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.