BACKGROUND Microtubules are dynamic filamentous cytoskeletal structures which play several key roles in cell proliferation and trafficking. They are supposed to contribute in the development of important therapeutic targeting tumor cells. Chalcones are important group of natural compounds abundantly found in fruits & vegetables that are known to possess anticancer activity. We have used QSAR and docking studies to understand the structural requirement of chalcones for understanding the mechanism of microtubule polymerization inhibition. METHODS Three dimensional (3D) QSAR (CoMFA and CoMSIA), pharmacophore mapping and molecular docking studies were performed for the generation of structure activity relationship of combretastatin-like chalcones through statistical models and contour maps. RESULTS Structure activity relationship revealed that substitution of electrostatic, steric and donor groups may enhance the biological activity of compounds as inhibitors of microtubule polymerization. From the docking study, it was clear that compounds bind at the active site of tubulin protein. CONCLUSION The given strategies of modelling could be an encouraging way for designing more potent compounds as well as for the elucidation of protein-ligand interaction.

中文翻译：

---

进一步了解Combretastatin样的Chalcones作为微管聚合抑制剂的结构要求。

背景技术微管是动态的丝状细胞骨架结构，其在细胞增殖和运输中起几个关键作用。它们被认为有助于重要的治疗性靶向肿瘤细胞的发展。查尔酮是在水果和蔬菜中大量发现的重要天然化合物，已知具有抗癌活性。我们已经使用QSAR和对接研究来了解查耳酮的结构要求，以了解微管聚合抑制的机理。方法进行三维（3D）QSAR（CoMFA和CoMSIA），药效团作图和分子对接研究，以通过统计模型和轮廓图生成康维他汀类查耳酮的结构活性关系。结果结构活性关系表明，取代静电，空间和供体基团可以增强化合物作为微管聚合抑制剂的生物活性。从对接研究中可以清楚地看出，化合物在微管蛋白蛋白质的活性位点结合。结论给定的建模策略可能是设计更有效的化合物以及阐明蛋白质-配体相互作用的一种令人鼓舞的方法。