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.
Department of Chemistry, University of Fort Hare, Private Bag X1314, Alice 5700, South Africa.
Adebayo A
AA
Adeniyi
Peter A
PA
Ajibade
D000970:Antineoplastic Agents / Q000138:chemical synthesis / Q000737:chemistry*; D001665:Binding Sites; D056831:Coordination Complexes / Q000138:chemical synthesis / Q000737:chemistry*; D027081:DNA Gyrase / Q000737:chemistry*; D015195:Drug Design; D006655:Histone Deacetylases / Q000737:chemistry*; D006801:Humans; D008024:Ligands; D062105:Molecular Docking Simulation; D009363:Neoplasm Proteins / Q000037:antagonists & inhibitors / Q000737:chemistry*; D057093:Orphan Nuclear Receptors / Q000037:antagonists & inhibitors / Q000737:chemistry*; D012428:Ruthenium / Q000737:chemistry*; D059005:Topoisomerase II Inhibitors
D000970:Antineoplastic Agents; D056831:Coordination Complexes; D008024:Ligands; C403073:NR2E3 protein, human; D009363:Neoplasm Proteins; D057093:Orphan Nuclear Receptors; D059005:Topoisomerase II Inhibitors; D012428:Ruthenium; C543273:HDAC7 protein, human; D006655:Histone Deacetylases; D027081:DNA Gyrase