Inhibitory activities and possible anticancer targets of Ru(II)-based complexes using computational docking method

In an effort to search for better alternatives to cis-platin and its derivatives that are non-selective cytotoxic anticancer agents, many metal based complexes especially that of Ru(II) that will have alternate targets other than universal target such as DNA have been suggested. This paper focus more on finding an alternative protein targets other DNA for some Ru(II)-based complexes using computational docking as a means of addressing commonly reported research challenges with regards to the lack of proper understanding of the anticancer targets of Ru-based complexes. The observed interactions through our docking studies showed that, besides predicted targets such as CatB, HP-NCP and kinase which is in good agreement with experiment since they have been experimentally suggested as possible target of Ru-based anticancer agents, other targets such as RNR and HDAC7 are proposed. Majority of the complexes on the average showed good interactions with rHA which will most likely enhance their pharmacokinetic properties. There is the possibility of some of them acting as anticancer and as antibacterial agent because they bind more favourably with DNA-Gyrase.

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► We model new Ru(II)-based complexes that especially carry carboxylic group and compare them with best of RAPTA complexes.
► We docked the Ru(II)-based metal complexes to ten receptors as alternative anticancer targets using Autodock and Glide after their ab initio optimization.
► We obtained good correlation between the docking and the experimental results and the possible targets of the complexes as anticancer were predicted.
► Analysis of the binding site interactions was used to predict most probable factors that determine the anticancer activities of the complexes.