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

作者：Costa Kelly Miranda; Alves Claudio Nahum^*; Araujo Silva Jose Rogerio; Lameira Jeronimo

来源：Combinatorial Chemistry & High Throughput Screening, 2016, 19(6): 431-436.

DOI：10.2174/1386207319666160504095838

• Tubulin
• chemotherapeutic agents
• indomethacin derivative
• molecular docking
• molecular dynamics
• binding free energy

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.

• 出版日期2016