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

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

Volume: 19 Issue: 6

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

Affiliation:

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

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.

Cite this article as:

Miranda Costa Kelly, Nahum Alves Cláudio, Rogério Araújo Silva José and Lameira Jerônimo, A Computational Analysis of Indomethacin Derivative as Tubulin Inhibitor: Insights into Development of Chemotherapeutic Agents, Combinatorial Chemistry & High Throughput Screening 2016; 19(6) . https://dx.doi.org/10.2174/1386207319666160504095838