In order to address some of the limiting factors in the development of Ru(II) complexes for clinical use against cancer, we make use of docking packages: GLIDE, GOLD, MOLEGRO, AUTODOC and VINA to predict the targets of some ruthenium complexes such as RAPTA complexes and new modelled compounds. Also, there is a clear evidence from the docking results that activation of ruthenium(II) complexes for receptor interaction is through hydrolysis. Despite many of the glaring challenges in docking of metal complexes due to lack of proper force fields, many of our results are in good agreement with proposed experimental targets of RAPTA complexes. Introduction of atomic charges from the DFT calculation into the docking of the Ru(II) complexes to their proposed targets is found to improve the prediction. In addition, results obtained from NEDA analysis shows that charge transfer (CT), polarizability (POL) and electrostatic (ES) properties contribute significantly to the stability of Ru(II) complexes. Recently, we advance our study on the receptor interaction of Ru(II) complexes using molecular dynamic and metadynamic methods under the theoretical approach of QMMM as implemented in the combination of CPMD and GROMOS simulation packages. The results are found to be in a very good agreement with the experimental and give further insight into the dynamic interaction of Ru(II) complexes with receptors. References 1. Adeniyi, A.A.; Ajibade, P.A. Molecules, 2013, 18, 3760-3778. 2. Adeniyi, A.A.; Ajibade, P.A. J. Mol. Model. 2013, 19(3), 1325-1338. 3. Adeniyi, A.A.; Ajibade, P.A. Molecules, 2013, 18(9), 10829-10856. 4. Adeniyi, A.A.; Ajibade, P.A. J. Mol. Graph. Model. 2012, 38, 60-69.

Computational study of anticancer activities of ruthenium(II) complexes against selected cancer receptors

251st National Meeting (2016)

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