Molecular Docking and Drug-likeness Prediction of New Potent Tubulin Colchicine Binding Site Inhibitors for Potential Antitumor Drug
Abstract
Cancer is a real public health problem that figures among the main causes of morbidity and mortality in the world. The Colchicine Binding Site (CBS) is an important pocket for potential tubulin polymerization destabilizers. Colchicine binding site inhibitors (CBSI) exhibit their biological effects by inhibiting tubulin assembly and suppressing microtubule formation. In order to identify new potent CBSI, molecular docking and drug likeness prediction were performed. In this context, a collection of 850 similar compounds to combretastatinA-4from PubChem database was docked into the CBS. Out of these, compounds S1 and S2 were found to have highest negative binding energy of -9.462 and -9.017 Kcal/mol respectively. Furthermore, these two compounds were predicted to have satisfying drug likeness properties, indicating that they might be promising lead compounds for further antitumor drug research.
Keywords
Cancer, Colchicine binding site, Glide, Molecular docking, Tubulin.
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