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Combinatorial Chemistry & High Throughput Screening


ISSN (Print): 1386-2073
ISSN (Online): 1875-5402

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 and Jerônimo Lameira

Volume 19, Issue 6, 2016

Page: [431 - 436] Pages: 6

DOI: 10.2174/1386207319666160504095838

Price: $65


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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