculations. The results suggest that a potent indomethacin derivative inhibits the tubulin polymerization by interacting on the colchicine-site binding. This potential chemotherapeutic agent showed high stability in the molecular dynamics simulations, when complexed on the same binding site of colchicine, a potent and toxic, tubulin inhibitor. Then, our results can be useful designing new compounds for cancer treatments.

Keywords: Tubulin, chemotherapeutic agents, indomethacin derivative, molecular docking, molecular dynamics, binding free energy.

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Article Details

VOLUME: 19
ISSUE: 6
Year: 2016
Published on: 08 June, 2016
Page: [431 - 436]
Pages: 6
DOI: 10.2174/1386207319666160504095838
Price: $65

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