Molecular Docking Analysis of Used Drugs for the Treatment of Cancer

In this study, the lowest energy molecular structures were determined by conformational analysis of six drugs commonly used in cancer treatment, order to use as initial data for docking simulations. Using AutoDock Vina software, interaction mechanisms 6 FDA approved (Pemetrexed, Irinotecan, Tamoxifen, Gemcitabine, Topotecan and Temozolomide) with DNA investigated. addition, MM/PB(GB)SA calculations drug-DNA under investigation have been performed. The calculated binding affinities free energies interactions showed stability structures. It has found that active site where these molecules interact is same their various interactions, primarily hydrogen bond, play an important role Furthermore, pharmacophoric features investigated determined.The aim work deeply investigate properties title DNA.