Effect of curcumin and resveratrol on topoisomerase ۲ and matrix metalloproteinases ۲ and ۹: A molecular docking and molecular dynamics simulation study

Resveratrol and Curcumin are essential for therapeutic properties and several human diseases, including cancer. We analyzed the docking and simulation software of Resveratrol and Curcumin to unravel the interaction of both compounds with enzymes. Furthermore, we also discussed the ability of these compounds to act as chemopreventives and the enzymes used in association with each other to find the best result for using other anticancer drugs Doxorubicin with Topoisomerase And Marimastat with MMP۲ and MMP۹, respectively, have broad uses in treating many types of cancer. This study compares the Resveratrol and Curcumin with Doxorubicin and |Mrimastat on topoisomerase and MMPs(۲,۹) structures.The materials which we used in docking and simulation include:Autodock-vina, ViewerLit, BIOVIA, LIGPLOT+,Jmol and OpenBable. To clarify the active site, we used BIOVIA; both Autodock and Autodock Vina have analyzed the interaction between drug and protein. PDBsum for Ramachandran and VMD and NAMD for simulation and Excel.The results of the Autodock-vina software (CPU ۸ and RMSD: ۰.۰۰۰) showed that Curcumin had the most affinity to MMP۹, with affinity energy of -۹.۱ kcal/ mole. Resveratol on MMP۹ with affinity energy -۸.۹ kcal/mole had the most significant impact. After comparing the RMSD of both of them by simulation, through observation, we found that the RMSD of curcumin is almost more adapted to MMP۹ than to resveratrol.Finally, the simulation showed that Curcumin binds to MMP-۹ better than Resveratrol. Therefore, the compounds may theoretically reduce the growth and migration of cancer cells overexpressing the enzymes.

Keywords:

Cancer , docking , simulation , bioinformatics , biology