title: A Computational Analysis of Indomethacin Derivative as Tubulin Inhibitor: Insights into Development of Chemotherapeutic Agents.
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.
authors.forename: Kelly Miranda
authors.initials: KM
authors.lastname: Costa
authors.affiliation: Laboratório de Planejamento e Desenvolvimento de Fármacos, Instituto de Ciências Exatas e Naturais, Universidade Federal do Pará, Belém, Brazil. nahum@ufpa.br.
authors.forename: Cláudio Nahum
authors.initials: CN
authors.lastname: Alves
authors.forename: José Rogério Araújo
authors.initials: JR
authors.lastname: Silva
authors.forename: Jerônimo
authors.initials: J
authors.lastname: Lameira
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry*; D001665:Binding Sites; D003078:Colchicine; D003198:Computer Simulation; D015195:Drug Design; D007213:Indomethacin / Q000494:pharmacology*; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D058105:Polymerization; D013816:Thermodynamics; D050257:Tubulin Modulators / Q000737:chemistry*
chemical_list: D000970:Antineoplastic Agents; D050257:Tubulin Modulators; D003078:Colchicine; D007213:Indomethacin