title: Molecular modelling studies on Arylthioindoles as potent inhibitors of tubulin polymerization.
abstract: The crucial role played by microtubules in the life of eukaryotic cell makes tubulin an important route for the anticancer therapy. The Arylthioindoles (ATIs) along with the corresponding ketone and methylene compounds are potent tubulin assembly inhibitors. We are here reporting the result of a series of docking and molecular dynamics experiments on this series of compounds. The results obtained from our in silico studies not only provided us with an insight on the nature of the binding of the ATIs to tubulin, but were also at the core of the design of a new series of potent inhibitors of tubulin polymerization.
authors.affiliation: Istituto Pasteur - Fondazione Cenci Bolognetti, Dipartimento di Chimica e Tecnologie del Farmaco, Sapienza Università di Roma, Piazzale Aldo Moro 5, I-00185 Roma, Italy. antonio.coluccia@uniroma1.it
authors.forename: Antonio
authors.initials: A
authors.lastname: Coluccia
authors.forename: Davide
authors.initials: D
authors.lastname: Sabbadin
authors.forename: Andrea
authors.initials: A
authors.lastname: Brancale
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology; D001665:Binding Sites / Q000187:drug effects; D003078:Colchicine / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology; D006801:Humans; D007211:Indoles / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology; D008870:Microtubules / Q000187:drug effects; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D009369:Neoplasms / Q000188:drug therapy; D058105:Polymerization / Q000187:drug effects*; D011485:Protein Binding / Q000187:drug effects*; D012984:Software; D013329:Structure-Activity Relationship; D013438:Sulfhydryl Compounds / Q000737:chemistry; D014404:Tubulin / Q000737:chemistry / Q000378:metabolism*; D050257:Tubulin Modulators / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology
chemical_list: D000970:Antineoplastic Agents; D007211:Indoles; D013438:Sulfhydryl Compounds; D014404:Tubulin; D050257:Tubulin Modulators; D003078:Colchicine