title: Theoretical and experimental study of polycyclic aromatic compounds as β-tubulin inhibitors.
abstract: In this work, through a docking analysis of compounds from the ZINC chemical library on human β-tubulin using high performance computer cluster, we report new polycyclic aromatic compounds that bind with high energy on the colchicine binding site of β-tubulin, suggesting three new key amino acids. However, molecular dynamic analysis showed low stability in the interaction between ligand and receptor. Results were confirmed experimentally in in vitro and in vivo models that suggest that molecular dynamics simulation is the best option to find new potential β-tubulin inhibitors. Graphical abstract Bennett's acceptance ratio (BAR) method.
authors.affiliation: Facultad de Ciencias Químicas. Av. Universidad s/n, Ciudad Universitaria, San Nicolás de los Garza, Universidad Autónoma de Nuevo León, San Nicolás de los Garza, Nuevo León, 64451, México.
authors.forename: Fabian E
authors.initials: FE
authors.lastname: Olazarán
authors.affiliation: Centro de Biotecnología Genómica, Instituto Politécnico Nacional, Boulevard del Maestro, s/n, Esq. Elías Piña, Reynosa, Tamualipas, Mexico, 88710.
authors.forename: Carlos A
authors.initials: CA
authors.lastname: García-Pérez
authors.affiliation: Department of Chemistry, The University of Texas Rio Grande Valley, 1201 West University Drive, Edinburg, TX, 78539, USA.
authors.forename: Debasish
authors.initials: D
authors.lastname: Bandyopadhyay
authors.affiliation: Facultad de Ciencias Químicas. Av. Universidad s/n, Ciudad Universitaria, San Nicolás de los Garza, Universidad Autónoma de Nuevo León, San Nicolás de los Garza, Nuevo León, 64451, México.
authors.forename: Isaias
authors.initials: I
authors.lastname: Balderas-Rentería
authors.affiliation: Centro de Investigación y de Estudios Avanzados del Instituto Politecnico Nacional, Unidad Monterrey, Apodaca, Nuevo León, 66600, México.
authors.forename: Angel D
authors.initials: AD
authors.lastname: Reyes-Figueroa
authors.affiliation: Department of Biology, University of Konstanz, Universitätsstraβe 10, 78457, Konstanz, Germany.
authors.forename: Lars
authors.initials: L
authors.lastname: Henschke
authors.affiliation: Centro de Biotecnología Genómica, Instituto Politécnico Nacional, Boulevard del Maestro, s/n, Esq. Elías Piña, Reynosa, Tamualipas, Mexico, 88710. gildardors@hotmail.com.
authors.forename: Gildardo
authors.initials: G
authors.lastname: Rivera
mesh_terms: D001665:Binding Sites; D003078:Colchicine / Q000737:chemistry; D006367:HeLa Cells; D006801:Humans; D008024:Ligands; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D009369:Neoplasms / Q000188:drug therapy / Q000235:genetics; D011084:Polycyclic Aromatic Hydrocarbons / Q000737:chemistry*; D054852:Small Molecule Libraries; D013329:Structure-Activity Relationship; D014404:Tubulin / Q000737:chemistry*; D050257:Tubulin Modulators / Q000737:chemistry*; D014584:User-Computer Interface
chemical_list: D008024:Ligands; D011084:Polycyclic Aromatic Hydrocarbons; D054852:Small Molecule Libraries; D014404:Tubulin; D050257:Tubulin Modulators; D003078:Colchicine
keywords: Anticancer; Colchicine; Inhibitors; Virtual screening; β-Tubulin