Identification of new inhibitors of tubulin from marine resources using structure-based virtual screening

Marine organisms are one of the valuable resource of pharmaceutical. In the last decade, the commercial value of these organisms and the use of compounds derived from them in biological research and drug development, have made them as an important new source for anti-cancer drugs. Microtubules are one of important drug targets in cancer cells therapy and their related inhibitors are being developed widely. In this study the structure of more than 3,000 compounds that contributed marine organism were constructed and optimized by ChemAxon. The affinity of compounds into colchicine/epothilone binding sites in αβ-tubulin structure, was examined using structure-based virtual screening (docking). Results of docking studies were shown that some compounds have high and better binding affinity than colchicine and epothilone inhibitors. MNP14107 and MNP0565 compounds have high affinity for the colchicine and epothilone binding sites respectively. We propose the MNP14107 and MNP0565 compounds as new and the best candidates for the inhibition of tubulin.