Pineda Oriol, Farràs Jaume, Maccari Laura, Manetti Fabrizio, Botta Maurizio, Vilarrasa Jaume
Departament de Química Orgànica, Facultat de Química, Universitat de Barcelona, 08028 Barcelona, Catalonia, Spain, EU.
Bioorg Med Chem Lett. 2004 Oct 4;14(19):4825-9. doi: 10.1016/j.bmcl.2004.07.053.
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.
已通过不同的计算方法，将微管稳定剂 laulimalide 和 peloruside 与微管蛋白相互作用药物紫杉醇和秋水仙碱进行了比较。基于对接和定量构效关系的程序表明，它们与β微管蛋白的紫杉醇结合位点存在良好的相互作用，尽管在微管蛋白的α亚基上还发现了一个额外的、更优的结合位点。所有这些共同为这些微管稳定剂独特的结合特性提供了合理的解释，并为未来的结构研究铺平了道路。
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