Application of reverse docking for target prediction of marine compounds with anti-tumor activity

A large number of structures of anti-cancer drug targets have been solved and deposited to the protein data bank already. Identification of the targets for marine compounds with anti-tumor activity presents a challenge for marine natural products scientists. In this study, fast and efficient computational reverse docking was applied to predict the probable targeting proteins of the marine compounds with antitumor activity. Crystal structures of the proteins involved in tumor genesis, growth and metastasis were collected from PDB to construct the anti-tumor protein database (APD) for reverse docking. Two non-commercial docking programs, AutoDock Vina and LeDock, were used to perform the docking. Our results suggest that reverse docking is efficient for target fishing of compounds with known anti-tumor activities. In addition, the results show that performance of reverse docking using LeDock is superior to that using AutoDock Vina. Overall, reverse docking is a fast and efficient computational method to identify the probable target of the compounds with anti-tumor activities, and it can be complementary to the biological testing methods. (C) 2017 Elsevier Inc. All rights reserved.