title: Computational comparison of microtubule-stabilising agents laulimalide and peloruside with taxol and colchicine.
abstract: Microtubule-stabilising agents laulimalide and peloruside have been compared with tubulin-interacting drugs paclitaxel and colchicine by different computational approaches. Docking and QSAR-based programs point to a favourable interaction with the beta tubulin paclitaxel binding site, although an additional, preferred binding site has been found at the alpha subunit of tubulin. All together provides a plausible rationalisation of the singular binding features of these microtubule stabilisers and paves the way for future structural studies.
authors.affiliation: Departament de Química Orgànica, Facultat de Química, Universitat de Barcelona, 08028 Barcelona, Catalonia, Spain, EU.
authors.forename: Oriol
authors.initials: O
authors.lastname: Pineda
authors.forename: Jaume
authors.initials: J
authors.lastname: Farràs
authors.forename: Laura
authors.initials: L
authors.lastname: Maccari
authors.forename: Fabrizio
authors.initials: F
authors.lastname: Manetti
authors.forename: Maurizio
authors.initials: M
authors.lastname: Botta
authors.forename: Jaume
authors.initials: J
authors.lastname: Vilarrasa
mesh_terms: D001665:Binding Sites; D019086:Bridged Bicyclo Compounds, Heterocyclic / Q000737:chemistry* / Q000494:pharmacology; D003078:Colchicine / Q000737:chemistry* / Q000494:pharmacology; D007783:Lactones / Q000737:chemistry* / Q000494:pharmacology; D018942:Macrolides; D008870:Microtubules / Q000187:drug effects*; D017239:Paclitaxel / Q000737:chemistry* / Q000494:pharmacology; D011487:Protein Conformation; D021281:Quantitative Structure-Activity Relationship; D043823:Taxoids / Q000737:chemistry* / Q000494:pharmacology; D014404:Tubulin / Q000737:chemistry*
chemical_list: D019086:Bridged Bicyclo Compounds, Heterocyclic; D007783:Lactones; D018942:Macrolides; D043823:Taxoids; D014404:Tubulin; C117305:laulimalide; C414085:peloruside A; D017239:Paclitaxel; D003078:Colchicine