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

[ Vol. 19 , Issue. 6 ]

Author(s):

Kelly Miranda Costa, Cláudio Nahum Alves, José Rogério Araújo Silva and Jerônimo Lameira   Pages 431 - 436 ( 6 )

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.

Affiliation:

Laboratório de Planejamento e Desenvolvimento de Fármacos, Instituto de Ciências Exatas e Naturais, Universidade Federal do Pará, Belém, Brazil.



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