Anti Carcinogenic Potential of XanthohumolbyInverse Molecular Docking and Quantum Mechanics Approach

Xanthohumol is a flavonoid, isolated from cones of the female inflorescences of the hop plant (Humulus lupulus L.). Hop is largely used in the brewing industry as a preservative and flavoring agent. In the scientific literature one finds ever reports indicating that xanthohumol possesses chemopreventive properties and protects cells against DNA damage caused by chemical carcinogens. Furthermore, it was found that xanthohumol inhibits DNA damage, proliferation of cancer cells (in vitro), inactivates free radicals and induces apoptosis. As xanthohumol could act as an anticarcinogenic agent, a novel inverse molecular docking approach was used to find its new potential human protein targets. Inverse docking was preformed using an in-house docking algorithm and xanthohumol was docked into the predicted binding sites of all protein stuctures from the Protein Data Bank. A numerous of novel potential targets, into which xanthohumol was docked successfully, were found. These could explain known actions or predict new effects of xanthohumol. Furthermore, quantum mechanics (QM) simulation were applied as an alternative approach to inverse docking. Using the Hartree-Fock level of theory and flexible basis set 6-311++G(d,p) we were able to predict activation free energies of xanthohumol towards several chemical carcinogens of the epoxy type. To better model the biological environment in the cell, diferwwwent solvation models were encorporated in the calculations as well. In a poster the results of both methods used in our computational experiments will be presented.

Author(s): Zala Kolenc

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